2-{[(2E,4E,6E,12E)-hexadeca-2,4,6,8,10,12,14-heptaene-1-sulfinyl]imino}-1$l^{5},2-diazen-2-ium-1-id-1-yl

• ChemBase编号: 109496
• 分子式: C16H19N3OS
• 平均质量: 301.40656
• 单一同位素质量: 301.12488324
• SMILES: C/C=C/C=C/C=C/C=C/C=C/C=C/C=C/CS(=O)N=[N+]=[N-]
• Canonical SMILES: C/C=C/C=C/C=C/C=C/C=C/C=C/C=C/CS(=O)N=[N+]=[N-]
• InChI: InChI=1S/C16H19N3OS/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21(20)19-18-17/h2-15H,16H2,1H3/b3-2?,5-4+,7-6?,9-8?,11-10+,13-12+,15-14+
• InChIKey: VVLZFCHGCQOONM-ICRYKJKBSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(2E,4E,6E,12E)-hexadeca-2,4,6,8,10,12,14-heptaene-1-sulfinyl]imino}-1$l^{5},2-diazen-2-ium-1-id-1-yl
• IUPAC传统名: 2-{[(2E,4E,6E,12E)-hexadeca-2,4,6,8,10,12,14-heptaene-1-sulfinyl]imino}-1$l^{5},2-diazen-2-ium-1-id-1-yl
• 别名: BORREL'S BLUE

登记号

• PubChem SID: 162106289
• PubChem CID: 0

理论计算性质

• Acid pKa: 16.70958
• 质子受体: 0
• 质子供体: 0
• 摩尔折射率: 99.588 cm^3
• 极化表面积: 53.28 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

详细说明

MP Biomedicals - 05211305

MP Biomedicals Rare Chemical collection