3-[2-[(1E,3E,5E)-5-[3,3-dimethyl-1-[6-(7-methyloctylamino)-6-oxohexyl]indol-2-ylidene]penta-1,3-dienyl]-3,3-dimethylindol-1-ium-1-yl]propane-1-sulfonate

C43H61N3O4S — CID 176787345

About 3-[2-[(1E,3E,5E)-5-[3,3-dimethyl-1-[6-(7-methyloctylamino)-6-oxohexyl]indol-2-ylidene]penta-1,3-dienyl]-3,3-dimethylindol-1-ium-1-yl]propane-1-sulfonate

3-[2-[(1E,3E,5E)-5-[3,3-dimethyl-1-[6-(7-methyloctylamino)-6-oxohexyl]indol-2-ylidene]penta-1,3-dienyl]-3,3-dimethylindol-1-ium-1-yl]propane-1-sulfonate (PubChem CID 176787345) has the molecular formula C43H61N3O4S and a molecular weight of 716.04 g/mol. Its IUPAC name is 3-[2-[(1E,3E,5E)-5-[3,3-dimethyl-1-[6-(7-methyloctylamino)-6-oxohexyl]indol-2-ylidene]penta-1,3-dienyl]-3,3-dimethylindol-1-ium-1-yl]propane-1-sulfonate.

Molecular Properties

• Compound Name: 3-[2-[(1E,3E,5E)-5-[3,3-dimethyl-1-[6-(7-methyloctylamino)-6-oxohexyl]indol-2-ylidene]penta-1,3-dienyl]-3,3-dimethylindol-1-ium-1-yl]propane-1-sulfonate
• PubChem CID: 176787345
• Molecular Formula: C43H61N3O4S
• Molecular Weight: 716.04 g/mol
• Exact Mass: 715.44
• IUPAC Name: 3-[2-[(1E,3E,5E)-5-[3,3-dimethyl-1-[6-(7-methyloctylamino)-6-oxohexyl]indol-2-ylidene]penta-1,3-dienyl]-3,3-dimethylindol-1-ium-1-yl]propane-1-sulfonate
• SMILES: CC(C)CCCCCCNC(=O)CCCCCN1/C(=C/C=C/C=C/C2=[N+](CCCS(=O)(=O)[O-])c3ccccc3C2(C)C)C(C)(C)c2ccccc21
• InChI: InChI=1S/C43H61N3O4S/c1-34(2)22-11-7-8-19-30-44-41(47)29-14-10-20-31-45-37-25-17-15-23-35(37)42(3,4)39(45)27-12-9-13-28-40-43(5,6)36-24-16-18-26-38(36)46(40)32-21-33-51(48,49)50/h9,12-13,15-18,23-28,34H,7-8,10-11,14,19-22,29-33H2,1-6H3,(H-,44,47,48,49,50)
• InChIKey: CSBQWWXRPMODBN-UHFFFAOYSA-N
• XLogP: 9.08
• TPSA: 92.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 20
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	716.04
LogP ≤ 5	9.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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 3-[2-[(1E,3E,5E)-5-[3,3-dimethyl-1-[6-(7-methyloctylamino)-6-oxohexyl]indol-2-ylidene]penta-1,3-dienyl]-3,3-dimethylindol-1-ium-1-yl]propane-1-sulfonate?

The IUPAC name of 3-[2-[(1E,3E,5E)-5-[3,3-dimethyl-1-[6-(7-methyloctylamino)-6-oxohexyl]indol-2-ylidene]penta-1,3-dienyl]-3,3-dimethylindol-1-ium-1-yl]propane-1-sulfonate (CID 176787345) is 3-[2-[(1E,3E,5E)-5-[3,3-dimethyl-1-[6-(7-methyloctylamino)-6-oxohexyl]indol-2-ylidene]penta-1,3-dienyl]-3,3-dimethylindol-1-ium-1-yl]propane-1-sulfonate.

What is the SMILES notation for 3-[2-[(1E,3E,5E)-5-[3,3-dimethyl-1-[6-(7-methyloctylamino)-6-oxohexyl]indol-2-ylidene]penta-1,3-dienyl]-3,3-dimethylindol-1-ium-1-yl]propane-1-sulfonate?

The canonical SMILES for 3-[2-[(1E,3E,5E)-5-[3,3-dimethyl-1-[6-(7-methyloctylamino)-6-oxohexyl]indol-2-ylidene]penta-1,3-dienyl]-3,3-dimethylindol-1-ium-1-yl]propane-1-sulfonate is CC(C)CCCCCCNC(=O)CCCCCN1/C(=C/C=C/C=C/C2=[N+](CCCS(=O)(=O)[O-])c3ccccc3C2(C)C)C(C)(C)c2ccccc21.

What is the InChIKey of 3-[2-[(1E,3E,5E)-5-[3,3-dimethyl-1-[6-(7-methyloctylamino)-6-oxohexyl]indol-2-ylidene]penta-1,3-dienyl]-3,3-dimethylindol-1-ium-1-yl]propane-1-sulfonate?

The InChIKey is CSBQWWXRPMODBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H61N3O4S/c1-34(2)22-11-7-8-19-30-44-41(47)29-14-10-20-31-45-37-25-17-15-23-35(37)42(3,4)39(45)27-12-9-13-28-40-43(5,6)36-24-16-18-26-38(36)46(40)32-21-33-51(48,49)50/h9,12-13,15-18,23-28,34H,7-8,10-11,14,19-22,29-33H2,1-6H3,(H-,44,47,48,49,50).

What are the key properties of 3-[2-[(1E,3E,5E)-5-[3,3-dimethyl-1-[6-(7-methyloctylamino)-6-oxohexyl]indol-2-ylidene]penta-1,3-dienyl]-3,3-dimethylindol-1-ium-1-yl]propane-1-sulfonate?

3-[2-[(1E,3E,5E)-5-[3,3-dimethyl-1-[6-(7-methyloctylamino)-6-oxohexyl]indol-2-ylidene]penta-1,3-dienyl]-3,3-dimethylindol-1-ium-1-yl]propane-1-sulfonate has a molecular weight of 716.04 g/mol, XLogP of 9.08, 20 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[(1E,3E,5E)-5-[3,3-dimethyl-1-[6-(7-methyloctylamino)-6-oxohexyl]indol-2-ylidene]penta-1,3-dienyl]-3,3-dimethylindol-1-ium-1-yl]propane-1-sulfonate is sourced from PubChem (CID 176787345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).