potassium 3-[2-[(1E,3Z,5Z)-3-bromo-5-[1,1-dimethyl-6,8-disulfo-3-(3-sulfopropyl)benzo[e]indol-2-ylidene]penta-1,3-dienyl]-1,1-dimethyl-6,8-disulfo-2H-benzo[e]indol-3-yl]propane-1-sulfonate

C39H42BrKN2O18S6 — CID 166070367

About potassium 3-[2-[(1E,3Z,5Z)-3-bromo-5-[1,1-dimethyl-6,8-disulfo-3-(3-sulfopropyl)benzo[e]indol-2-ylidene]penta-1,3-dienyl]-1,1-dimethyl-6,8-disulfo-2H-benzo[e]indol-3-yl]propane-1-sulfonate

potassium 3-[2-[(1E,3Z,5Z)-3-bromo-5-[1,1-dimethyl-6,8-disulfo-3-(3-sulfopropyl)benzo[e]indol-2-ylidene]penta-1,3-dienyl]-1,1-dimethyl-6,8-disulfo-2H-benzo[e]indol-3-yl]propane-1-sulfonate (PubChem CID 166070367) has the molecular formula C39H42BrKN2O18S6 and a molecular weight of 1138.16 g/mol. Its IUPAC name is potassium 3-[2-[(1E,3Z,5Z)-3-bromo-5-[1,1-dimethyl-6,8-disulfo-3-(3-sulfopropyl)benzo[e]indol-2-ylidene]penta-1,3-dienyl]-1,1-dimethyl-6,8-disulfo-2H-benzo[e]indol-3-yl]propane-1-sulfonate.

Molecular Properties

• Compound Name: potassium 3-[2-[(1E,3Z,5Z)-3-bromo-5-[1,1-dimethyl-6,8-disulfo-3-(3-sulfopropyl)benzo[e]indol-2-ylidene]penta-1,3-dienyl]-1,1-dimethyl-6,8-disulfo-2H-benzo[e]indol-3-yl]propane-1-sulfonate
• PubChem CID: 166070367
• Molecular Formula: C39H42BrKN2O18S6
• Molecular Weight: 1138.16 g/mol
• Exact Mass: 1135.96
• IUPAC Name: potassium 3-[2-[(1E,3Z,5Z)-3-bromo-5-[1,1-dimethyl-6,8-disulfo-3-(3-sulfopropyl)benzo[e]indol-2-ylidene]penta-1,3-dienyl]-1,1-dimethyl-6,8-disulfo-2H-benzo[e]indol-3-yl]propane-1-sulfonate
• SMILES: CC1(C)/C(=C/C=C(Br)/C=C/C2N(CCCS(=O)(=O)[O-])c3ccc4c(S(=O)(=O)O)cc(S(=O)(=O)O)cc4c3C2(C)C)N(CCCS(=O)(=O)O)c2ccc3c(S(=O)(=O)O)cc(S(=O)(=O)O)cc3c21.[K+]
• InChI: InChI=1S/C39H43BrN2O18S6.K/c1-38(2)34(41(15-5-17-61(43,44)45)30-11-9-26-28(36(30)38)19-24(63(49,50)51)21-32(26)65(55,56)57)13-7-23(40)8-14-35-39(3,4)37-29-20-25(64(52,53)54)22-33(66(58,59)60)27(29)10-12-31(37)42(35)16-6-18-62(46,47)48;/h7-14,19-22,34H,5-6,15-18H2,1-4H3,(H,43,44,45)(H,46,47,48)(H,49,50,51)(H,52,53,54)(H,55,56,57)(H,58,59,60);/q;+1/p-1/b13-7+,23-8-,35-14-
• InChIKey: BOEZPDCUMQALLA-XTQPQWNHSA-M
• XLogP: 2.18
• TPSA: 335.53 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 15
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1138.16
LogP ≤ 5	2.18
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of potassium 3-[2-[(1E,3Z,5Z)-3-bromo-5-[1,1-dimethyl-6,8-disulfo-3-(3-sulfopropyl)benzo[e]indol-2-ylidene]penta-1,3-dienyl]-1,1-dimethyl-6,8-disulfo-2H-benzo[e]indol-3-yl]propane-1-sulfonate?

