(2E)-1-[6-(6-aminohexylamino)-6-oxohexyl]-3,3-dimethyl-2-[(2E,4E)-5-(1,3,3-trimethyl-5-sulfoindol-1-ium-2-yl)penta-2,4-dienylidene]indole-5-sulfonate

C38H52N4O7S2 — CID 169450544

About (2E)-1-[6-(6-aminohexylamino)-6-oxohexyl]-3,3-dimethyl-2-[(2E,4E)-5-(1,3,3-trimethyl-5-sulfoindol-1-ium-2-yl)penta-2,4-dienylidene]indole-5-sulfonate

(2E)-1-[6-(6-aminohexylamino)-6-oxohexyl]-3,3-dimethyl-2-[(2E,4E)-5-(1,3,3-trimethyl-5-sulfoindol-1-ium-2-yl)penta-2,4-dienylidene]indole-5-sulfonate (PubChem CID 169450544) has the molecular formula C38H52N4O7S2 and a molecular weight of 740.99 g/mol. Its IUPAC name is (2E)-1-[6-(6-aminohexylamino)-6-oxohexyl]-3,3-dimethyl-2-[(2E,4E)-5-(1,3,3-trimethyl-5-sulfoindol-1-ium-2-yl)penta-2,4-dienylidene]indole-5-sulfonate.

Molecular Properties

• Compound Name: (2E)-1-[6-(6-aminohexylamino)-6-oxohexyl]-3,3-dimethyl-2-[(2E,4E)-5-(1,3,3-trimethyl-5-sulfoindol-1-ium-2-yl)penta-2,4-dienylidene]indole-5-sulfonate
• PubChem CID: 169450544
• Molecular Formula: C38H52N4O7S2
• Molecular Weight: 740.99 g/mol
• Exact Mass: 740.33
• IUPAC Name: (2E)-1-[6-(6-aminohexylamino)-6-oxohexyl]-3,3-dimethyl-2-[(2E,4E)-5-(1,3,3-trimethyl-5-sulfoindol-1-ium-2-yl)penta-2,4-dienylidene]indole-5-sulfonate
• SMILES: C[N+]1=C(/C=C/C=C/C=C2/N(CCCCCC(=O)NCCCCCCN)c3ccc(S(=O)(=O)[O-])cc3C2(C)C)C(C)(C)c2cc(S(=O)(=O)O)ccc21
• InChI: InChI=1S/C38H52N4O7S2/c1-37(2)30-26-28(50(44,45)46)19-21-32(30)41(5)34(37)16-10-8-11-17-35-38(3,4)31-27-29(51(47,48)49)20-22-33(31)42(35)25-15-9-12-18-36(43)40-24-14-7-6-13-23-39/h8,10-11,16-17,19-22,26-27H,6-7,9,12-15,18,23-25,39H2,1-5H3,(H2-,40,43,44,45,46,47,48,49)
• InChIKey: YAAUASLQACUDFY-UHFFFAOYSA-N
• XLogP: 5.83
• TPSA: 172.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	740.99
LogP ≤ 5	5.83
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

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 (2E)-1-[6-(6-aminohexylamino)-6-oxohexyl]-3,3-dimethyl-2-[(2E,4E)-5-(1,3,3-trimethyl-5-sulfoindol-1-ium-2-yl)penta-2,4-dienylidene]indole-5-sulfonate?

The IUPAC name of (2E)-1-[6-(6-aminohexylamino)-6-oxohexyl]-3,3-dimethyl-2-[(2E,4E)-5-(1,3,3-trimethyl-5-sulfoindol-1-ium-2-yl)penta-2,4-dienylidene]indole-5-sulfonate (CID 169450544) is (2E)-1-[6-(6-aminohexylamino)-6-oxohexyl]-3,3-dimethyl-2-[(2E,4E)-5-(1,3,3-trimethyl-5-sulfoindol-1-ium-2-yl)penta-2,4-dienylidene]indole-5-sulfonate.

What is the SMILES notation for (2E)-1-[6-(6-aminohexylamino)-6-oxohexyl]-3,3-dimethyl-2-[(2E,4E)-5-(1,3,3-trimethyl-5-sulfoindol-1-ium-2-yl)penta-2,4-dienylidene]indole-5-sulfonate?

The canonical SMILES for (2E)-1-[6-(6-aminohexylamino)-6-oxohexyl]-3,3-dimethyl-2-[(2E,4E)-5-(1,3,3-trimethyl-5-sulfoindol-1-ium-2-yl)penta-2,4-dienylidene]indole-5-sulfonate is C[N+]1=C(/C=C/C=C/C=C2/N(CCCCCC(=O)NCCCCCCN)c3ccc(S(=O)(=O)[O-])cc3C2(C)C)C(C)(C)c2cc(S(=O)(=O)O)ccc21.

What is the InChIKey of (2E)-1-[6-(6-aminohexylamino)-6-oxohexyl]-3,3-dimethyl-2-[(2E,4E)-5-(1,3,3-trimethyl-5-sulfoindol-1-ium-2-yl)penta-2,4-dienylidene]indole-5-sulfonate?

The InChIKey is YAAUASLQACUDFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H52N4O7S2/c1-37(2)30-26-28(50(44,45)46)19-21-32(30)41(5)34(37)16-10-8-11-17-35-38(3,4)31-27-29(51(47,48)49)20-22-33(31)42(35)25-15-9-12-18-36(43)40-24-14-7-6-13-23-39/h8,10-11,16-17,19-22,26-27H,6-7,9,12-15,18,23-25,39H2,1-5H3,(H2-,40,43,44,45,46,47,48,49).

What are the key properties of (2E)-1-[6-(6-aminohexylamino)-6-oxohexyl]-3,3-dimethyl-2-[(2E,4E)-5-(1,3,3-trimethyl-5-sulfoindol-1-ium-2-yl)penta-2,4-dienylidene]indole-5-sulfonate?

(2E)-1-[6-(6-aminohexylamino)-6-oxohexyl]-3,3-dimethyl-2-[(2E,4E)-5-(1,3,3-trimethyl-5-sulfoindol-1-ium-2-yl)penta-2,4-dienylidene]indole-5-sulfonate has a molecular weight of 740.99 g/mol, XLogP of 5.83, 17 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2E)-1-[6-(6-aminohexylamino)-6-oxohexyl]-3,3-dimethyl-2-[(2E,4E)-5-(1,3,3-trimethyl-5-sulfoindol-1-ium-2-yl)penta-2,4-dienylidene]indole-5-sulfonate is sourced from PubChem (CID 169450544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).