4-[4-[(Z)-1-cyano-2-[4-(dihexylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]butane-1-sulfonic acid

C30H44N3O3S+ — CID 10301848

About 4-[4-[(Z)-1-cyano-2-[4-(dihexylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]butane-1-sulfonic acid

4-[4-[(Z)-1-cyano-2-[4-(dihexylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]butane-1-sulfonic acid (PubChem CID 10301848) has the molecular formula C30H44N3O3S+ and a molecular weight of 526.77 g/mol. Its IUPAC name is 4-[4-[(Z)-1-cyano-2-[4-(dihexylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]butane-1-sulfonic acid.

Molecular Properties

• Compound Name: 4-[4-[(Z)-1-cyano-2-[4-(dihexylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]butane-1-sulfonic acid
• PubChem CID: 10301848
• Molecular Formula: C30H44N3O3S+
• Molecular Weight: 526.77 g/mol
• Exact Mass: 526.31
• IUPAC Name: 4-[4-[(Z)-1-cyano-2-[4-(dihexylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]butane-1-sulfonic acid
• SMILES: CCCCCCN(CCCCCC)c1ccc(/C=C(\C#N)c2cc[n+](CCCCS(=O)(=O)O)cc2)cc1
• InChI: InChI=1S/C30H43N3O3S/c1-3-5-7-9-20-33(21-10-8-6-4-2)30-15-13-27(14-16-30)25-29(26-31)28-17-22-32(23-18-28)19-11-12-24-37(34,35)36/h13-18,22-23,25H,3-12,19-21,24H2,1-2H3/p+1
• InChIKey: VGEDLIGDIPLVMS-UHFFFAOYSA-O
• XLogP: 6.67
• TPSA: 85.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 18
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.77
LogP ≤ 5	6.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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': 'conjugated_nitrile_group', '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-[(Z)-1-cyano-2-[4-(dihexylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]butane-1-sulfonic acid?

The IUPAC name of 4-[4-[(Z)-1-cyano-2-[4-(dihexylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]butane-1-sulfonic acid (CID 10301848) is 4-[4-[(Z)-1-cyano-2-[4-(dihexylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]butane-1-sulfonic acid.

What is the SMILES notation for 4-[4-[(Z)-1-cyano-2-[4-(dihexylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]butane-1-sulfonic acid?

The canonical SMILES for 4-[4-[(Z)-1-cyano-2-[4-(dihexylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]butane-1-sulfonic acid is CCCCCCN(CCCCCC)c1ccc(/C=C(\C#N)c2cc[n+](CCCCS(=O)(=O)O)cc2)cc1.

What is the InChIKey of 4-[4-[(Z)-1-cyano-2-[4-(dihexylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]butane-1-sulfonic acid?

The InChIKey is VGEDLIGDIPLVMS-UHFFFAOYSA-O. The full InChI is InChI=1S/C30H43N3O3S/c1-3-5-7-9-20-33(21-10-8-6-4-2)30-15-13-27(14-16-30)25-29(26-31)28-17-22-32(23-18-28)19-11-12-24-37(34,35)36/h13-18,22-23,25H,3-12,19-21,24H2,1-2H3/p+1.

What are the key properties of 4-[4-[(Z)-1-cyano-2-[4-(dihexylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]butane-1-sulfonic acid?

4-[4-[(Z)-1-cyano-2-[4-(dihexylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]butane-1-sulfonic acid has a molecular weight of 526.77 g/mol, XLogP of 6.67, 18 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[(Z)-1-cyano-2-[4-(dihexylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]butane-1-sulfonic acid is sourced from PubChem (CID 10301848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).