4-[4-[(Z)-1-cyano-2-[4-(dibutylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]butane-1-sulfonate

C26H35N3O3S — CID 10276881

IUPAC4-[4-[(Z)-1-cyano-2-[4-(dibutylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]butane-1-sulfonate
SMILESCCCCN(CCCC)c1ccc(/C=C(\C#N)c2cc[n+](CCCCS(=O)(=O)[O-])cc2)cc1
InChIInChI=1S/C26H35N3O3S/c1-3-5-16-29(17-6-4-2)26-11-9-23(10-12-26)21-25(22-27)24-13-18-28(19-14-24)15-7-8-20-33(30,31)32/h9-14,18-19,21H,3-8,15-17,20H2,1-2H3
InChIKeyNNIXTSYRDOSOMI-UHFFFAOYSA-N
MW469.65 g/mol
LogP4.77
Rot. Bonds14

About 4-[4-[(Z)-1-cyano-2-[4-(dibutylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]butane-1-sulfonate

4-[4-[(Z)-1-cyano-2-[4-(dibutylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]butane-1-sulfonate (PubChem CID 10276881) has the molecular formula C26H35N3O3S and a molecular weight of 469.65 g/mol. Its IUPAC name is 4-[4-[(Z)-1-cyano-2-[4-(dibutylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]butane-1-sulfonate.

Molecular Properties

Compound Name4-[4-[(Z)-1-cyano-2-[4-(dibutylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]butane-1-sulfonate
PubChem CID10276881
Molecular FormulaC26H35N3O3S
Molecular Weight469.65 g/mol
Exact Mass469.24
IUPAC Name4-[4-[(Z)-1-cyano-2-[4-(dibutylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]butane-1-sulfonate
SMILESCCCCN(CCCC)c1ccc(/C=C(\C#N)c2cc[n+](CCCCS(=O)(=O)[O-])cc2)cc1
InChIInChI=1S/C26H35N3O3S/c1-3-5-16-29(17-6-4-2)26-11-9-23(10-12-26)21-25(22-27)24-13-18-28(19-14-24)15-7-8-20-33(30,31)32/h9-14,18-19,21H,3-8,15-17,20H2,1-2H3
InChIKeyNNIXTSYRDOSOMI-UHFFFAOYSA-N
XLogP4.77
TPSA88.11 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.65
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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Related Compounds

4-[4-[(Z)-1-cyano-2-[4-(dihexylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]butane-1-sulfonate
CID 10301847
4-[4-[(Z)-1-cyano-2-[4-(dihexylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]butane-1-sulfonic acid
CID 10301848
3-[4-[4-[1-cyano-2-[4-[4-(dimethylamino)phenyl]phenyl]ethenyl]phenyl]pyridin-1-ium-1-yl]propane-1-sulfonic acid
CID 175058484
(Z)-3-[4-(dibutylamino)phenyl]-2-[4-[(Z)-1-isocyano-2-(4-methylphenyl)ethenyl]phenyl]prop-2-enenitrile
CID 158938003
sodium;3-[4-[4-[(Z)-1-cyano-2-[4-[4-(dimethylamino)phenyl]phenyl]ethenyl]phenyl]pyridin-1-ium-1-yl]propane-1-sulfonic acid;hydride
CID 175058481
4-[4-[4-[4-(dipentylamino)phenyl]buta-1,3-dienyl]pyridin-1-ium-1-yl]butane-1-sulfonic acid
CID 2733621
4-[1-cyano-2-[4-(diethylamino)phenyl]ethenyl]benzoic acid
CID 3535833
(Z)-3-[4-(diethylamino)phenyl]-2-(4-methylphenyl)prop-2-enenitrile
CID 91740452
(Z)-2-(4-chlorophenyl)-3-[4-(diethylamino)phenyl]prop-2-enenitrile
CID 17272599
N,N-dihexyl-4-[(E)-2-(1-octadecylpyridin-1-ium-4-yl)ethenyl]aniline iodide
CID 19067595
(E)-3-[4-(N-[4-[(Z)-2-cyano-2-(1-methylpyridin-1-ium-4-yl)ethenyl]phenyl]anilino)phenyl]-2-(1-methylpyridin-1-ium-4-yl)prop-2-enenitrile
CID 177405596
2,3-bis[[4-(dibutylamino)phenyl]methylideneamino]but-2-enedinitrile
CID 71374741

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(Z)-1-cyano-2-[4-(dibutylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]butane-1-sulfonate?
The IUPAC name of 4-[4-[(Z)-1-cyano-2-[4-(dibutylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]butane-1-sulfonate (CID 10276881) is 4-[4-[(Z)-1-cyano-2-[4-(dibutylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]butane-1-sulfonate.
What is the SMILES notation for 4-[4-[(Z)-1-cyano-2-[4-(dibutylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]butane-1-sulfonate?
The canonical SMILES for 4-[4-[(Z)-1-cyano-2-[4-(dibutylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]butane-1-sulfonate is CCCCN(CCCC)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-(dibutylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]butane-1-sulfonate?
The InChIKey is NNIXTSYRDOSOMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N3O3S/c1-3-5-16-29(17-6-4-2)26-11-9-23(10-12-26)21-25(22-27)24-13-18-28(19-14-24)15-7-8-20-33(30,31)32/h9-14,18-19,21H,3-8,15-17,20H2,1-2H3.
What are the key properties of 4-[4-[(Z)-1-cyano-2-[4-(dibutylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]butane-1-sulfonate?
4-[4-[(Z)-1-cyano-2-[4-(dibutylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]butane-1-sulfonate has a molecular weight of 469.65 g/mol, XLogP of 4.77, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(Z)-1-cyano-2-[4-(dibutylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]butane-1-sulfonate is sourced from PubChem (CID 10276881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).