3-[2-[7-[1-(5-carboxypentyl)-3,3-dimethyl-5-sulfoindol-2-ylidene]hepta-1,3,5-trienyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]propane-1-sulfonate

C36H44N2O11S3 — CID 171902143

About 3-[2-[7-[1-(5-carboxypentyl)-3,3-dimethyl-5-sulfoindol-2-ylidene]hepta-1,3,5-trienyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]propane-1-sulfonate

3-[2-[7-[1-(5-carboxypentyl)-3,3-dimethyl-5-sulfoindol-2-ylidene]hepta-1,3,5-trienyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]propane-1-sulfonate (PubChem CID 171902143) has the molecular formula C36H44N2O11S3 and a molecular weight of 776.95 g/mol. Its IUPAC name is 3-[2-[7-[1-(5-carboxypentyl)-3,3-dimethyl-5-sulfoindol-2-ylidene]hepta-1,3,5-trienyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]propane-1-sulfonate.

Molecular Properties

• Compound Name: 3-[2-[7-[1-(5-carboxypentyl)-3,3-dimethyl-5-sulfoindol-2-ylidene]hepta-1,3,5-trienyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]propane-1-sulfonate
• PubChem CID: 171902143
• Molecular Formula: C36H44N2O11S3
• Molecular Weight: 776.95 g/mol
• Exact Mass: 776.21
• IUPAC Name: 3-[2-[7-[1-(5-carboxypentyl)-3,3-dimethyl-5-sulfoindol-2-ylidene]hepta-1,3,5-trienyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]propane-1-sulfonate
• SMILES: CC1(C)C(=CC=CC=CC=CC2=[N+](CCCS(=O)(=O)[O-])c3ccc(S(=O)(=O)O)cc3C2(C)C)N(CCCCCC(=O)O)c2ccc(S(=O)(=O)O)cc21
• InChI: InChI=1S/C36H44N2O11S3/c1-35(2)28-24-26(51(44,45)46)17-19-30(28)37(21-12-8-11-16-34(39)40)32(35)14-9-6-5-7-10-15-33-36(3,4)29-25-27(52(47,48)49)18-20-31(29)38(33)22-13-23-50(41,42)43/h5-7,9-10,14-15,17-20,24-25H,8,11-13,16,21-23H2,1-4H3,(H3-,39,40,41,42,43,44,45,46,47,48,49)
• InChIKey: CXWIRZJSJHNCRY-UHFFFAOYSA-N
• XLogP: 5.49
• TPSA: 209.49 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	776.95
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

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-[7-[1-(5-carboxypentyl)-3,3-dimethyl-5-sulfoindol-2-ylidene]hepta-1,3,5-trienyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]propane-1-sulfonate?

The IUPAC name of 3-[2-[7-[1-(5-carboxypentyl)-3,3-dimethyl-5-sulfoindol-2-ylidene]hepta-1,3,5-trienyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]propane-1-sulfonate (CID 171902143) is 3-[2-[7-[1-(5-carboxypentyl)-3,3-dimethyl-5-sulfoindol-2-ylidene]hepta-1,3,5-trienyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]propane-1-sulfonate.

What is the SMILES notation for 3-[2-[7-[1-(5-carboxypentyl)-3,3-dimethyl-5-sulfoindol-2-ylidene]hepta-1,3,5-trienyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]propane-1-sulfonate?

The canonical SMILES for 3-[2-[7-[1-(5-carboxypentyl)-3,3-dimethyl-5-sulfoindol-2-ylidene]hepta-1,3,5-trienyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]propane-1-sulfonate is CC1(C)C(=CC=CC=CC=CC2=[N+](CCCS(=O)(=O)[O-])c3ccc(S(=O)(=O)O)cc3C2(C)C)N(CCCCCC(=O)O)c2ccc(S(=O)(=O)O)cc21.

What is the InChIKey of 3-[2-[7-[1-(5-carboxypentyl)-3,3-dimethyl-5-sulfoindol-2-ylidene]hepta-1,3,5-trienyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]propane-1-sulfonate?

The InChIKey is CXWIRZJSJHNCRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H44N2O11S3/c1-35(2)28-24-26(51(44,45)46)17-19-30(28)37(21-12-8-11-16-34(39)40)32(35)14-9-6-5-7-10-15-33-36(3,4)29-25-27(52(47,48)49)18-20-31(29)38(33)22-13-23-50(41,42)43/h5-7,9-10,14-15,17-20,24-25H,8,11-13,16,21-23H2,1-4H3,(H3-,39,40,41,42,43,44,45,46,47,48,49).

What are the key properties of 3-[2-[7-[1-(5-carboxypentyl)-3,3-dimethyl-5-sulfoindol-2-ylidene]hepta-1,3,5-trienyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]propane-1-sulfonate?

3-[2-[7-[1-(5-carboxypentyl)-3,3-dimethyl-5-sulfoindol-2-ylidene]hepta-1,3,5-trienyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]propane-1-sulfonate has a molecular weight of 776.95 g/mol, XLogP of 5.49, 16 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[7-[1-(5-carboxypentyl)-3,3-dimethyl-5-sulfoindol-2-ylidene]hepta-1,3,5-trienyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]propane-1-sulfonate is sourced from PubChem (CID 171902143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).