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

C21H41N2+ — CID 123387884

IUPAC2-methyl-1-undecyl-2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-5-ium
SMILESCCCCCCCCCCCN1C2=[N+](CCCCC2)CCC1C
InChIInChI=1S/C21H41N2/c1-3-4-5-6-7-8-9-10-14-18-23-20(2)16-19-22-17-13-11-12-15-21(22)23/h20H,3-19H2,1-2H3/q+1
InChIKeyPUHNWKLJKOBEOY-UHFFFAOYSA-N
MW321.57 g/mol
LogP5.60
Rot. Bonds10

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

2-methyl-1-undecyl-2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-5-ium (PubChem CID 123387884) has the molecular formula C21H41N2+ and a molecular weight of 321.57 g/mol. Its IUPAC name is 2-methyl-1-undecyl-2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-5-ium.

Molecular Properties

Compound Name2-methyl-1-undecyl-2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-5-ium
PubChem CID123387884
Molecular FormulaC21H41N2+
Molecular Weight321.57 g/mol
Exact Mass321.33
IUPAC Name2-methyl-1-undecyl-2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-5-ium
SMILESCCCCCCCCCCCN1C2=[N+](CCCCC2)CCC1C
InChIInChI=1S/C21H41N2/c1-3-4-5-6-7-8-9-10-14-18-23-20(2)16-19-22-17-13-11-12-15-21(22)23/h20H,3-19H2,1-2H3/q+1
InChIKeyPUHNWKLJKOBEOY-UHFFFAOYSA-N
XLogP5.60
TPSA6.25 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500321.57
LogP ≤ 55.60
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_1', 'substructure': 'N/A'}

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

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Related Compounds

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1-hexadecyl-2,3,4,5-tetramethyl-2H-imidazole
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CID 79539887
1-heptyl-2-methylaziridine
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2-methyl-1-pentylazepane
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CID 64886104

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-undecyl-2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-5-ium?
The IUPAC name of 2-methyl-1-undecyl-2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-5-ium (CID 123387884) is 2-methyl-1-undecyl-2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-5-ium.
What is the SMILES notation for 2-methyl-1-undecyl-2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-5-ium?
The canonical SMILES for 2-methyl-1-undecyl-2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-5-ium is CCCCCCCCCCCN1C2=[N+](CCCCC2)CCC1C.
What is the InChIKey of 2-methyl-1-undecyl-2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-5-ium?
The InChIKey is PUHNWKLJKOBEOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H41N2/c1-3-4-5-6-7-8-9-10-14-18-23-20(2)16-19-22-17-13-11-12-15-21(22)23/h20H,3-19H2,1-2H3/q+1.
What are the key properties of 2-methyl-1-undecyl-2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-5-ium?
2-methyl-1-undecyl-2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-5-ium has a molecular weight of 321.57 g/mol, XLogP of 5.60, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-undecyl-2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-5-ium is sourced from PubChem (CID 123387884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).