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

C33H47N2O3S+ — CID 89154928

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

1-[4-[2-[4-(dihexylamino)phenyl]ethenyl]quinolin-1-ium-1-yl]butane-1-sulfonic acid (PubChem CID 89154928) has the molecular formula C33H47N2O3S+ and a molecular weight of 551.82 g/mol. Its IUPAC name is 1-[4-[2-[4-(dihexylamino)phenyl]ethenyl]quinolin-1-ium-1-yl]butane-1-sulfonic acid.

Molecular Properties

• Compound Name: 1-[4-[2-[4-(dihexylamino)phenyl]ethenyl]quinolin-1-ium-1-yl]butane-1-sulfonic acid
• PubChem CID: 89154928
• Molecular Formula: C33H47N2O3S+
• Molecular Weight: 551.82 g/mol
• Exact Mass: 551.33
• IUPAC Name: 1-[4-[2-[4-(dihexylamino)phenyl]ethenyl]quinolin-1-ium-1-yl]butane-1-sulfonic acid
• SMILES: CCCCCCN(CCCCCC)c1ccc(C=Cc2cc[n+](C(CCC)S(=O)(=O)O)c3ccccc23)cc1
• InChI: InChI=1S/C33H46N2O3S/c1-4-7-9-13-25-34(26-14-10-8-5-2)30-22-19-28(20-23-30)18-21-29-24-27-35(32-17-12-11-16-31(29)32)33(15-6-3)39(36,37)38/h11-12,16-24,27,33H,4-10,13-15,25-26H2,1-3H3/p+1
• InChIKey: UHOUIKIXEFSULN-UHFFFAOYSA-O
• XLogP: 8.45
• TPSA: 61.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 17
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.82
LogP ≤ 5	8.45
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': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[4-(dihexylamino)phenyl]ethenyl]quinolin-1-ium-1-yl]butane-1-sulfonic acid?

The IUPAC name of 1-[4-[2-[4-(dihexylamino)phenyl]ethenyl]quinolin-1-ium-1-yl]butane-1-sulfonic acid (CID 89154928) is 1-[4-[2-[4-(dihexylamino)phenyl]ethenyl]quinolin-1-ium-1-yl]butane-1-sulfonic acid.

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

The canonical SMILES for 1-[4-[2-[4-(dihexylamino)phenyl]ethenyl]quinolin-1-ium-1-yl]butane-1-sulfonic acid is CCCCCCN(CCCCCC)c1ccc(C=Cc2cc[n+](C(CCC)S(=O)(=O)O)c3ccccc23)cc1.

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

The InChIKey is UHOUIKIXEFSULN-UHFFFAOYSA-O. The full InChI is InChI=1S/C33H46N2O3S/c1-4-7-9-13-25-34(26-14-10-8-5-2)30-22-19-28(20-23-30)18-21-29-24-27-35(32-17-12-11-16-31(29)32)33(15-6-3)39(36,37)38/h11-12,16-24,27,33H,4-10,13-15,25-26H2,1-3H3/p+1.

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

1-[4-[2-[4-(dihexylamino)phenyl]ethenyl]quinolin-1-ium-1-yl]butane-1-sulfonic acid has a molecular weight of 551.82 g/mol, XLogP of 8.45, 17 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[2-[4-(dihexylamino)phenyl]ethenyl]quinolin-1-ium-1-yl]butane-1-sulfonic acid is sourced from PubChem (CID 89154928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).