1-(1-adamantyl)-N-methyl-N-phenylpyridin-1-ium-4-amine hydroxide

C22H28N2O — CID 153327144

IUPAC1-(1-adamantyl)-N-methyl-N-phenylpyridin-1-ium-4-amine hydroxide
SMILESCN(c1ccccc1)c1cc[n+](C23CC4CC(CC(C4)C2)C3)cc1.[OH-]
InChIInChI=1S/C22H27N2.H2O/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;/h2-10,17-19H,11-16H2,1H3;1H2/q+1;/p-1
InChIKeyIQAGZGUAEIFDFS-UHFFFAOYSA-M
MW336.48 g/mol
LogP4.49
Rot. Bonds3

About 1-(1-adamantyl)-N-methyl-N-phenylpyridin-1-ium-4-amine hydroxide

1-(1-adamantyl)-N-methyl-N-phenylpyridin-1-ium-4-amine hydroxide (PubChem CID 153327144) has the molecular formula C22H28N2O and a molecular weight of 336.48 g/mol. Its IUPAC name is 1-(1-adamantyl)-N-methyl-N-phenylpyridin-1-ium-4-amine hydroxide.

Molecular Properties

Compound Name1-(1-adamantyl)-N-methyl-N-phenylpyridin-1-ium-4-amine hydroxide
PubChem CID153327144
Molecular FormulaC22H28N2O
Molecular Weight336.48 g/mol
Exact Mass336.22
IUPAC Name1-(1-adamantyl)-N-methyl-N-phenylpyridin-1-ium-4-amine hydroxide
SMILESCN(c1ccccc1)c1cc[n+](C23CC4CC(CC(C4)C2)C3)cc1.[OH-]
InChIInChI=1S/C22H27N2.H2O/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;/h2-10,17-19H,11-16H2,1H3;1H2/q+1;/p-1
InChIKeyIQAGZGUAEIFDFS-UHFFFAOYSA-M
XLogP4.49
TPSA37.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.48
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-methyl-N-phenylpyridin-1-ium-4-amine hydroxide?
The IUPAC name of 1-(1-adamantyl)-N-methyl-N-phenylpyridin-1-ium-4-amine hydroxide (CID 153327144) is 1-(1-adamantyl)-N-methyl-N-phenylpyridin-1-ium-4-amine hydroxide.
What is the SMILES notation for 1-(1-adamantyl)-N-methyl-N-phenylpyridin-1-ium-4-amine hydroxide?
The canonical SMILES for 1-(1-adamantyl)-N-methyl-N-phenylpyridin-1-ium-4-amine hydroxide is CN(c1ccccc1)c1cc[n+](C23CC4CC(CC(C4)C2)C3)cc1.[OH-].
What is the InChIKey of 1-(1-adamantyl)-N-methyl-N-phenylpyridin-1-ium-4-amine hydroxide?
The InChIKey is IQAGZGUAEIFDFS-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H27N2.H2O/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;/h2-10,17-19H,11-16H2,1H3;1H2/q+1;/p-1.
What are the key properties of 1-(1-adamantyl)-N-methyl-N-phenylpyridin-1-ium-4-amine hydroxide?
1-(1-adamantyl)-N-methyl-N-phenylpyridin-1-ium-4-amine hydroxide has a molecular weight of 336.48 g/mol, XLogP of 4.49, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-adamantyl)-N-methyl-N-phenylpyridin-1-ium-4-amine hydroxide is sourced from PubChem (CID 153327144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).