1-[[4-[(1E,3E)-4-[4-[[4-(dimethylamino)pyridin-1-ium-1-yl]methyl]phenyl]buta-1,3-dienyl]phenyl]methyl]-N,N-dimethylpyridin-1-ium-4-amine

C32H36N4+2 — CID 86276093

IUPAC1-[[4-[(1E,3E)-4-[4-[[4-(dimethylamino)pyridin-1-ium-1-yl]methyl]phenyl]buta-1,3-dienyl]phenyl]methyl]-N,N-dimethylpyridin-1-ium-4-amine
SMILESCN(C)c1cc[n+](Cc2ccc(/C=C/C=C/c3ccc(C[n+]4ccc(N(C)C)cc4)cc3)cc2)cc1
InChIInChI=1S/C32H36N4/c1-33(2)31-17-21-35(22-18-31)25-29-13-9-27(10-14-29)7-5-6-8-28-11-15-30(16-12-28)26-36-23-19-32(20-24-36)34(3)4/h5-24H,25-26H2,1-4H3/q+2/b7-5+,8-6+
InChIKeyUDPNOWLFUREUGA-KQQUZDAGSA-N
MW476.67 g/mol
LogP5.22
Rot. Bonds9

About 1-[[4-[(1E,3E)-4-[4-[[4-(dimethylamino)pyridin-1-ium-1-yl]methyl]phenyl]buta-1,3-dienyl]phenyl]methyl]-N,N-dimethylpyridin-1-ium-4-amine

1-[[4-[(1E,3E)-4-[4-[[4-(dimethylamino)pyridin-1-ium-1-yl]methyl]phenyl]buta-1,3-dienyl]phenyl]methyl]-N,N-dimethylpyridin-1-ium-4-amine (PubChem CID 86276093) has the molecular formula C32H36N4+2 and a molecular weight of 476.67 g/mol. Its IUPAC name is 1-[[4-[(1E,3E)-4-[4-[[4-(dimethylamino)pyridin-1-ium-1-yl]methyl]phenyl]buta-1,3-dienyl]phenyl]methyl]-N,N-dimethylpyridin-1-ium-4-amine.

Molecular Properties

Compound Name1-[[4-[(1E,3E)-4-[4-[[4-(dimethylamino)pyridin-1-ium-1-yl]methyl]phenyl]buta-1,3-dienyl]phenyl]methyl]-N,N-dimethylpyridin-1-ium-4-amine
PubChem CID86276093
Molecular FormulaC32H36N4+2
Molecular Weight476.67 g/mol
Exact Mass476.29
IUPAC Name1-[[4-[(1E,3E)-4-[4-[[4-(dimethylamino)pyridin-1-ium-1-yl]methyl]phenyl]buta-1,3-dienyl]phenyl]methyl]-N,N-dimethylpyridin-1-ium-4-amine
SMILESCN(C)c1cc[n+](Cc2ccc(/C=C/C=C/c3ccc(C[n+]4ccc(N(C)C)cc4)cc3)cc2)cc1
InChIInChI=1S/C32H36N4/c1-33(2)31-17-21-35(22-18-31)25-29-13-9-27(10-14-29)7-5-6-8-28-11-15-30(16-12-28)26-36-23-19-32(20-24-36)34(3)4/h5-24H,25-26H2,1-4H3/q+2/b7-5+,8-6+
InChIKeyUDPNOWLFUREUGA-KQQUZDAGSA-N
XLogP5.22
TPSA14.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.67
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 1-[[4-[(1E,3E)-4-[4-[[4-(dimethylamino)pyridin-1-ium-1-yl]methyl]phenyl]buta-1,3-dienyl]phenyl]methyl]-N,N-dimethylpyridin-1-ium-4-amine with MolForge

