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 ID: 109496
• Molecular Formular: C16H19N3OS
• Molecular Mass: 301.40656
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162106289
• PubChem CID: 0

CALCULATED PROPERTIES

• Acid pKa: 16.70958
• H Acceptors: 0
• H Donor: 0
• Molar Refractivity: 99.588 cm^3
• Polar Surface Area: 53.28 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05211305

MP Biomedicals Rare Chemical collection