tripotassium;(2Z)-3-(5-carboxypentyl)-1,1-dimethyl-2-[(2E,4E)-5-(1,1,3-trimethyl-6,8-disulfonatobenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]benzo[e]indole-6,8-disulfonate

C40H39K3N2O14S4 — CID 167996528

About tripotassium;(2Z)-3-(5-carboxypentyl)-1,1-dimethyl-2-[(2E,4E)-5-(1,1,3-trimethyl-6,8-disulfonatobenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]benzo[e]indole-6,8-disulfonate

tripotassium;(2Z)-3-(5-carboxypentyl)-1,1-dimethyl-2-[(2E,4E)-5-(1,1,3-trimethyl-6,8-disulfonatobenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]benzo[e]indole-6,8-disulfonate (PubChem CID 167996528) has the molecular formula C40H39K3N2O14S4 and a molecular weight of 1017.31 g/mol. Its IUPAC name is tripotassium;(2Z)-3-(5-carboxypentyl)-1,1-dimethyl-2-[(2E,4E)-5-(1,1,3-trimethyl-6,8-disulfonatobenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]benzo[e]indole-6,8-disulfonate.

Molecular Properties

• Compound Name: tripotassium;(2Z)-3-(5-carboxypentyl)-1,1-dimethyl-2-[(2E,4E)-5-(1,1,3-trimethyl-6,8-disulfonatobenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]benzo[e]indole-6,8-disulfonate
• PubChem CID: 167996528
• Molecular Formula: C40H39K3N2O14S4
• Molecular Weight: 1017.31 g/mol
• Exact Mass: 1016.02
• IUPAC Name: tripotassium;(2Z)-3-(5-carboxypentyl)-1,1-dimethyl-2-[(2E,4E)-5-(1,1,3-trimethyl-6,8-disulfonatobenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]benzo[e]indole-6,8-disulfonate
• SMILES: C[N+]1=C(/C=C/C=C/C=C2\N(CCCCCC(=O)O)c3ccc4c(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])cc4c3C2(C)C)C(C)(C)c2c1ccc1c(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])cc21.[K+].[K+].[K+]
• InChI: InChI=1S/C40H42N2O14S4.3K/c1-39(2)34(41(5)30-17-15-26-28(37(30)39)20-24(57(45,46)47)22-32(26)59(51,52)53)12-8-6-9-13-35-40(3,4)38-29-21-25(58(48,49)50)23-33(60(54,55)56)27(29)16-18-31(38)42(35)19-11-7-10-14-36(43)44;;;/h6,8-9,12-13,15-18,20-23H,7,10-11,14,19H2,1-5H3,(H4-,43,44,45,46,47,48,49,50,51,52,53,54,55,56);;;/q;3*+1/p-3
• InChIKey: MMQQUABRDYPOFX-UHFFFAOYSA-K
• XLogP: -3.93
• TPSA: 272.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 13
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1017.31
LogP ≤ 5	-3.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tripotassium;(2Z)-3-(5-carboxypentyl)-1,1-dimethyl-2-[(2E,4E)-5-(1,1,3-trimethyl-6,8-disulfonatobenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]benzo[e]indole-6,8-disulfonate?

The IUPAC name of tripotassium;(2Z)-3-(5-carboxypentyl)-1,1-dimethyl-2-[(2E,4E)-5-(1,1,3-trimethyl-6,8-disulfonatobenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]benzo[e]indole-6,8-disulfonate (CID 167996528) is tripotassium;(2Z)-3-(5-carboxypentyl)-1,1-dimethyl-2-[(2E,4E)-5-(1,1,3-trimethyl-6,8-disulfonatobenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]benzo[e]indole-6,8-disulfonate.

What is the SMILES notation for tripotassium;(2Z)-3-(5-carboxypentyl)-1,1-dimethyl-2-[(2E,4E)-5-(1,1,3-trimethyl-6,8-disulfonatobenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]benzo[e]indole-6,8-disulfonate?

The canonical SMILES for tripotassium;(2Z)-3-(5-carboxypentyl)-1,1-dimethyl-2-[(2E,4E)-5-(1,1,3-trimethyl-6,8-disulfonatobenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]benzo[e]indole-6,8-disulfonate is C[N+]1=C(/C=C/C=C/C=C2\N(CCCCCC(=O)O)c3ccc4c(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])cc4c3C2(C)C)C(C)(C)c2c1ccc1c(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])cc21.[K+].[K+].[K+].

What is the InChIKey of tripotassium;(2Z)-3-(5-carboxypentyl)-1,1-dimethyl-2-[(2E,4E)-5-(1,1,3-trimethyl-6,8-disulfonatobenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]benzo[e]indole-6,8-disulfonate?

The InChIKey is MMQQUABRDYPOFX-UHFFFAOYSA-K. The full InChI is InChI=1S/C40H42N2O14S4.3K/c1-39(2)34(41(5)30-17-15-26-28(37(30)39)20-24(57(45,46)47)22-32(26)59(51,52)53)12-8-6-9-13-35-40(3,4)38-29-21-25(58(48,49)50)23-33(60(54,55)56)27(29)16-18-31(38)42(35)19-11-7-10-14-36(43)44;;;/h6,8-9,12-13,15-18,20-23H,7,10-11,14,19H2,1-5H3,(H4-,43,44,45,46,47,48,49,50,51,52,53,54,55,56);;;/q;3*+1/p-3.

What are the key properties of tripotassium;(2Z)-3-(5-carboxypentyl)-1,1-dimethyl-2-[(2E,4E)-5-(1,1,3-trimethyl-6,8-disulfonatobenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]benzo[e]indole-6,8-disulfonate?

tripotassium;(2Z)-3-(5-carboxypentyl)-1,1-dimethyl-2-[(2E,4E)-5-(1,1,3-trimethyl-6,8-disulfonatobenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]benzo[e]indole-6,8-disulfonate has a molecular weight of 1017.31 g/mol, XLogP of -3.93, 13 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for tripotassium;(2Z)-3-(5-carboxypentyl)-1,1-dimethyl-2-[(2E,4E)-5-(1,1,3-trimethyl-6,8-disulfonatobenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]benzo[e]indole-6,8-disulfonate is sourced from PubChem (CID 167996528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).