3-[4-[4-[1-cyano-2-[4-[4-(dimethylamino)phenyl]phenyl]ethenyl]phenyl]pyridin-1-ium-1-yl]propane-1-sulfonic acid

C31H30N3O3S+ — CID 175058484

About 3-[4-[4-[1-cyano-2-[4-[4-(dimethylamino)phenyl]phenyl]ethenyl]phenyl]pyridin-1-ium-1-yl]propane-1-sulfonic acid

3-[4-[4-[1-cyano-2-[4-[4-(dimethylamino)phenyl]phenyl]ethenyl]phenyl]pyridin-1-ium-1-yl]propane-1-sulfonic acid (PubChem CID 175058484) has the molecular formula C31H30N3O3S+ and a molecular weight of 524.67 g/mol. Its IUPAC name is 3-[4-[4-[1-cyano-2-[4-[4-(dimethylamino)phenyl]phenyl]ethenyl]phenyl]pyridin-1-ium-1-yl]propane-1-sulfonic acid.

Molecular Properties

• Compound Name: 3-[4-[4-[1-cyano-2-[4-[4-(dimethylamino)phenyl]phenyl]ethenyl]phenyl]pyridin-1-ium-1-yl]propane-1-sulfonic acid
• PubChem CID: 175058484
• Molecular Formula: C31H30N3O3S+
• Molecular Weight: 524.67 g/mol
• Exact Mass: 524.20
• IUPAC Name: 3-[4-[4-[1-cyano-2-[4-[4-(dimethylamino)phenyl]phenyl]ethenyl]phenyl]pyridin-1-ium-1-yl]propane-1-sulfonic acid
• SMILES: CN(C)c1ccc(-c2ccc(C=C(C#N)c3ccc(-c4cc[n+](CCCS(=O)(=O)O)cc4)cc3)cc2)cc1
• InChI: InChI=1S/C31H29N3O3S/c1-33(2)31-14-12-27(13-15-31)25-6-4-24(5-7-25)22-30(23-32)28-10-8-26(9-11-28)29-16-19-34(20-17-29)18-3-21-38(35,36)37/h4-17,19-20,22H,3,18,21H2,1-2H3/p+1
• InChIKey: JBMYEUMAUGETCM-UHFFFAOYSA-O
• XLogP: 5.72
• TPSA: 85.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.67
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-[1-cyano-2-[4-[4-(dimethylamino)phenyl]phenyl]ethenyl]phenyl]pyridin-1-ium-1-yl]propane-1-sulfonic acid?

The IUPAC name of 3-[4-[4-[1-cyano-2-[4-[4-(dimethylamino)phenyl]phenyl]ethenyl]phenyl]pyridin-1-ium-1-yl]propane-1-sulfonic acid (CID 175058484) is 3-[4-[4-[1-cyano-2-[4-[4-(dimethylamino)phenyl]phenyl]ethenyl]phenyl]pyridin-1-ium-1-yl]propane-1-sulfonic acid.

What is the SMILES notation for 3-[4-[4-[1-cyano-2-[4-[4-(dimethylamino)phenyl]phenyl]ethenyl]phenyl]pyridin-1-ium-1-yl]propane-1-sulfonic acid?

The canonical SMILES for 3-[4-[4-[1-cyano-2-[4-[4-(dimethylamino)phenyl]phenyl]ethenyl]phenyl]pyridin-1-ium-1-yl]propane-1-sulfonic acid is CN(C)c1ccc(-c2ccc(C=C(C#N)c3ccc(-c4cc[n+](CCCS(=O)(=O)O)cc4)cc3)cc2)cc1.

What is the InChIKey of 3-[4-[4-[1-cyano-2-[4-[4-(dimethylamino)phenyl]phenyl]ethenyl]phenyl]pyridin-1-ium-1-yl]propane-1-sulfonic acid?

The InChIKey is JBMYEUMAUGETCM-UHFFFAOYSA-O. The full InChI is InChI=1S/C31H29N3O3S/c1-33(2)31-14-12-27(13-15-31)25-6-4-24(5-7-25)22-30(23-32)28-10-8-26(9-11-28)29-16-19-34(20-17-29)18-3-21-38(35,36)37/h4-17,19-20,22H,3,18,21H2,1-2H3/p+1.

What are the key properties of 3-[4-[4-[1-cyano-2-[4-[4-(dimethylamino)phenyl]phenyl]ethenyl]phenyl]pyridin-1-ium-1-yl]propane-1-sulfonic acid?

3-[4-[4-[1-cyano-2-[4-[4-(dimethylamino)phenyl]phenyl]ethenyl]phenyl]pyridin-1-ium-1-yl]propane-1-sulfonic acid has a molecular weight of 524.67 g/mol, XLogP of 5.72, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[4-[1-cyano-2-[4-[4-(dimethylamino)phenyl]phenyl]ethenyl]phenyl]pyridin-1-ium-1-yl]propane-1-sulfonic acid is sourced from PubChem (CID 175058484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).