1-(1-adamantyl)-N,N-diphenylpyridin-1-ium-4-amine acetate

C29H32N2O2 — CID 153327151

IUPAC1-(1-adamantyl)-N,N-diphenylpyridin-1-ium-4-amine acetate
SMILESCC(=O)[O-].c1ccc(N(c2ccccc2)c2cc[n+](C34CC5CC(CC(C5)C3)C4)cc2)cc1
InChIInChI=1S/C27H29N2.C2H4O2/c1-3-7-24(8-4-1)29(25-9-5-2-6-10-25)26-11-13-28(14-12-26)27-18-21-15-22(19-27)17-23(16-21)20-27;1-2(3)4/h1-14,21-23H,15-20H2;1H3,(H,3,4)/q+1;/p-1
InChIKeyISVMNLBOBDWCEN-UHFFFAOYSA-M
MW440.59 g/mol
LogP5.13
Rot. Bonds4

About 1-(1-adamantyl)-N,N-diphenylpyridin-1-ium-4-amine acetate

1-(1-adamantyl)-N,N-diphenylpyridin-1-ium-4-amine acetate (PubChem CID 153327151) has the molecular formula C29H32N2O2 and a molecular weight of 440.59 g/mol. Its IUPAC name is 1-(1-adamantyl)-N,N-diphenylpyridin-1-ium-4-amine acetate.

Molecular Properties

Compound Name1-(1-adamantyl)-N,N-diphenylpyridin-1-ium-4-amine acetate
PubChem CID153327151
Molecular FormulaC29H32N2O2
Molecular Weight440.59 g/mol
Exact Mass440.25
IUPAC Name1-(1-adamantyl)-N,N-diphenylpyridin-1-ium-4-amine acetate
SMILESCC(=O)[O-].c1ccc(N(c2ccccc2)c2cc[n+](C34CC5CC(CC(C5)C3)C4)cc2)cc1
InChIInChI=1S/C27H29N2.C2H4O2/c1-3-7-24(8-4-1)29(25-9-5-2-6-10-25)26-11-13-28(14-12-26)27-18-21-15-22(19-27)17-23(16-21)20-27;1-2(3)4/h1-14,21-23H,15-20H2;1H3,(H,3,4)/q+1;/p-1
InChIKeyISVMNLBOBDWCEN-UHFFFAOYSA-M
XLogP5.13
TPSA47.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.59
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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,N-diphenylpyridin-1-ium-4-amine acetate?
The IUPAC name of 1-(1-adamantyl)-N,N-diphenylpyridin-1-ium-4-amine acetate (CID 153327151) is 1-(1-adamantyl)-N,N-diphenylpyridin-1-ium-4-amine acetate.
What is the SMILES notation for 1-(1-adamantyl)-N,N-diphenylpyridin-1-ium-4-amine acetate?
The canonical SMILES for 1-(1-adamantyl)-N,N-diphenylpyridin-1-ium-4-amine acetate is CC(=O)[O-].c1ccc(N(c2ccccc2)c2cc[n+](C34CC5CC(CC(C5)C3)C4)cc2)cc1.
What is the InChIKey of 1-(1-adamantyl)-N,N-diphenylpyridin-1-ium-4-amine acetate?
The InChIKey is ISVMNLBOBDWCEN-UHFFFAOYSA-M. The full InChI is InChI=1S/C27H29N2.C2H4O2/c1-3-7-24(8-4-1)29(25-9-5-2-6-10-25)26-11-13-28(14-12-26)27-18-21-15-22(19-27)17-23(16-21)20-27;1-2(3)4/h1-14,21-23H,15-20H2;1H3,(H,3,4)/q+1;/p-1.
What are the key properties of 1-(1-adamantyl)-N,N-diphenylpyridin-1-ium-4-amine acetate?
1-(1-adamantyl)-N,N-diphenylpyridin-1-ium-4-amine acetate has a molecular weight of 440.59 g/mol, XLogP of 5.13, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-adamantyl)-N,N-diphenylpyridin-1-ium-4-amine acetate is sourced from PubChem (CID 153327151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).