3-[2-[(E)-2-anilinoethenyl]-1-(5-carboxypentyl)-3-methyl-5-sulfoindol-1-ium-3-yl]propane-1-sulfonate

C26H32N2O8S2 — CID 172858499

About 3-[2-[(E)-2-anilinoethenyl]-1-(5-carboxypentyl)-3-methyl-5-sulfoindol-1-ium-3-yl]propane-1-sulfonate

3-[2-[(E)-2-anilinoethenyl]-1-(5-carboxypentyl)-3-methyl-5-sulfoindol-1-ium-3-yl]propane-1-sulfonate (PubChem CID 172858499) has the molecular formula C26H32N2O8S2 and a molecular weight of 564.68 g/mol. Its IUPAC name is 3-[2-[(E)-2-anilinoethenyl]-1-(5-carboxypentyl)-3-methyl-5-sulfoindol-1-ium-3-yl]propane-1-sulfonate.

Molecular Properties

• Compound Name: 3-[2-[(E)-2-anilinoethenyl]-1-(5-carboxypentyl)-3-methyl-5-sulfoindol-1-ium-3-yl]propane-1-sulfonate
• PubChem CID: 172858499
• Molecular Formula: C26H32N2O8S2
• Molecular Weight: 564.68 g/mol
• Exact Mass: 564.16
• IUPAC Name: 3-[2-[(E)-2-anilinoethenyl]-1-(5-carboxypentyl)-3-methyl-5-sulfoindol-1-ium-3-yl]propane-1-sulfonate
• SMILES: CC1(CCCS(=O)(=O)[O-])C(/C=C/Nc2ccccc2)=[N+](CCCCCC(=O)O)c2ccc(S(=O)(=O)O)cc21
• InChI: InChI=1S/C26H32N2O8S2/c1-26(15-8-18-37(31,32)33)22-19-21(38(34,35)36)12-13-23(22)28(17-7-3-6-11-25(29)30)24(26)14-16-27-20-9-4-2-5-10-20/h2,4-5,9-10,12-14,16,19H,3,6-8,11,15,17-18H2,1H3,(H3,29,30,31,32,33,34,35,36)
• InChIKey: ZAOGUOQZJPNFQK-UHFFFAOYSA-N
• XLogP: 3.89
• TPSA: 163.91 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	564.68
LogP ≤ 5	3.89
H-Bond Donors ≤ 5	3
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 3-[2-[(E)-2-anilinoethenyl]-1-(5-carboxypentyl)-3-methyl-5-sulfoindol-1-ium-3-yl]propane-1-sulfonate?

The IUPAC name of 3-[2-[(E)-2-anilinoethenyl]-1-(5-carboxypentyl)-3-methyl-5-sulfoindol-1-ium-3-yl]propane-1-sulfonate (CID 172858499) is 3-[2-[(E)-2-anilinoethenyl]-1-(5-carboxypentyl)-3-methyl-5-sulfoindol-1-ium-3-yl]propane-1-sulfonate.

What is the SMILES notation for 3-[2-[(E)-2-anilinoethenyl]-1-(5-carboxypentyl)-3-methyl-5-sulfoindol-1-ium-3-yl]propane-1-sulfonate?

The canonical SMILES for 3-[2-[(E)-2-anilinoethenyl]-1-(5-carboxypentyl)-3-methyl-5-sulfoindol-1-ium-3-yl]propane-1-sulfonate is CC1(CCCS(=O)(=O)[O-])C(/C=C/Nc2ccccc2)=[N+](CCCCCC(=O)O)c2ccc(S(=O)(=O)O)cc21.

What is the InChIKey of 3-[2-[(E)-2-anilinoethenyl]-1-(5-carboxypentyl)-3-methyl-5-sulfoindol-1-ium-3-yl]propane-1-sulfonate?

The InChIKey is ZAOGUOQZJPNFQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N2O8S2/c1-26(15-8-18-37(31,32)33)22-19-21(38(34,35)36)12-13-23(22)28(17-7-3-6-11-25(29)30)24(26)14-16-27-20-9-4-2-5-10-20/h2,4-5,9-10,12-14,16,19H,3,6-8,11,15,17-18H2,1H3,(H3,29,30,31,32,33,34,35,36).

What are the key properties of 3-[2-[(E)-2-anilinoethenyl]-1-(5-carboxypentyl)-3-methyl-5-sulfoindol-1-ium-3-yl]propane-1-sulfonate?

3-[2-[(E)-2-anilinoethenyl]-1-(5-carboxypentyl)-3-methyl-5-sulfoindol-1-ium-3-yl]propane-1-sulfonate has a molecular weight of 564.68 g/mol, XLogP of 3.89, 14 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[(E)-2-anilinoethenyl]-1-(5-carboxypentyl)-3-methyl-5-sulfoindol-1-ium-3-yl]propane-1-sulfonate is sourced from PubChem (CID 172858499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).