4-[4-(1-adamantyl)phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium

C29H32N+ — CID 140777868

IUPAC4-[4-(1-adamantyl)phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium
SMILESCc1ccccc1-c1cc(-c2ccc(C34CC5CC(CC(C5)C3)C4)cc2)cc[n+]1C
InChIInChI=1S/C29H32N/c1-20-5-3-4-6-27(20)28-16-25(11-12-30(28)2)24-7-9-26(10-8-24)29-17-21-13-22(18-29)15-23(14-21)19-29/h3-12,16,21-23H,13-15,17-19H2,1-2H3/q+1
InChIKeyRQHRBPOGYXFNFD-UHFFFAOYSA-N
MW394.58 g/mol
LogP6.62
Rot. Bonds3

About 4-[4-(1-adamantyl)phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium

4-[4-(1-adamantyl)phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium (PubChem CID 140777868) has the molecular formula C29H32N+ and a molecular weight of 394.58 g/mol. Its IUPAC name is 4-[4-(1-adamantyl)phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium.

Molecular Properties

Compound Name4-[4-(1-adamantyl)phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium
PubChem CID140777868
Molecular FormulaC29H32N+
Molecular Weight394.58 g/mol
Exact Mass394.25
IUPAC Name4-[4-(1-adamantyl)phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium
SMILESCc1ccccc1-c1cc(-c2ccc(C34CC5CC(CC(C5)C3)C4)cc2)cc[n+]1C
InChIInChI=1S/C29H32N/c1-20-5-3-4-6-27(20)28-16-25(11-12-30(28)2)24-7-9-26(10-8-24)29-17-21-13-22(18-29)15-23(14-21)19-29/h3-12,16,21-23H,13-15,17-19H2,1-2H3/q+1
InChIKeyRQHRBPOGYXFNFD-UHFFFAOYSA-N
XLogP6.62
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.58
LogP ≤ 56.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(1-adamantyl)phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium?
The IUPAC name of 4-[4-(1-adamantyl)phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium (CID 140777868) is 4-[4-(1-adamantyl)phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium.
What is the SMILES notation for 4-[4-(1-adamantyl)phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium?
The canonical SMILES for 4-[4-(1-adamantyl)phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium is Cc1ccccc1-c1cc(-c2ccc(C34CC5CC(CC(C5)C3)C4)cc2)cc[n+]1C.
What is the InChIKey of 4-[4-(1-adamantyl)phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium?
The InChIKey is RQHRBPOGYXFNFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N/c1-20-5-3-4-6-27(20)28-16-25(11-12-30(28)2)24-7-9-26(10-8-24)29-17-21-13-22(18-29)15-23(14-21)19-29/h3-12,16,21-23H,13-15,17-19H2,1-2H3/q+1.
What are the key properties of 4-[4-(1-adamantyl)phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium?
4-[4-(1-adamantyl)phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium has a molecular weight of 394.58 g/mol, XLogP of 6.62, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(1-adamantyl)phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium is sourced from PubChem (CID 140777868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).