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

C12H21N2+ — CID 69163823

IUPAC1-prop-2-enyl-2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-5-ium
SMILESC=CCN1CCC[N+]2=C1CCCCC2
InChIInChI=1S/C12H21N2/c1-2-8-13-10-6-11-14-9-5-3-4-7-12(13)14/h2H,1,3-11H2/q+1
InChIKeyKWHCWLXMXSBUDU-UHFFFAOYSA-N
MW193.31 g/mol
LogP1.86
Rot. Bonds2

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

1-prop-2-enyl-2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-5-ium (PubChem CID 69163823) has the molecular formula C12H21N2+ and a molecular weight of 193.31 g/mol. Its IUPAC name is 1-prop-2-enyl-2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-5-ium.

Molecular Properties

Compound Name1-prop-2-enyl-2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-5-ium
PubChem CID69163823
Molecular FormulaC12H21N2+
Molecular Weight193.31 g/mol
Exact Mass193.17
IUPAC Name1-prop-2-enyl-2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-5-ium
SMILESC=CCN1CCC[N+]2=C1CCCCC2
InChIInChI=1S/C12H21N2/c1-2-8-13-10-6-11-14-9-5-3-4-7-12(13)14/h2H,1,3-11H2/q+1
InChIKeyKWHCWLXMXSBUDU-UHFFFAOYSA-N
XLogP1.86
TPSA6.25 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.31
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-prop-2-enyl-2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-5-ium?
The IUPAC name of 1-prop-2-enyl-2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-5-ium (CID 69163823) is 1-prop-2-enyl-2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-5-ium.
What is the SMILES notation for 1-prop-2-enyl-2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-5-ium?
The canonical SMILES for 1-prop-2-enyl-2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-5-ium is C=CCN1CCC[N+]2=C1CCCCC2.
What is the InChIKey of 1-prop-2-enyl-2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-5-ium?
The InChIKey is KWHCWLXMXSBUDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N2/c1-2-8-13-10-6-11-14-9-5-3-4-7-12(13)14/h2H,1,3-11H2/q+1.
What are the key properties of 1-prop-2-enyl-2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-5-ium?
1-prop-2-enyl-2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-5-ium has a molecular weight of 193.31 g/mol, XLogP of 1.86, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-prop-2-enyl-2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-5-ium is sourced from PubChem (CID 69163823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).