5-ethyl-2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-5-ium

C11H21N2+ — CID 11739001

IUPAC5-ethyl-2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-5-ium
SMILESCC[N+]12CCCCCC1=NCCC2
InChIInChI=1S/C11H21N2/c1-2-13-9-5-3-4-7-11(13)12-8-6-10-13/h2-10H2,1H3/q+1
InChIKeyFBIVBEWZDWUECO-UHFFFAOYSA-N
MW181.30 g/mol
LogP2.20
Rot. Bonds1

About 5-ethyl-2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-5-ium

5-ethyl-2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-5-ium (PubChem CID 11739001) has the molecular formula C11H21N2+ and a molecular weight of 181.30 g/mol. Its IUPAC name is 5-ethyl-2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-5-ium.

Molecular Properties

Compound Name5-ethyl-2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-5-ium
PubChem CID11739001
Molecular FormulaC11H21N2+
Molecular Weight181.30 g/mol
Exact Mass181.17
IUPAC Name5-ethyl-2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-5-ium
SMILESCC[N+]12CCCCCC1=NCCC2
InChIInChI=1S/C11H21N2/c1-2-13-9-5-3-4-7-11(13)12-8-6-10-13/h2-10H2,1H3/q+1
InChIKeyFBIVBEWZDWUECO-UHFFFAOYSA-N
XLogP2.20
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.30
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze 5-ethyl-2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-5-ium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-ethyl-2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-5-ium?
The IUPAC name of 5-ethyl-2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-5-ium (CID 11739001) is 5-ethyl-2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-5-ium.
What is the SMILES notation for 5-ethyl-2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-5-ium?
The canonical SMILES for 5-ethyl-2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-5-ium is CC[N+]12CCCCCC1=NCCC2.
What is the InChIKey of 5-ethyl-2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-5-ium?
The InChIKey is FBIVBEWZDWUECO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21N2/c1-2-13-9-5-3-4-7-11(13)12-8-6-10-13/h2-10H2,1H3/q+1.
What are the key properties of 5-ethyl-2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-5-ium?
5-ethyl-2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-5-ium has a molecular weight of 181.30 g/mol, XLogP of 2.20, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-5-ium is sourced from PubChem (CID 11739001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).