1-[(E)-but-2-enyl]-2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-5-ium

C13H23N2+ — CID 66808279

IUPAC1-[(E)-but-2-enyl]-2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-5-ium
SMILESC/C=C/CN1CCC[N+]2=C1CCCCC2
InChIInChI=1S/C13H23N2/c1-2-3-9-14-11-7-12-15-10-6-4-5-8-13(14)15/h2-3H,4-12H2,1H3/q+1/b3-2+
InChIKeyGDZZBVHEBYPQOQ-NSCUHMNNSA-N
MW207.34 g/mol
LogP2.25
Rot. Bonds2

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

1-[(E)-but-2-enyl]-2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-5-ium (PubChem CID 66808279) has the molecular formula C13H23N2+ and a molecular weight of 207.34 g/mol. Its IUPAC name is 1-[(E)-but-2-enyl]-2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-5-ium.

Molecular Properties

Compound Name1-[(E)-but-2-enyl]-2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-5-ium
PubChem CID66808279
Molecular FormulaC13H23N2+
Molecular Weight207.34 g/mol
Exact Mass207.19
IUPAC Name1-[(E)-but-2-enyl]-2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-5-ium
SMILESC/C=C/CN1CCC[N+]2=C1CCCCC2
InChIInChI=1S/C13H23N2/c1-2-3-9-14-11-7-12-15-10-6-4-5-8-13(14)15/h2-3H,4-12H2,1H3/q+1/b3-2+
InChIKeyGDZZBVHEBYPQOQ-NSCUHMNNSA-N
XLogP2.25
TPSA6.25 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.34
LogP ≤ 52.25
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-[(E)-but-2-enyl]-2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-5-ium?
The IUPAC name of 1-[(E)-but-2-enyl]-2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-5-ium (CID 66808279) is 1-[(E)-but-2-enyl]-2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-5-ium.
What is the SMILES notation for 1-[(E)-but-2-enyl]-2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-5-ium?
The canonical SMILES for 1-[(E)-but-2-enyl]-2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-5-ium is C/C=C/CN1CCC[N+]2=C1CCCCC2.
What is the InChIKey of 1-[(E)-but-2-enyl]-2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-5-ium?
The InChIKey is GDZZBVHEBYPQOQ-NSCUHMNNSA-N. The full InChI is InChI=1S/C13H23N2/c1-2-3-9-14-11-7-12-15-10-6-4-5-8-13(14)15/h2-3H,4-12H2,1H3/q+1/b3-2+.
What are the key properties of 1-[(E)-but-2-enyl]-2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-5-ium?
1-[(E)-but-2-enyl]-2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-5-ium has a molecular weight of 207.34 g/mol, XLogP of 2.25, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-but-2-enyl]-2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-5-ium is sourced from PubChem (CID 66808279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).