1-(1-adamantyl)-N-cyclohexyl-N-methylpyridin-1-ium-4-amine

C22H33N2+ — CID 153327133

IUPAC1-(1-adamantyl)-N-cyclohexyl-N-methylpyridin-1-ium-4-amine
SMILESCN(c1cc[n+](C23CC4CC(CC(C4)C2)C3)cc1)C1CCCCC1
InChIInChI=1S/C22H33N2/c1-23(20-5-3-2-4-6-20)21-7-9-24(10-8-21)22-14-17-11-18(15-22)13-19(12-17)16-22/h7-10,17-20H,2-6,11-16H2,1H3/q+1
InChIKeyBVBOOPPOQLPVAA-UHFFFAOYSA-N
MW325.52 g/mol
LogP4.67
Rot. Bonds3

About 1-(1-adamantyl)-N-cyclohexyl-N-methylpyridin-1-ium-4-amine

1-(1-adamantyl)-N-cyclohexyl-N-methylpyridin-1-ium-4-amine (PubChem CID 153327133) has the molecular formula C22H33N2+ and a molecular weight of 325.52 g/mol. Its IUPAC name is 1-(1-adamantyl)-N-cyclohexyl-N-methylpyridin-1-ium-4-amine.

Molecular Properties

Compound Name1-(1-adamantyl)-N-cyclohexyl-N-methylpyridin-1-ium-4-amine
PubChem CID153327133
Molecular FormulaC22H33N2+
Molecular Weight325.52 g/mol
Exact Mass325.26
IUPAC Name1-(1-adamantyl)-N-cyclohexyl-N-methylpyridin-1-ium-4-amine
SMILESCN(c1cc[n+](C23CC4CC(CC(C4)C2)C3)cc1)C1CCCCC1
InChIInChI=1S/C22H33N2/c1-23(20-5-3-2-4-6-20)21-7-9-24(10-8-21)22-14-17-11-18(15-22)13-19(12-17)16-22/h7-10,17-20H,2-6,11-16H2,1H3/q+1
InChIKeyBVBOOPPOQLPVAA-UHFFFAOYSA-N
XLogP4.67
TPSA7.12 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.52
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 1-(1-adamantyl)-N-cyclohexyl-N-methylpyridin-1-ium-4-amine?
The IUPAC name of 1-(1-adamantyl)-N-cyclohexyl-N-methylpyridin-1-ium-4-amine (CID 153327133) is 1-(1-adamantyl)-N-cyclohexyl-N-methylpyridin-1-ium-4-amine.
What is the SMILES notation for 1-(1-adamantyl)-N-cyclohexyl-N-methylpyridin-1-ium-4-amine?
The canonical SMILES for 1-(1-adamantyl)-N-cyclohexyl-N-methylpyridin-1-ium-4-amine is CN(c1cc[n+](C23CC4CC(CC(C4)C2)C3)cc1)C1CCCCC1.
What is the InChIKey of 1-(1-adamantyl)-N-cyclohexyl-N-methylpyridin-1-ium-4-amine?
The InChIKey is BVBOOPPOQLPVAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N2/c1-23(20-5-3-2-4-6-20)21-7-9-24(10-8-21)22-14-17-11-18(15-22)13-19(12-17)16-22/h7-10,17-20H,2-6,11-16H2,1H3/q+1.
What are the key properties of 1-(1-adamantyl)-N-cyclohexyl-N-methylpyridin-1-ium-4-amine?
1-(1-adamantyl)-N-cyclohexyl-N-methylpyridin-1-ium-4-amine has a molecular weight of 325.52 g/mol, XLogP of 4.67, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-adamantyl)-N-cyclohexyl-N-methylpyridin-1-ium-4-amine is sourced from PubChem (CID 153327133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).