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

C13H23N2+ — CID 66808280

IUPAC1-but-2-enyl-2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-5-ium
SMILESCC=CCN1CCC[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
InChIKeyGDZZBVHEBYPQOQ-UHFFFAOYSA-N
MW207.34 g/mol
LogP2.25
Rot. Bonds2

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

1-but-2-enyl-2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-5-ium (PubChem CID 66808280) has the molecular formula C13H23N2+ and a molecular weight of 207.34 g/mol. Its IUPAC name is 1-but-2-enyl-2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-5-ium.

Molecular Properties

Compound Name1-but-2-enyl-2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-5-ium
PubChem CID66808280
Molecular FormulaC13H23N2+
Molecular Weight207.34 g/mol
Exact Mass207.19
IUPAC Name1-but-2-enyl-2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-5-ium
SMILESCC=CCN1CCC[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
InChIKeyGDZZBVHEBYPQOQ-UHFFFAOYSA-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'}

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

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Launch Full Analysis

Related Compounds

1-[(E)-but-2-enyl]-2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-5-ium
CID 66808279
1-Methyl-4,6,7,8,9,10-hexahydropyrimido[1,2-a]azepin-5-ium
CID 68421203
1-Prop-2-enyl-2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-5-ium
CID 69163823
N,N-bis(prop-2-enyl)-2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-10-amine
CID 70163344
1-Methyl-2,6,7,8,9,10-hexahydropyrimido[1,2-a]azepin-1-ium
CID 118535998
1-[(2E,4Z)-2-methylhepta-2,4,6-trienyl]-2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-5-ium
CID 137484214
1-methyl-2-pent-4-enyl-5,6-dihydro-4H-pyrimidine
CID 145436950
2-ethyl-3-pentyl-4H-pyrimidine
CID 173022705

Frequently Asked Questions

What is the IUPAC name of 1-but-2-enyl-2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-5-ium?
The IUPAC name of 1-but-2-enyl-2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-5-ium (CID 66808280) is 1-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-but-2-enyl-2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-5-ium?
The canonical SMILES for 1-but-2-enyl-2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-5-ium is CC=CCN1CCC[N+]2=C1CCCCC2.
What is the InChIKey of 1-but-2-enyl-2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-5-ium?
The InChIKey is GDZZBVHEBYPQOQ-UHFFFAOYSA-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.
What are the key properties of 1-but-2-enyl-2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-5-ium?
1-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-but-2-enyl-2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-5-ium is sourced from PubChem (CID 66808280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).