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

C11H21N2+ — CID 11232773

IUPAC1-ethyl-2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-5-ium
SMILESCCN1CCC[N+]2=C1CCCCC2
InChIInChI=1S/C11H21N2/c1-2-12-9-6-10-13-8-5-3-4-7-11(12)13/h2-10H2,1H3/q+1
InChIKeyKWDKJEMGHKQQDH-UHFFFAOYSA-N
MW181.30 g/mol
LogP1.70
Rot. Bonds1

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

1-ethyl-2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-5-ium (PubChem CID 11232773) has the molecular formula C11H21N2+ and a molecular weight of 181.30 g/mol. Its IUPAC name is 1-ethyl-2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-5-ium.

Molecular Properties

Compound Name1-ethyl-2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-5-ium
PubChem CID11232773
Molecular FormulaC11H21N2+
Molecular Weight181.30 g/mol
Exact Mass181.17
IUPAC Name1-ethyl-2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-5-ium
SMILESCCN1CCC[N+]2=C1CCCCC2
InChIInChI=1S/C11H21N2/c1-2-12-9-6-10-13-8-5-3-4-7-11(12)13/h2-10H2,1H3/q+1
InChIKeyKWDKJEMGHKQQDH-UHFFFAOYSA-N
XLogP1.70
TPSA6.25 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 ≤ 51.70
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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Related Compounds

1,8-Diazabicyclo(5.4.0)undec-7-ene
CID 81184
1,8-Diazabicyclo[5.4.0]-7-undecene Hydrogen Tribromide
CID 56593867
Pyrimidine, 1-butyl-1,4,5,6-tetrahydro-2-undecyl-
CID 220523
3',4,4',5,5',6,6',7-octahydro-1(3H),7'-bi-2H-azepine
CID 238102
N,N-dimethyl-3,4,5,6-tetrahydro-2H-azepin-7-amine
CID 12345484
3,4,6,7,8,9,10,11-octahydro-2H-pyrimido[1,2-a]azocine
CID 12713370
2,3,4,6,7,8,9,10-octahydro-1H-pyrimido[1,2-a]azepin-5-ium
CID 3300326
1-Methyl-2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-1-ium
CID 12713375
6-Methyl-2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepine
CID 13775860
1-Hexyl-1,4,5,6-tetrahydropyrimidine
CID 21613611
1-Ethyl-1,8-diazabicyclo [5.4.0]undec-7-enium chloride
CID 132275718
1-Octyl-1,8-diazabicyclo(5,4,0)undec-7-enium bromide
CID 141365284

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-5-ium?
The IUPAC name of 1-ethyl-2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-5-ium (CID 11232773) is 1-ethyl-2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-5-ium.
What is the SMILES notation for 1-ethyl-2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-5-ium?
The canonical SMILES for 1-ethyl-2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-5-ium is CCN1CCC[N+]2=C1CCCCC2.
What is the InChIKey of 1-ethyl-2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-5-ium?
The InChIKey is KWDKJEMGHKQQDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21N2/c1-2-12-9-6-10-13-8-5-3-4-7-11(12)13/h2-10H2,1H3/q+1.
What are the key properties of 1-ethyl-2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-5-ium?
1-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 1.70, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-5-ium is sourced from PubChem (CID 11232773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).