4-[4-[4-[4-(dipentylamino)phenyl]buta-1,3-dienyl]pyridin-1-ium-1-yl]butane-1-sulfonic acid

C29H43N2O3S+ — CID 2733621

About 4-[4-[4-[4-(dipentylamino)phenyl]buta-1,3-dienyl]pyridin-1-ium-1-yl]butane-1-sulfonic acid

4-[4-[4-[4-(dipentylamino)phenyl]buta-1,3-dienyl]pyridin-1-ium-1-yl]butane-1-sulfonic acid (PubChem CID 2733621) has the molecular formula C29H43N2O3S+ and a molecular weight of 499.74 g/mol. Its IUPAC name is 4-[4-[4-[4-(dipentylamino)phenyl]buta-1,3-dienyl]pyridin-1-ium-1-yl]butane-1-sulfonic acid.

Molecular Properties

• Compound Name: 4-[4-[4-[4-(dipentylamino)phenyl]buta-1,3-dienyl]pyridin-1-ium-1-yl]butane-1-sulfonic acid
• PubChem CID: 2733621
• Molecular Formula: C29H43N2O3S+
• Molecular Weight: 499.74 g/mol
• Exact Mass: 499.30
• IUPAC Name: 4-[4-[4-[4-(dipentylamino)phenyl]buta-1,3-dienyl]pyridin-1-ium-1-yl]butane-1-sulfonic acid
• SMILES: CCCCCN(CCCCC)c1ccc(C=CC=Cc2cc[n+](CCCCS(=O)(=O)O)cc2)cc1
• InChI: InChI=1S/C29H42N2O3S/c1-3-5-9-22-31(23-10-6-4-2)29-17-15-27(16-18-29)13-7-8-14-28-19-24-30(25-20-28)21-11-12-26-35(32,33)34/h7-8,13-20,24-25H,3-6,9-12,21-23,26H2,1-2H3/p+1
• InChIKey: URNCTMHGJQSLOC-UHFFFAOYSA-O
• XLogP: 6.56
• TPSA: 61.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 17
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.74
LogP ≤ 5	6.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'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 4-[4-[4-[4-(dipentylamino)phenyl]buta-1,3-dienyl]pyridin-1-ium-1-yl]butane-1-sulfonic acid?

The IUPAC name of 4-[4-[4-[4-(dipentylamino)phenyl]buta-1,3-dienyl]pyridin-1-ium-1-yl]butane-1-sulfonic acid (CID 2733621) is 4-[4-[4-[4-(dipentylamino)phenyl]buta-1,3-dienyl]pyridin-1-ium-1-yl]butane-1-sulfonic acid.

What is the SMILES notation for 4-[4-[4-[4-(dipentylamino)phenyl]buta-1,3-dienyl]pyridin-1-ium-1-yl]butane-1-sulfonic acid?

The canonical SMILES for 4-[4-[4-[4-(dipentylamino)phenyl]buta-1,3-dienyl]pyridin-1-ium-1-yl]butane-1-sulfonic acid is CCCCCN(CCCCC)c1ccc(C=CC=Cc2cc[n+](CCCCS(=O)(=O)O)cc2)cc1.

What is the InChIKey of 4-[4-[4-[4-(dipentylamino)phenyl]buta-1,3-dienyl]pyridin-1-ium-1-yl]butane-1-sulfonic acid?

The InChIKey is URNCTMHGJQSLOC-UHFFFAOYSA-O. The full InChI is InChI=1S/C29H42N2O3S/c1-3-5-9-22-31(23-10-6-4-2)29-17-15-27(16-18-29)13-7-8-14-28-19-24-30(25-20-28)21-11-12-26-35(32,33)34/h7-8,13-20,24-25H,3-6,9-12,21-23,26H2,1-2H3/p+1.

What are the key properties of 4-[4-[4-[4-(dipentylamino)phenyl]buta-1,3-dienyl]pyridin-1-ium-1-yl]butane-1-sulfonic acid?

4-[4-[4-[4-(dipentylamino)phenyl]buta-1,3-dienyl]pyridin-1-ium-1-yl]butane-1-sulfonic acid has a molecular weight of 499.74 g/mol, XLogP of 6.56, 17 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[4-[4-(dipentylamino)phenyl]buta-1,3-dienyl]pyridin-1-ium-1-yl]butane-1-sulfonic acid is sourced from PubChem (CID 2733621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).