16-(2-carboxylato-5-{[(2,5-dioxopyrrolidin-1-yl)oxy]carbonyl}phenyl)-3λ4-oxa-9,23-diazaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1,3,5(28),13,15,17,19(27)-heptaen-3-ylium

• ChemBase编号: 153664
• 分子式: C37H33N3O7
• 平均质量: 631.67382
• 单一同位素质量: 631.23185041
• SMILES: c1cc(c(cc1C(=O)ON1C(=O)CCC1=O)c1c2cc3c4c(c2[o+]c2c1cc1c5c2CCCN5CCC1)CCCN4CCC3)C(=O)[O-]
• Canonical SMILES: O=C(c1ccc(c(c1)c1c2cc3CCCN4c3c(c2[o+]c2c1cc1CCCN3c1c2CCC3)CCC4)C(=O)[O-])ON1C(=O)CCC1=O
• InChI: InChI=1S/C37H33N3O7/c41-29-11-12-30(42)40(29)47-37(45)22-9-10-23(36(43)44)26(19-22)31-27-17-20-5-1-13-38-15-3-7-24(32(20)38)34(27)46-35-25-8-4-16-39-14-2-6-21(33(25)39)18-28(31)35/h9-10,17-19H,1-8,11-16H2
• InChIKey: KWADUASJUMATIK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 16-(2-carboxylato-5-{[(2,5-dioxopyrrolidin-1-yl)oxy]carbonyl}phenyl)-3λ^4-oxa-9,23-diazaheptacyclo[17.7.1.1^5,^9.0^2,^1^7.0^4,^1^5.0^2^3,^2^7.0^1^3,^2^8]octacosa-1,3,5(28),13,15,17,19(27)-heptaen-3-ylium
• IUPAC传统名: 16-(2-carboxylato-5-{[(2,5-dioxopyrrolidin-1-yl)oxy]carbonyl}phenyl)-3λ^4-oxa-9,23-diazaheptacyclo[17.7.1.1^5,^9.0^2,^1^7.0^4,^1^5.0^2^3,^2^7.0^1^3,^2^8]octacosa-1,3,5(28),13,15,17,19(27)-heptaen-3-ylium
• 别名: 6-Carboxy-X-rhodamine N-succinimidyl ester

登记号

• CAS号: 216699-36-4
• MDL号: MFCD07437881
• PubChem SID: 162247803
• PubChem CID: 2762610

理论计算性质

• Acid pKa: 3.121569
• 质子受体: 8
• 质子供体: 0
• LogD (pH = 5.5): 4.3311157
• LogD (pH = 7.4): 3.23984
• Log P: 6.4425607
• 摩尔折射率: 188.1531 cm^3
• 极化性: 68.69649 Å^3
• 极化表面积: 123.43 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false

分子性质

安全信息

• 欧盟危险性物质标志: 刺激性(Irritant) (Xi)
• 德国WGK号: 3
• 危险公开号: 36/37/38
• 安全公开号: 26-36
• GHS危险品标识: GHS07
• GHS警示词: Warning
• GHS危险声明: H315-H319-H335
• GHS警示性声明: P261-P305 + P351 + P338
• 个人保护装置: dust mask type N95 (US), Eyeshields, Gloves
• 保存温度: -20°C

产品相关信息

• 适用性: in accordance for fluorescence; suitable for fluorescence
• 产品线: BioReagent
• Empirical Formula (Hill Notation): C37H33N3O7

详细说明

Sigma Aldrich - 44617

Other Notes
Real-time PCR for nucleic acid detection using labeled primers or nucleotides with this rhodamine X derivative