3-[(2E)-2-[(E)-3-[1-(5-carboxypentyl)pyridin-1-ium-4-yl]prop-2-enylidene]-3,3-dimethyl-5-(N-methylanilino)indol-1-yl]propane-1-sulfonate

C34H41N3O5S — CID 177085651

About 3-[(2E)-2-[(E)-3-[1-(5-carboxypentyl)pyridin-1-ium-4-yl]prop-2-enylidene]-3,3-dimethyl-5-(N-methylanilino)indol-1-yl]propane-1-sulfonate

3-[(2E)-2-[(E)-3-[1-(5-carboxypentyl)pyridin-1-ium-4-yl]prop-2-enylidene]-3,3-dimethyl-5-(N-methylanilino)indol-1-yl]propane-1-sulfonate (PubChem CID 177085651) has the molecular formula C34H41N3O5S and a molecular weight of 603.79 g/mol. Its IUPAC name is 3-[(2E)-2-[(E)-3-[1-(5-carboxypentyl)pyridin-1-ium-4-yl]prop-2-enylidene]-3,3-dimethyl-5-(N-methylanilino)indol-1-yl]propane-1-sulfonate.

Molecular Properties

• Compound Name: 3-[(2E)-2-[(E)-3-[1-(5-carboxypentyl)pyridin-1-ium-4-yl]prop-2-enylidene]-3,3-dimethyl-5-(N-methylanilino)indol-1-yl]propane-1-sulfonate
• PubChem CID: 177085651
• Molecular Formula: C34H41N3O5S
• Molecular Weight: 603.79 g/mol
• Exact Mass: 603.28
• IUPAC Name: 3-[(2E)-2-[(E)-3-[1-(5-carboxypentyl)pyridin-1-ium-4-yl]prop-2-enylidene]-3,3-dimethyl-5-(N-methylanilino)indol-1-yl]propane-1-sulfonate
• SMILES: CN(c1ccccc1)c1ccc2c(c1)C(C)(C)/C(=C\C=C\c1cc[n+](CCCCCC(=O)O)cc1)N2CCCS(=O)(=O)[O-]
• InChI: InChI=1S/C34H41N3O5S/c1-34(2)30-26-29(35(3)28-13-6-4-7-14-28)17-18-31(30)37(22-11-25-43(40,41)42)32(34)15-10-12-27-19-23-36(24-20-27)21-9-5-8-16-33(38)39/h4,6-7,10,12-15,17-20,23-24,26H,5,8-9,11,16,21-22,25H2,1-3H3,(H-,38,39,40,41,42)
• InChIKey: QRTGIWZDEOUIFY-UHFFFAOYSA-N
• XLogP: 6.02
• TPSA: 104.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.79
LogP ≤ 5	6.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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 3-[(2E)-2-[(E)-3-[1-(5-carboxypentyl)pyridin-1-ium-4-yl]prop-2-enylidene]-3,3-dimethyl-5-(N-methylanilino)indol-1-yl]propane-1-sulfonate?

The IUPAC name of 3-[(2E)-2-[(E)-3-[1-(5-carboxypentyl)pyridin-1-ium-4-yl]prop-2-enylidene]-3,3-dimethyl-5-(N-methylanilino)indol-1-yl]propane-1-sulfonate (CID 177085651) is 3-[(2E)-2-[(E)-3-[1-(5-carboxypentyl)pyridin-1-ium-4-yl]prop-2-enylidene]-3,3-dimethyl-5-(N-methylanilino)indol-1-yl]propane-1-sulfonate.

What is the SMILES notation for 3-[(2E)-2-[(E)-3-[1-(5-carboxypentyl)pyridin-1-ium-4-yl]prop-2-enylidene]-3,3-dimethyl-5-(N-methylanilino)indol-1-yl]propane-1-sulfonate?

The canonical SMILES for 3-[(2E)-2-[(E)-3-[1-(5-carboxypentyl)pyridin-1-ium-4-yl]prop-2-enylidene]-3,3-dimethyl-5-(N-methylanilino)indol-1-yl]propane-1-sulfonate is CN(c1ccccc1)c1ccc2c(c1)C(C)(C)/C(=C\C=C\c1cc[n+](CCCCCC(=O)O)cc1)N2CCCS(=O)(=O)[O-].

What is the InChIKey of 3-[(2E)-2-[(E)-3-[1-(5-carboxypentyl)pyridin-1-ium-4-yl]prop-2-enylidene]-3,3-dimethyl-5-(N-methylanilino)indol-1-yl]propane-1-sulfonate?

The InChIKey is QRTGIWZDEOUIFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H41N3O5S/c1-34(2)30-26-29(35(3)28-13-6-4-7-14-28)17-18-31(30)37(22-11-25-43(40,41)42)32(34)15-10-12-27-19-23-36(24-20-27)21-9-5-8-16-33(38)39/h4,6-7,10,12-15,17-20,23-24,26H,5,8-9,11,16,21-22,25H2,1-3H3,(H-,38,39,40,41,42).

What are the key properties of 3-[(2E)-2-[(E)-3-[1-(5-carboxypentyl)pyridin-1-ium-4-yl]prop-2-enylidene]-3,3-dimethyl-5-(N-methylanilino)indol-1-yl]propane-1-sulfonate?

3-[(2E)-2-[(E)-3-[1-(5-carboxypentyl)pyridin-1-ium-4-yl]prop-2-enylidene]-3,3-dimethyl-5-(N-methylanilino)indol-1-yl]propane-1-sulfonate has a molecular weight of 603.79 g/mol, XLogP of 6.02, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2E)-2-[(E)-3-[1-(5-carboxypentyl)pyridin-1-ium-4-yl]prop-2-enylidene]-3,3-dimethyl-5-(N-methylanilino)indol-1-yl]propane-1-sulfonate is sourced from PubChem (CID 177085651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).