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

C17H33BrN2 — CID 141365284

IUPAC5-octyl-2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-5-ium bromide
SMILESCCCCCCCC[N+]12CCCCCC1=NCCC2.[Br-]
InChIInChI=1S/C17H33N2.BrH/c1-2-3-4-5-6-9-14-19-15-10-7-8-12-17(19)18-13-11-16-19;/h2-16H2,1H3;1H/q+1;/p-1
InChIKeyUXJIPEHXSSIWNH-UHFFFAOYSA-M
MW345.37 g/mol
LogP1.54
Rot. Bonds7

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

5-octyl-2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-5-ium bromide (PubChem CID 141365284) has the molecular formula C17H33BrN2 and a molecular weight of 345.37 g/mol. Its IUPAC name is 5-octyl-2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-5-ium bromide.

Molecular Properties

Compound Name5-octyl-2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-5-ium bromide
PubChem CID141365284
Molecular FormulaC17H33BrN2
Molecular Weight345.37 g/mol
Exact Mass344.18
IUPAC Name5-octyl-2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-5-ium bromide
SMILESCCCCCCCC[N+]12CCCCCC1=NCCC2.[Br-]
InChIInChI=1S/C17H33N2.BrH/c1-2-3-4-5-6-9-14-19-15-10-7-8-12-17(19)18-13-11-16-19;/h2-16H2,1H3;1H/q+1;/p-1
InChIKeyUXJIPEHXSSIWNH-UHFFFAOYSA-M
XLogP1.54
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.37
LogP ≤ 51.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-octyl-2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-5-ium bromide?
The IUPAC name of 5-octyl-2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-5-ium bromide (CID 141365284) is 5-octyl-2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-5-ium bromide.
What is the SMILES notation for 5-octyl-2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-5-ium bromide?
The canonical SMILES for 5-octyl-2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-5-ium bromide is CCCCCCCC[N+]12CCCCCC1=NCCC2.[Br-].
What is the InChIKey of 5-octyl-2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-5-ium bromide?
The InChIKey is UXJIPEHXSSIWNH-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H33N2.BrH/c1-2-3-4-5-6-9-14-19-15-10-7-8-12-17(19)18-13-11-16-19;/h2-16H2,1H3;1H/q+1;/p-1.
What are the key properties of 5-octyl-2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-5-ium bromide?
5-octyl-2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-5-ium bromide has a molecular weight of 345.37 g/mol, XLogP of 1.54, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-octyl-2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-5-ium bromide is sourced from PubChem (CID 141365284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).