1-methyl-4-[(2E,4E,6E,8E,10E,12E)-13-(1-methylpyridin-1-ium-4-yl)trideca-2,4,6,8,10,12-hexaenylidene]pyridine

C25H27N2+ — CID 177457050

IUPAC1-methyl-4-[(2E,4E,6E,8E,10E,12E)-13-(1-methylpyridin-1-ium-4-yl)trideca-2,4,6,8,10,12-hexaenylidene]pyridine
SMILESCN1C=CC(=C/C=C/C=C/C=C/C=C/C=C/C=C/c2cc[n+](C)cc2)C=C1
InChIInChI=1S/C25H27N2/c1-26-20-16-24(17-21-26)14-12-10-8-6-4-3-5-7-9-11-13-15-25-18-22-27(2)23-19-25/h3-23H,1-2H3/q+1
InChIKeyFKANLHRZKLAPHC-UHFFFAOYSA-N
MW355.51 g/mol
LogP5.20
Rot. Bonds7

About 1-methyl-4-[(2E,4E,6E,8E,10E,12E)-13-(1-methylpyridin-1-ium-4-yl)trideca-2,4,6,8,10,12-hexaenylidene]pyridine

1-methyl-4-[(2E,4E,6E,8E,10E,12E)-13-(1-methylpyridin-1-ium-4-yl)trideca-2,4,6,8,10,12-hexaenylidene]pyridine (PubChem CID 177457050) has the molecular formula C25H27N2+ and a molecular weight of 355.51 g/mol. Its IUPAC name is 1-methyl-4-[(2E,4E,6E,8E,10E,12E)-13-(1-methylpyridin-1-ium-4-yl)trideca-2,4,6,8,10,12-hexaenylidene]pyridine.

Molecular Properties

Compound Name1-methyl-4-[(2E,4E,6E,8E,10E,12E)-13-(1-methylpyridin-1-ium-4-yl)trideca-2,4,6,8,10,12-hexaenylidene]pyridine
PubChem CID177457050
Molecular FormulaC25H27N2+
Molecular Weight355.51 g/mol
Exact Mass355.22
IUPAC Name1-methyl-4-[(2E,4E,6E,8E,10E,12E)-13-(1-methylpyridin-1-ium-4-yl)trideca-2,4,6,8,10,12-hexaenylidene]pyridine
SMILESCN1C=CC(=C/C=C/C=C/C=C/C=C/C=C/C=C/c2cc[n+](C)cc2)C=C1
InChIInChI=1S/C25H27N2/c1-26-20-16-24(17-21-26)14-12-10-8-6-4-3-5-7-9-11-13-15-25-18-22-27(2)23-19-25/h3-23H,1-2H3/q+1
InChIKeyFKANLHRZKLAPHC-UHFFFAOYSA-N
XLogP5.20
TPSA7.12 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.51
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-methyl-4-[(2E,4E)-5-(1-methylpyridin-1-ium-4-yl)penta-2,4-dienylidene]pyridine
CID 58814520
4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]phenol;4-[2-(1-methyl-4-pyridinylidene)ethylidene]cyclohexa-2,5-dien-1-one
CID 158242497
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-4-[(1E,3E)-4-(1-methylpyridin-1-ium-4-yl)buta-1,3-dienyl]aniline iodide
CID 45488916
ethane;1-methyl-4-[(E)-2-phenylethenyl]pyridin-1-ium
CID 142017607
1-methyl-4-[(E)-2-phenylethenyl]pyridin-1-ium iodide
CID 12946925
1-methyl-4-[(E)-2-[2,3,5,6-tetrabromo-4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]phenyl]ethenyl]pyridin-1-ium
CID 11506100
1-methyl-4-[(E)-2-[1-methyl-5-[(E)-2-[1-[6-[4-[(E)-2-[1-methyl-5-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]pyrrol-2-yl]ethenyl]pyridin-1-ium-1-yl]hexyl]pyridin-1-ium-4-yl]ethenyl]pyrrol-2-yl]ethenyl]pyridin-1-ium
CID 177463929
1-methyl-4-[3-(1-methylpyridin-1-ium-4-yl)cyclopenta-2,4-dien-1-ylidene]pyridine
CID 101143332
2-[3-cyano-5,5-dimethyl-4-[(1E,3E)-5-(1-methyl-4-pyridinylidene)penta-1,3-dienyl]furan-2-ylidene]propanedinitrile
CID 11371280
(E)-3-(1-methylpyridin-1-ium-4-yl)prop-2-enenitrile
CID 129087313
4-[4-(1-methyl-4-pyridinylidene)but-2-enylidene]-3-phenyl-1,2-oxazol-5-one
CID 76662158

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[(2E,4E,6E,8E,10E,12E)-13-(1-methylpyridin-1-ium-4-yl)trideca-2,4,6,8,10,12-hexaenylidene]pyridine?
The IUPAC name of 1-methyl-4-[(2E,4E,6E,8E,10E,12E)-13-(1-methylpyridin-1-ium-4-yl)trideca-2,4,6,8,10,12-hexaenylidene]pyridine (CID 177457050) is 1-methyl-4-[(2E,4E,6E,8E,10E,12E)-13-(1-methylpyridin-1-ium-4-yl)trideca-2,4,6,8,10,12-hexaenylidene]pyridine.
What is the SMILES notation for 1-methyl-4-[(2E,4E,6E,8E,10E,12E)-13-(1-methylpyridin-1-ium-4-yl)trideca-2,4,6,8,10,12-hexaenylidene]pyridine?
The canonical SMILES for 1-methyl-4-[(2E,4E,6E,8E,10E,12E)-13-(1-methylpyridin-1-ium-4-yl)trideca-2,4,6,8,10,12-hexaenylidene]pyridine is CN1C=CC(=C/C=C/C=C/C=C/C=C/C=C/C=C/c2cc[n+](C)cc2)C=C1.
What is the InChIKey of 1-methyl-4-[(2E,4E,6E,8E,10E,12E)-13-(1-methylpyridin-1-ium-4-yl)trideca-2,4,6,8,10,12-hexaenylidene]pyridine?
The InChIKey is FKANLHRZKLAPHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N2/c1-26-20-16-24(17-21-26)14-12-10-8-6-4-3-5-7-9-11-13-15-25-18-22-27(2)23-19-25/h3-23H,1-2H3/q+1.
What are the key properties of 1-methyl-4-[(2E,4E,6E,8E,10E,12E)-13-(1-methylpyridin-1-ium-4-yl)trideca-2,4,6,8,10,12-hexaenylidene]pyridine?
1-methyl-4-[(2E,4E,6E,8E,10E,12E)-13-(1-methylpyridin-1-ium-4-yl)trideca-2,4,6,8,10,12-hexaenylidene]pyridine has a molecular weight of 355.51 g/mol, XLogP of 5.20, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[(2E,4E,6E,8E,10E,12E)-13-(1-methylpyridin-1-ium-4-yl)trideca-2,4,6,8,10,12-hexaenylidene]pyridine is sourced from PubChem (CID 177457050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).