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

C30H44N3O3S+ — CID 10301848

IUPAC4-[4-[(Z)-1-cyano-2-[4-(dihexylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]butane-1-sulfonic acid
SMILESCCCCCCN(CCCCCC)c1ccc(/C=C(\C#N)c2cc[n+](CCCCS(=O)(=O)O)cc2)cc1
InChIInChI=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
InChIKeyVGEDLIGDIPLVMS-UHFFFAOYSA-O
MW526.77 g/mol
LogP6.67
Rot. Bonds18

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 Name4-[4-[(Z)-1-cyano-2-[4-(dihexylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]butane-1-sulfonic acid
PubChem CID10301848
Molecular FormulaC30H44N3O3S+
Molecular Weight526.77 g/mol
Exact Mass526.31
IUPAC Name4-[4-[(Z)-1-cyano-2-[4-(dihexylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]butane-1-sulfonic acid
SMILESCCCCCCN(CCCCCC)c1ccc(/C=C(\C#N)c2cc[n+](CCCCS(=O)(=O)O)cc2)cc1
InChIInChI=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
InChIKeyVGEDLIGDIPLVMS-UHFFFAOYSA-O
XLogP6.67
TPSA85.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.77
LogP ≤ 56.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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'}

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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).