1-[1-(1-adamantyl)pyridin-1-ium-4-yl]azepane chloride

C21H31ClN2 — CID 153327154

IUPAC1-[1-(1-adamantyl)pyridin-1-ium-4-yl]azepane chloride
SMILES[Cl-].c1c[n+](C23CC4CC(CC(C4)C2)C3)ccc1N1CCCCCC1
InChIInChI=1S/C21H31N2.ClH/c1-2-4-8-22(7-3-1)20-5-9-23(10-6-20)21-14-17-11-18(15-21)13-19(12-17)16-21;/h5-6,9-10,17-19H,1-4,7-8,11-16H2;1H/q+1;/p-1
InChIKeyWVBMJPPQLDQDLW-UHFFFAOYSA-M
MW346.95 g/mol
LogP1.28
Rot. Bonds2

About 1-[1-(1-adamantyl)pyridin-1-ium-4-yl]azepane chloride

1-[1-(1-adamantyl)pyridin-1-ium-4-yl]azepane chloride (PubChem CID 153327154) has the molecular formula C21H31ClN2 and a molecular weight of 346.95 g/mol. Its IUPAC name is 1-[1-(1-adamantyl)pyridin-1-ium-4-yl]azepane chloride.

Molecular Properties

Compound Name1-[1-(1-adamantyl)pyridin-1-ium-4-yl]azepane chloride
PubChem CID153327154
Molecular FormulaC21H31ClN2
Molecular Weight346.95 g/mol
Exact Mass346.22
IUPAC Name1-[1-(1-adamantyl)pyridin-1-ium-4-yl]azepane chloride
SMILES[Cl-].c1c[n+](C23CC4CC(CC(C4)C2)C3)ccc1N1CCCCCC1
InChIInChI=1S/C21H31N2.ClH/c1-2-4-8-22(7-3-1)20-5-9-23(10-6-20)21-14-17-11-18(15-21)13-19(12-17)16-21;/h5-6,9-10,17-19H,1-4,7-8,11-16H2;1H/q+1;/p-1
InChIKeyWVBMJPPQLDQDLW-UHFFFAOYSA-M
XLogP1.28
TPSA7.12 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.95
LogP ≤ 51.28
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-(1-adamantyl)pyridin-1-ium-4-yl]azepane chloride?
The IUPAC name of 1-[1-(1-adamantyl)pyridin-1-ium-4-yl]azepane chloride (CID 153327154) is 1-[1-(1-adamantyl)pyridin-1-ium-4-yl]azepane chloride.
What is the SMILES notation for 1-[1-(1-adamantyl)pyridin-1-ium-4-yl]azepane chloride?
The canonical SMILES for 1-[1-(1-adamantyl)pyridin-1-ium-4-yl]azepane chloride is [Cl-].c1c[n+](C23CC4CC(CC(C4)C2)C3)ccc1N1CCCCCC1.
What is the InChIKey of 1-[1-(1-adamantyl)pyridin-1-ium-4-yl]azepane chloride?
The InChIKey is WVBMJPPQLDQDLW-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H31N2.ClH/c1-2-4-8-22(7-3-1)20-5-9-23(10-6-20)21-14-17-11-18(15-21)13-19(12-17)16-21;/h5-6,9-10,17-19H,1-4,7-8,11-16H2;1H/q+1;/p-1.
What are the key properties of 1-[1-(1-adamantyl)pyridin-1-ium-4-yl]azepane chloride?
1-[1-(1-adamantyl)pyridin-1-ium-4-yl]azepane chloride has a molecular weight of 346.95 g/mol, XLogP of 1.28, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(1-adamantyl)pyridin-1-ium-4-yl]azepane chloride is sourced from PubChem (CID 153327154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).