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

C27H29ClN2 — CID 153327233

IUPAC1-(1-adamantyl)-N,N-diphenylpyridin-1-ium-4-amine chloride
SMILES[Cl-].c1ccc(N(c2ccccc2)c2cc[n+](C34CC5CC(CC(C5)C3)C4)cc2)cc1
InChIInChI=1S/C27H29N2.ClH/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;/h1-14,21-23H,15-20H2;1H/q+1;/p-1
InChIKeyDVJQGOGSVOQIFF-UHFFFAOYSA-M
MW417.00 g/mol
LogP3.37
Rot. Bonds4

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

1-(1-adamantyl)-N,N-diphenylpyridin-1-ium-4-amine chloride (PubChem CID 153327233) has the molecular formula C27H29ClN2 and a molecular weight of 417.00 g/mol. Its IUPAC name is 1-(1-adamantyl)-N,N-diphenylpyridin-1-ium-4-amine chloride.

Molecular Properties

Compound Name1-(1-adamantyl)-N,N-diphenylpyridin-1-ium-4-amine chloride
PubChem CID153327233
Molecular FormulaC27H29ClN2
Molecular Weight417.00 g/mol
Exact Mass416.20
IUPAC Name1-(1-adamantyl)-N,N-diphenylpyridin-1-ium-4-amine chloride
SMILES[Cl-].c1ccc(N(c2ccccc2)c2cc[n+](C34CC5CC(CC(C5)C3)C4)cc2)cc1
InChIInChI=1S/C27H29N2.ClH/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;/h1-14,21-23H,15-20H2;1H/q+1;/p-1
InChIKeyDVJQGOGSVOQIFF-UHFFFAOYSA-M
XLogP3.37
TPSA7.12 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.00
LogP ≤ 53.37
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,N-diphenylpyridin-1-ium-4-amine chloride?
The IUPAC name of 1-(1-adamantyl)-N,N-diphenylpyridin-1-ium-4-amine chloride (CID 153327233) is 1-(1-adamantyl)-N,N-diphenylpyridin-1-ium-4-amine chloride.
What is the SMILES notation for 1-(1-adamantyl)-N,N-diphenylpyridin-1-ium-4-amine chloride?
The canonical SMILES for 1-(1-adamantyl)-N,N-diphenylpyridin-1-ium-4-amine chloride is [Cl-].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 chloride?
The InChIKey is DVJQGOGSVOQIFF-UHFFFAOYSA-M. The full InChI is InChI=1S/C27H29N2.ClH/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;/h1-14,21-23H,15-20H2;1H/q+1;/p-1.
What are the key properties of 1-(1-adamantyl)-N,N-diphenylpyridin-1-ium-4-amine chloride?
1-(1-adamantyl)-N,N-diphenylpyridin-1-ium-4-amine chloride has a molecular weight of 417.00 g/mol, XLogP of 3.37, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-adamantyl)-N,N-diphenylpyridin-1-ium-4-amine chloride is sourced from PubChem (CID 153327233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).