The IUPAC name of potassium 3-[2-[(1E,3Z,5Z)-3-bromo-5-[1,1-dimethyl-6,8-disulfo-3-(3-sulfopropyl)benzo[e]indol-2-ylidene]penta-1,3-dienyl]-1,1-dimethyl-6,8-disulfo-2H-benzo[e]indol-3-yl]propane-1-sulfonate (CID 166070367) is potassium 3-[2-[(1E,3Z,5Z)-3-bromo-5-[1,1-dimethyl-6,8-disulfo-3-(3-sulfopropyl)benzo[e]indol-2-ylidene]penta-1,3-dienyl]-1,1-dimethyl-6,8-disulfo-2H-benzo[e]indol-3-yl]propane-1-sulfonate.

What is the SMILES notation for potassium 3-[2-[(1E,3Z,5Z)-3-bromo-5-[1,1-dimethyl-6,8-disulfo-3-(3-sulfopropyl)benzo[e]indol-2-ylidene]penta-1,3-dienyl]-1,1-dimethyl-6,8-disulfo-2H-benzo[e]indol-3-yl]propane-1-sulfonate?

The canonical SMILES for potassium 3-[2-[(1E,3Z,5Z)-3-bromo-5-[1,1-dimethyl-6,8-disulfo-3-(3-sulfopropyl)benzo[e]indol-2-ylidene]penta-1,3-dienyl]-1,1-dimethyl-6,8-disulfo-2H-benzo[e]indol-3-yl]propane-1-sulfonate is CC1(C)/C(=C/C=C(Br)/C=C/C2N(CCCS(=O)(=O)[O-])c3ccc4c(S(=O)(=O)O)cc(S(=O)(=O)O)cc4c3C2(C)C)N(CCCS(=O)(=O)O)c2ccc3c(S(=O)(=O)O)cc(S(=O)(=O)O)cc3c21.[K+].

What is the InChIKey of potassium 3-[2-[(1E,3Z,5Z)-3-bromo-5-[1,1-dimethyl-6,8-disulfo-3-(3-sulfopropyl)benzo[e]indol-2-ylidene]penta-1,3-dienyl]-1,1-dimethyl-6,8-disulfo-2H-benzo[e]indol-3-yl]propane-1-sulfonate?

The InChIKey is BOEZPDCUMQALLA-XTQPQWNHSA-M. The full InChI is InChI=1S/C39H43BrN2O18S6.K/c1-38(2)34(41(15-5-17-61(43,44)45)30-11-9-26-28(36(30)38)19-24(63(49,50)51)21-32(26)65(55,56)57)13-7-23(40)8-14-35-39(3,4)37-29-20-25(64(52,53)54)22-33(66(58,59)60)27(29)10-12-31(37)42(35)16-6-18-62(46,47)48;/h7-14,19-22,34H,5-6,15-18H2,1-4H3,(H,43,44,45)(H,46,47,48)(H,49,50,51)(H,52,53,54)(H,55,56,57)(H,58,59,60);/q;+1/p-1/b13-7+,23-8-,35-14-;.

What are the key properties of potassium 3-[2-[(1E,3Z,5Z)-3-bromo-5-[1,1-dimethyl-6,8-disulfo-3-(3-sulfopropyl)benzo[e]indol-2-ylidene]penta-1,3-dienyl]-1,1-dimethyl-6,8-disulfo-2H-benzo[e]indol-3-yl]propane-1-sulfonate?

potassium 3-[2-[(1E,3Z,5Z)-3-bromo-5-[1,1-dimethyl-6,8-disulfo-3-(3-sulfopropyl)benzo[e]indol-2-ylidene]penta-1,3-dienyl]-1,1-dimethyl-6,8-disulfo-2H-benzo[e]indol-3-yl]propane-1-sulfonate has a molecular weight of 1138.16 g/mol, XLogP of 2.18, 15 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for potassium 3-[2-[(1E,3Z,5Z)-3-bromo-5-[1,1-dimethyl-6,8-disulfo-3-(3-sulfopropyl)benzo[e]indol-2-ylidene]penta-1,3-dienyl]-1,1-dimethyl-6,8-disulfo-2H-benzo[e]indol-3-yl]propane-1-sulfonate is sourced from PubChem (CID 166070367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).