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Related Compounds

4-[2-(1-benzylpyridin-1-ium-4-yl)ethenyl]-N,N-dimethylaniline chloride
CID 142710987
N,N-dimethyl-4-[(E)-2-[1-[[4-tris(trimethylsilyloxy)silylphenyl]methyl]pyridin-1-ium-4-yl]ethenyl]aniline
CID 177464933
N,N-dimethyl-4-[(1E,3E,5E)-6-(1-methylpyridin-1-ium-4-yl)hexa-1,3,5-trienyl]aniline
CID 20657517
N,N-dimethyl-1-[(4-nitrophenyl)methyl]pyridin-1-ium-4-amine
CID 8865322
[(2Z,4E,6E)-7-[4-(dimethylamino)phenyl]hepta-2,4,6-trienylidene]azanium
CID 143521893
4-[2-(1-ethylpyridin-1-ium-4-yl)ethenyl]-N,N-dimethylaniline
CID 775311
N,N-dimethyl-4-[(1E,3E)-4-(1-methylpyridin-1-ium-4-yl)buta-1,3-dienyl]aniline iodide
CID 45488916
1-[[3-[[4-(dimethylamino)pyridin-1-ium-1-yl]methyl]phenyl]methyl]-N,N-dimethylpyridin-1-ium-4-amine dibromide
CID 11071248
4-[2-(1-ethylpyridin-1-ium-4-yl)ethenyl]-N,N-dimethylaniline bromide
CID 86156832
N,N-dimethyl-4-[(1E,3E)-4-phenylbuta-1,3-dienyl]aniline
CID 10875699
N,N-dimethyl-4-[(1E,3E,5E)-6-phenylhexa-1,3,5-trienyl]aniline
CID 6015156
N-methyl-1-[[4-[4-[[4-(N-methylanilino)pyridin-1-ium-1-yl]methyl]phenyl]phenyl]methyl]-N-phenylpyridin-1-ium-4-amine
CID 11366064

Frequently Asked Questions

What is the IUPAC name of 1-[[4-[(1E,3E)-4-[4-[[4-(dimethylamino)pyridin-1-ium-1-yl]methyl]phenyl]buta-1,3-dienyl]phenyl]methyl]-N,N-dimethylpyridin-1-ium-4-amine?
The IUPAC name of 1-[[4-[(1E,3E)-4-[4-[[4-(dimethylamino)pyridin-1-ium-1-yl]methyl]phenyl]buta-1,3-dienyl]phenyl]methyl]-N,N-dimethylpyridin-1-ium-4-amine (CID 86276093) is 1-[[4-[(1E,3E)-4-[4-[[4-(dimethylamino)pyridin-1-ium-1-yl]methyl]phenyl]buta-1,3-dienyl]phenyl]methyl]-N,N-dimethylpyridin-1-ium-4-amine.
What is the SMILES notation for 1-[[4-[(1E,3E)-4-[4-[[4-(dimethylamino)pyridin-1-ium-1-yl]methyl]phenyl]buta-1,3-dienyl]phenyl]methyl]-N,N-dimethylpyridin-1-ium-4-amine?
The canonical SMILES for 1-[[4-[(1E,3E)-4-[4-[[4-(dimethylamino)pyridin-1-ium-1-yl]methyl]phenyl]buta-1,3-dienyl]phenyl]methyl]-N,N-dimethylpyridin-1-ium-4-amine is CN(C)c1cc[n+](Cc2ccc(/C=C/C=C/c3ccc(C[n+]4ccc(N(C)C)cc4)cc3)cc2)cc1.
What is the InChIKey of 1-[[4-[(1E,3E)-4-[4-[[4-(dimethylamino)pyridin-1-ium-1-yl]methyl]phenyl]buta-1,3-dienyl]phenyl]methyl]-N,N-dimethylpyridin-1-ium-4-amine?
The InChIKey is UDPNOWLFUREUGA-KQQUZDAGSA-N. The full InChI is InChI=1S/C32H36N4/c1-33(2)31-17-21-35(22-18-31)25-29-13-9-27(10-14-29)7-5-6-8-28-11-15-30(16-12-28)26-36-23-19-32(20-24-36)34(3)4/h5-24H,25-26H2,1-4H3/q+2/b7-5+,8-6+.
What are the key properties of 1-[[4-[(1E,3E)-4-[4-[[4-(dimethylamino)pyridin-1-ium-1-yl]methyl]phenyl]buta-1,3-dienyl]phenyl]methyl]-N,N-dimethylpyridin-1-ium-4-amine?
1-[[4-[(1E,3E)-4-[4-[[4-(dimethylamino)pyridin-1-ium-1-yl]methyl]phenyl]buta-1,3-dienyl]phenyl]methyl]-N,N-dimethylpyridin-1-ium-4-amine has a molecular weight of 476.67 g/mol, XLogP of 5.22, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[(1E,3E)-4-[4-[[4-(dimethylamino)pyridin-1-ium-1-yl]methyl]phenyl]buta-1,3-dienyl]phenyl]methyl]-N,N-dimethylpyridin-1-ium-4-amine is sourced from PubChem (CID 86276093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).