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

C17H33N2+ — CID 89448985

IUPAC1-(2-ethylhexyl)-2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-5-ium
SMILESCCCCC(CC)CN1CCC[N+]2=C1CCCCC2
InChIInChI=1S/C17H33N2/c1-3-5-10-16(4-2)15-19-14-9-13-18-12-8-6-7-11-17(18)19/h16H,3-15H2,1-2H3/q+1
InChIKeyIRRZRYZEHKBSDP-UHFFFAOYSA-N
MW265.46 g/mol
LogP3.89
Rot. Bonds6

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

1-(2-ethylhexyl)-2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-5-ium (PubChem CID 89448985) has the molecular formula C17H33N2+ and a molecular weight of 265.46 g/mol. Its IUPAC name is 1-(2-ethylhexyl)-2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-5-ium.

Molecular Properties

Compound Name1-(2-ethylhexyl)-2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-5-ium
PubChem CID89448985
Molecular FormulaC17H33N2+
Molecular Weight265.46 g/mol
Exact Mass265.26
IUPAC Name1-(2-ethylhexyl)-2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-5-ium
SMILESCCCCC(CC)CN1CCC[N+]2=C1CCCCC2
InChIInChI=1S/C17H33N2/c1-3-5-10-16(4-2)15-19-14-9-13-18-12-8-6-7-11-17(18)19/h16H,3-15H2,1-2H3/q+1
InChIKeyIRRZRYZEHKBSDP-UHFFFAOYSA-N
XLogP3.89
TPSA6.25 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.46
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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

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Related Compounds

1-(2-ethylhexyl)azepan-2-one
CID 15001204
1-(2-ethylhexyl)imidazolidin-2-one
CID 107819225
2-(2-ethylhexyl)-4,5,6,7-tetrahydroisoindole-1,3-diol
CID 90949798
(NZ)-N-[1-(2-ethylhexyl)-3,4-dihydro-2H-1-benzazepin-5-ylidene]hydroxylamine
CID 114337326
3-amino-1-(2-ethylhexyl)azetidin-2-one
CID 107819375
1-(2-ethylhexyl)-2-methylpiperidin-4-one
CID 107815386
3-(2-ethylhexyl)imidazolidin-4-one
CID 107819301
2-methyl-1-undecyl-2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-5-ium
CID 123387884
1-(2-ethylhexyl)-3-propan-2-ylpiperazine-2,5-dione
CID 64880912
2-ethyl-N-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)hexan-1-amine
CID 107820060
1-(2-ethylhexyl)-6-oxopiperidine-3-carboxylic acid
CID 62216405
4-bromo-1-(2-ethylhexyl)piperidine
CID 80678889

Frequently Asked Questions

What is the IUPAC name of 1-(2-ethylhexyl)-2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-5-ium?
The IUPAC name of 1-(2-ethylhexyl)-2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-5-ium (CID 89448985) is 1-(2-ethylhexyl)-2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-5-ium.
What is the SMILES notation for 1-(2-ethylhexyl)-2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-5-ium?
The canonical SMILES for 1-(2-ethylhexyl)-2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-5-ium is CCCCC(CC)CN1CCC[N+]2=C1CCCCC2.
What is the InChIKey of 1-(2-ethylhexyl)-2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-5-ium?
The InChIKey is IRRZRYZEHKBSDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H33N2/c1-3-5-10-16(4-2)15-19-14-9-13-18-12-8-6-7-11-17(18)19/h16H,3-15H2,1-2H3/q+1.
What are the key properties of 1-(2-ethylhexyl)-2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-5-ium?
1-(2-ethylhexyl)-2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-5-ium has a molecular weight of 265.46 g/mol, XLogP of 3.89, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethylhexyl)-2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-5-ium is sourced from PubChem (CID 89448985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).