dipotassium;(2E)-3-[6-(6-aminohexylamino)-6-oxohexyl]-1,1-dimethyl-2-[(2E,4Z)-5-(1,1,3-trimethyl-6-sulfo-8-sulfonatobenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]benzo[e]indole-6,8-disulfonate

C46H54K2N4O13S4 — CID 171705483

About dipotassium;(2E)-3-[6-(6-aminohexylamino)-6-oxohexyl]-1,1-dimethyl-2-[(2E,4Z)-5-(1,1,3-trimethyl-6-sulfo-8-sulfonatobenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]benzo[e]indole-6,8-disulfonate

dipotassium;(2E)-3-[6-(6-aminohexylamino)-6-oxohexyl]-1,1-dimethyl-2-[(2E,4Z)-5-(1,1,3-trimethyl-6-sulfo-8-sulfonatobenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]benzo[e]indole-6,8-disulfonate (PubChem CID 171705483) has the molecular formula C46H54K2N4O13S4 and a molecular weight of 1077.42 g/mol. Its IUPAC name is dipotassium;(2E)-3-[6-(6-aminohexylamino)-6-oxohexyl]-1,1-dimethyl-2-[(2E,4Z)-5-(1,1,3-trimethyl-6-sulfo-8-sulfonatobenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]benzo[e]indole-6,8-disulfonate.

Molecular Properties

• Compound Name: dipotassium;(2E)-3-[6-(6-aminohexylamino)-6-oxohexyl]-1,1-dimethyl-2-[(2E,4Z)-5-(1,1,3-trimethyl-6-sulfo-8-sulfonatobenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]benzo[e]indole-6,8-disulfonate
• PubChem CID: 171705483
• Molecular Formula: C46H54K2N4O13S4
• Molecular Weight: 1077.42 g/mol
• Exact Mass: 1076.18
• IUPAC Name: dipotassium;(2E)-3-[6-(6-aminohexylamino)-6-oxohexyl]-1,1-dimethyl-2-[(2E,4Z)-5-(1,1,3-trimethyl-6-sulfo-8-sulfonatobenzo[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)NCCCCCCN)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+]
• InChI: InChI=1S/C46H56N4O13S4.2K/c1-45(2)40(49(5)36-21-19-32-34(43(36)45)26-30(64(52,53)54)28-38(32)66(58,59)60)16-10-8-11-17-41-46(3,4)44-35-27-31(65(55,56)57)29-39(67(61,62)63)33(35)20-22-37(44)50(41)25-15-9-12-18-42(51)48-24-14-7-6-13-23-47;;/h8,10-11,16-17,19-22,26-29H,6-7,9,12-15,18,23-25,47H2,1-5H3,(H4-,48,51,52,53,54,55,56,57,58,59,60,61,62,63);;/q;2*+1/p-2
• InChIKey: UHRNSQDVKXPMOX-UHFFFAOYSA-L
• XLogP: -0.04
• TPSA: 287.34 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 19
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1077.42
LogP ≤ 5	-0.04
H-Bond Donors ≤ 5	3
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 dipotassium;(2E)-3-[6-(6-aminohexylamino)-6-oxohexyl]-1,1-dimethyl-2-[(2E,4Z)-5-(1,1,3-trimethyl-6-sulfo-8-sulfonatobenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]benzo[e]indole-6,8-disulfonate?

The IUPAC name of dipotassium;(2E)-3-[6-(6-aminohexylamino)-6-oxohexyl]-1,1-dimethyl-2-[(2E,4Z)-5-(1,1,3-trimethyl-6-sulfo-8-sulfonatobenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]benzo[e]indole-6,8-disulfonate (CID 171705483) is dipotassium;(2E)-3-[6-(6-aminohexylamino)-6-oxohexyl]-1,1-dimethyl-2-[(2E,4Z)-5-(1,1,3-trimethyl-6-sulfo-8-sulfonatobenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]benzo[e]indole-6,8-disulfonate.

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

The canonical SMILES for dipotassium;(2E)-3-[6-(6-aminohexylamino)-6-oxohexyl]-1,1-dimethyl-2-[(2E,4Z)-5-(1,1,3-trimethyl-6-sulfo-8-sulfonatobenzo[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)NCCCCCCN)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+].

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

The InChIKey is UHRNSQDVKXPMOX-UHFFFAOYSA-L. The full InChI is InChI=1S/C46H56N4O13S4.2K/c1-45(2)40(49(5)36-21-19-32-34(43(36)45)26-30(64(52,53)54)28-38(32)66(58,59)60)16-10-8-11-17-41-46(3,4)44-35-27-31(65(55,56)57)29-39(67(61,62)63)33(35)20-22-37(44)50(41)25-15-9-12-18-42(51)48-24-14-7-6-13-23-47;;/h8,10-11,16-17,19-22,26-29H,6-7,9,12-15,18,23-25,47H2,1-5H3,(H4-,48,51,52,53,54,55,56,57,58,59,60,61,62,63);;/q;2*+1/p-2.

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

dipotassium;(2E)-3-[6-(6-aminohexylamino)-6-oxohexyl]-1,1-dimethyl-2-[(2E,4Z)-5-(1,1,3-trimethyl-6-sulfo-8-sulfonatobenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]benzo[e]indole-6,8-disulfonate has a molecular weight of 1077.42 g/mol, XLogP of -0.04, 19 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for dipotassium;(2E)-3-[6-(6-aminohexylamino)-6-oxohexyl]-1,1-dimethyl-2-[(2E,4Z)-5-(1,1,3-trimethyl-6-sulfo-8-sulfonatobenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]benzo[e]indole-6,8-disulfonate is sourced from PubChem (CID 171705483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).