1-[6-(6-azaniumylhexylamino)-6-oxohexyl]-3,3-dimethyl-2-[3-(1,3,3-trimethyl-5-sulfonatoindol-1-ium-2-yl)prop-2-enylidene]indole-5-sulfonate

C36H50N4O7S2 — CID 126455644

About 1-[6-(6-azaniumylhexylamino)-6-oxohexyl]-3,3-dimethyl-2-[3-(1,3,3-trimethyl-5-sulfonatoindol-1-ium-2-yl)prop-2-enylidene]indole-5-sulfonate

1-[6-(6-azaniumylhexylamino)-6-oxohexyl]-3,3-dimethyl-2-[3-(1,3,3-trimethyl-5-sulfonatoindol-1-ium-2-yl)prop-2-enylidene]indole-5-sulfonate (PubChem CID 126455644) has the molecular formula C36H50N4O7S2 and a molecular weight of 714.95 g/mol. Its IUPAC name is 1-[6-(6-azaniumylhexylamino)-6-oxohexyl]-3,3-dimethyl-2-[3-(1,3,3-trimethyl-5-sulfonatoindol-1-ium-2-yl)prop-2-enylidene]indole-5-sulfonate.

Molecular Properties

• Compound Name: 1-[6-(6-azaniumylhexylamino)-6-oxohexyl]-3,3-dimethyl-2-[3-(1,3,3-trimethyl-5-sulfonatoindol-1-ium-2-yl)prop-2-enylidene]indole-5-sulfonate
• PubChem CID: 126455644
• Molecular Formula: C36H50N4O7S2
• Molecular Weight: 714.95 g/mol
• Exact Mass: 714.31
• IUPAC Name: 1-[6-(6-azaniumylhexylamino)-6-oxohexyl]-3,3-dimethyl-2-[3-(1,3,3-trimethyl-5-sulfonatoindol-1-ium-2-yl)prop-2-enylidene]indole-5-sulfonate
• SMILES: C[N+]1=C(C=CC=C2N(CCCCCC(=O)NCCCCCC[NH3+])c3ccc(S(=O)(=O)[O-])cc3C2(C)C)C(C)(C)c2cc(S(=O)(=O)[O-])ccc21
• InChI: InChI=1S/C36H50N4O7S2/c1-35(2)28-24-26(48(42,43)44)17-19-30(28)39(5)32(35)14-13-15-33-36(3,4)29-25-27(49(45,46)47)18-20-31(29)40(33)23-12-8-9-16-34(41)38-22-11-7-6-10-21-37/h13-15,17-20,24-25H,6-12,16,21-23,37H2,1-5H3,(H2-,38,41,42,43,44,45,46,47)
• InChIKey: ZVOZJQQPUBRDRD-UHFFFAOYSA-N
• XLogP: 4.22
• TPSA: 177.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	714.95
LogP ≤ 5	4.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'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 1-[6-(6-azaniumylhexylamino)-6-oxohexyl]-3,3-dimethyl-2-[3-(1,3,3-trimethyl-5-sulfonatoindol-1-ium-2-yl)prop-2-enylidene]indole-5-sulfonate?

The IUPAC name of 1-[6-(6-azaniumylhexylamino)-6-oxohexyl]-3,3-dimethyl-2-[3-(1,3,3-trimethyl-5-sulfonatoindol-1-ium-2-yl)prop-2-enylidene]indole-5-sulfonate (CID 126455644) is 1-[6-(6-azaniumylhexylamino)-6-oxohexyl]-3,3-dimethyl-2-[3-(1,3,3-trimethyl-5-sulfonatoindol-1-ium-2-yl)prop-2-enylidene]indole-5-sulfonate.

What is the SMILES notation for 1-[6-(6-azaniumylhexylamino)-6-oxohexyl]-3,3-dimethyl-2-[3-(1,3,3-trimethyl-5-sulfonatoindol-1-ium-2-yl)prop-2-enylidene]indole-5-sulfonate?

The canonical SMILES for 1-[6-(6-azaniumylhexylamino)-6-oxohexyl]-3,3-dimethyl-2-[3-(1,3,3-trimethyl-5-sulfonatoindol-1-ium-2-yl)prop-2-enylidene]indole-5-sulfonate is C[N+]1=C(C=CC=C2N(CCCCCC(=O)NCCCCCC[NH3+])c3ccc(S(=O)(=O)[O-])cc3C2(C)C)C(C)(C)c2cc(S(=O)(=O)[O-])ccc21.

What is the InChIKey of 1-[6-(6-azaniumylhexylamino)-6-oxohexyl]-3,3-dimethyl-2-[3-(1,3,3-trimethyl-5-sulfonatoindol-1-ium-2-yl)prop-2-enylidene]indole-5-sulfonate?

The InChIKey is ZVOZJQQPUBRDRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H50N4O7S2/c1-35(2)28-24-26(48(42,43)44)17-19-30(28)39(5)32(35)14-13-15-33-36(3,4)29-25-27(49(45,46)47)18-20-31(29)40(33)23-12-8-9-16-34(41)38-22-11-7-6-10-21-37/h13-15,17-20,24-25H,6-12,16,21-23,37H2,1-5H3,(H2-,38,41,42,43,44,45,46,47).

What are the key properties of 1-[6-(6-azaniumylhexylamino)-6-oxohexyl]-3,3-dimethyl-2-[3-(1,3,3-trimethyl-5-sulfonatoindol-1-ium-2-yl)prop-2-enylidene]indole-5-sulfonate?

1-[6-(6-azaniumylhexylamino)-6-oxohexyl]-3,3-dimethyl-2-[3-(1,3,3-trimethyl-5-sulfonatoindol-1-ium-2-yl)prop-2-enylidene]indole-5-sulfonate has a molecular weight of 714.95 g/mol, XLogP of 4.22, 16 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-(6-azaniumylhexylamino)-6-oxohexyl]-3,3-dimethyl-2-[3-(1,3,3-trimethyl-5-sulfonatoindol-1-ium-2-yl)prop-2-enylidene]indole-5-sulfonate is sourced from PubChem (CID 126455644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).