2-(1,1,2,2,3,3,6-heptamethylinden-5-yl)-1,5-dimethylpyridin-1-ium

C23H32N+ — CID 177075003

IUPAC2-(1,1,2,2,3,3,6-heptamethylinden-5-yl)-1,5-dimethylpyridin-1-ium
SMILESCc1ccc(-c2cc3c(cc2C)C(C)(C)C(C)(C)C3(C)C)[n+](C)c1
InChIInChI=1S/C23H32N/c1-15-10-11-20(24(9)14-15)17-13-19-18(12-16(17)2)21(3,4)23(7,8)22(19,5)6/h10-14H,1-9H3/q+1
InChIKeyVFQFKKIHZDVZAQ-UHFFFAOYSA-N
MW322.52 g/mol
LogP5.39
Rot. Bonds1

About 2-(1,1,2,2,3,3,6-heptamethylinden-5-yl)-1,5-dimethylpyridin-1-ium

2-(1,1,2,2,3,3,6-heptamethylinden-5-yl)-1,5-dimethylpyridin-1-ium (PubChem CID 177075003) has the molecular formula C23H32N+ and a molecular weight of 322.52 g/mol. Its IUPAC name is 2-(1,1,2,2,3,3,6-heptamethylinden-5-yl)-1,5-dimethylpyridin-1-ium.

Molecular Properties

Compound Name2-(1,1,2,2,3,3,6-heptamethylinden-5-yl)-1,5-dimethylpyridin-1-ium
PubChem CID177075003
Molecular FormulaC23H32N+
Molecular Weight322.52 g/mol
Exact Mass322.25
IUPAC Name2-(1,1,2,2,3,3,6-heptamethylinden-5-yl)-1,5-dimethylpyridin-1-ium
SMILESCc1ccc(-c2cc3c(cc2C)C(C)(C)C(C)(C)C3(C)C)[n+](C)c1
InChIInChI=1S/C23H32N/c1-15-10-11-20(24(9)14-15)17-13-19-18(12-16(17)2)21(3,4)23(7,8)22(19,5)6/h10-14H,1-9H3/q+1
InChIKeyVFQFKKIHZDVZAQ-UHFFFAOYSA-N
XLogP5.39
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.52
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 2-(1,1,2,2,3,3,6-heptamethylinden-5-yl)-1,5-dimethylpyridin-1-ium with MolForge

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Related Compounds

5-tert-butyl-2-(1,1,2,2,3,3,6-heptamethylinden-5-yl)-1-methylpyridin-1-ium
CID 177074971
2-(4-tert-butyl-2-methylphenyl)-1,5-dimethylpyridin-1-ium
CID 123976026
4-(1,5-dimethylpyridin-1-ium-2-yl)-3-methylbenzonitrile
CID 177271047
2-(5-tert-butyl-4-fluoro-2-methylphenyl)-1,5-dimethylpyridin-1-ium
CID 167365672
1-methyl-2-[2-methyl-4-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)pyridin-1-ium
CID 140677194
1,5-dimethyl-2-(2-methyl-4-phenylphenyl)pyridin-1-ium
CID 58240297
1-methyl-2-(1,5,8,9,9,10,10,11,11-nonamethyl-4-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl)pyridin-1-ium
CID 140720316
1,5-dimethyl-2-(3,6,9,9-tetramethylfluoren-4-yl)pyridin-1-ium
CID 159213376
1-methyl-2-(2,11,11,12,12-pentamethylchrysen-3-yl)-5-(trideuteriomethyl)pyridin-1-ium
CID 140940624
2-[5-(methoxymethyl)-2-methylphenyl]-1,5-dimethylpyridin-1-ium
CID 167365603
2-[3-(1,5-dimethylpyridin-1-ium-2-yl)-2,4,6-trimethylphenyl]-1,5-dimethylpyridin-1-ium
CID 140944282
2-[3-(2,4-dimethylphenyl)-2,4,6-trimethylphenyl]-1,5-dimethylpyridin-1-ium
CID 140944352

Frequently Asked Questions

What is the IUPAC name of 2-(1,1,2,2,3,3,6-heptamethylinden-5-yl)-1,5-dimethylpyridin-1-ium?
The IUPAC name of 2-(1,1,2,2,3,3,6-heptamethylinden-5-yl)-1,5-dimethylpyridin-1-ium (CID 177075003) is 2-(1,1,2,2,3,3,6-heptamethylinden-5-yl)-1,5-dimethylpyridin-1-ium.
What is the SMILES notation for 2-(1,1,2,2,3,3,6-heptamethylinden-5-yl)-1,5-dimethylpyridin-1-ium?
The canonical SMILES for 2-(1,1,2,2,3,3,6-heptamethylinden-5-yl)-1,5-dimethylpyridin-1-ium is Cc1ccc(-c2cc3c(cc2C)C(C)(C)C(C)(C)C3(C)C)[n+](C)c1.
What is the InChIKey of 2-(1,1,2,2,3,3,6-heptamethylinden-5-yl)-1,5-dimethylpyridin-1-ium?
The InChIKey is VFQFKKIHZDVZAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N/c1-15-10-11-20(24(9)14-15)17-13-19-18(12-16(17)2)21(3,4)23(7,8)22(19,5)6/h10-14H,1-9H3/q+1.
What are the key properties of 2-(1,1,2,2,3,3,6-heptamethylinden-5-yl)-1,5-dimethylpyridin-1-ium?
2-(1,1,2,2,3,3,6-heptamethylinden-5-yl)-1,5-dimethylpyridin-1-ium has a molecular weight of 322.52 g/mol, XLogP of 5.39, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1,2,2,3,3,6-heptamethylinden-5-yl)-1,5-dimethylpyridin-1-ium is sourced from PubChem (CID 177075003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).