(2Z)-1-[6-(6-aminohexylamino)-6-oxohexyl]-3,3-dimethyl-2-[(2E)-2-[3-[(E)-2-(1,3,3-trimethyl-5-sulfoindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]indole-5-sulfonic acid

C43H59N4O7S2+ — CID 167996542

About (2Z)-1-[6-(6-aminohexylamino)-6-oxohexyl]-3,3-dimethyl-2-[(2E)-2-[3-[(E)-2-(1,3,3-trimethyl-5-sulfoindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]indole-5-sulfonic acid

(2Z)-1-[6-(6-aminohexylamino)-6-oxohexyl]-3,3-dimethyl-2-[(2E)-2-[3-[(E)-2-(1,3,3-trimethyl-5-sulfoindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]indole-5-sulfonic acid (PubChem CID 167996542) has the molecular formula C43H59N4O7S2+ and a molecular weight of 808.10 g/mol. Its IUPAC name is (2Z)-1-[6-(6-aminohexylamino)-6-oxohexyl]-3,3-dimethyl-2-[(2E)-2-[3-[(E)-2-(1,3,3-trimethyl-5-sulfoindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]indole-5-sulfonic acid.

Molecular Properties

• Compound Name: (2Z)-1-[6-(6-aminohexylamino)-6-oxohexyl]-3,3-dimethyl-2-[(2E)-2-[3-[(E)-2-(1,3,3-trimethyl-5-sulfoindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]indole-5-sulfonic acid
• PubChem CID: 167996542
• Molecular Formula: C43H59N4O7S2+
• Molecular Weight: 808.10 g/mol
• Exact Mass: 807.38
• IUPAC Name: (2Z)-1-[6-(6-aminohexylamino)-6-oxohexyl]-3,3-dimethyl-2-[(2E)-2-[3-[(E)-2-(1,3,3-trimethyl-5-sulfoindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]indole-5-sulfonic acid
• SMILES: C[N+]1=C(/C=C/C2=C/C(=C/C=C3\N(CCCCCC(=O)NCCCCCCN)c4ccc(S(=O)(=O)O)cc4C3(C)C)CCC2)C(C)(C)c2cc(S(=O)(=O)O)ccc21
• InChI: InChI=1S/C43H58N4O7S2/c1-42(2)35-29-33(55(49,50)51)19-21-37(35)46(5)39(42)23-17-31-14-13-15-32(28-31)18-24-40-43(3,4)36-30-34(56(52,53)54)20-22-38(36)47(40)27-12-8-9-16-41(48)45-26-11-7-6-10-25-44/h17-24,28-30H,6-16,25-27,44H2,1-5H3,(H2-,45,48,49,50,51,52,53,54)/p+1
• InChIKey: KMPXHFWUNXBKET-UHFFFAOYSA-O
• XLogP: 7.66
• TPSA: 170.11 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 17
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	808.10
LogP ≤ 5	7.66
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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 (2Z)-1-[6-(6-aminohexylamino)-6-oxohexyl]-3,3-dimethyl-2-[(2E)-2-[3-[(E)-2-(1,3,3-trimethyl-5-sulfoindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]indole-5-sulfonic acid?

The IUPAC name of (2Z)-1-[6-(6-aminohexylamino)-6-oxohexyl]-3,3-dimethyl-2-[(2E)-2-[3-[(E)-2-(1,3,3-trimethyl-5-sulfoindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]indole-5-sulfonic acid (CID 167996542) is (2Z)-1-[6-(6-aminohexylamino)-6-oxohexyl]-3,3-dimethyl-2-[(2E)-2-[3-[(E)-2-(1,3,3-trimethyl-5-sulfoindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]indole-5-sulfonic acid.

What is the SMILES notation for (2Z)-1-[6-(6-aminohexylamino)-6-oxohexyl]-3,3-dimethyl-2-[(2E)-2-[3-[(E)-2-(1,3,3-trimethyl-5-sulfoindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]indole-5-sulfonic acid?

The canonical SMILES for (2Z)-1-[6-(6-aminohexylamino)-6-oxohexyl]-3,3-dimethyl-2-[(2E)-2-[3-[(E)-2-(1,3,3-trimethyl-5-sulfoindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]indole-5-sulfonic acid is C[N+]1=C(/C=C/C2=C/C(=C/C=C3\N(CCCCCC(=O)NCCCCCCN)c4ccc(S(=O)(=O)O)cc4C3(C)C)CCC2)C(C)(C)c2cc(S(=O)(=O)O)ccc21.

What is the InChIKey of (2Z)-1-[6-(6-aminohexylamino)-6-oxohexyl]-3,3-dimethyl-2-[(2E)-2-[3-[(E)-2-(1,3,3-trimethyl-5-sulfoindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]indole-5-sulfonic acid?

The InChIKey is KMPXHFWUNXBKET-UHFFFAOYSA-O. The full InChI is InChI=1S/C43H58N4O7S2/c1-42(2)35-29-33(55(49,50)51)19-21-37(35)46(5)39(42)23-17-31-14-13-15-32(28-31)18-24-40-43(3,4)36-30-34(56(52,53)54)20-22-38(36)47(40)27-12-8-9-16-41(48)45-26-11-7-6-10-25-44/h17-24,28-30H,6-16,25-27,44H2,1-5H3,(H2-,45,48,49,50,51,52,53,54)/p+1.

What are the key properties of (2Z)-1-[6-(6-aminohexylamino)-6-oxohexyl]-3,3-dimethyl-2-[(2E)-2-[3-[(E)-2-(1,3,3-trimethyl-5-sulfoindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]indole-5-sulfonic acid?

(2Z)-1-[6-(6-aminohexylamino)-6-oxohexyl]-3,3-dimethyl-2-[(2E)-2-[3-[(E)-2-(1,3,3-trimethyl-5-sulfoindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]indole-5-sulfonic acid has a molecular weight of 808.10 g/mol, XLogP of 7.66, 17 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z)-1-[6-(6-aminohexylamino)-6-oxohexyl]-3,3-dimethyl-2-[(2E)-2-[3-[(E)-2-(1,3,3-trimethyl-5-sulfoindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]indole-5-sulfonic acid is sourced from PubChem (CID 167996542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).