1,2,3,4,6,7,8,9,10,11-decahydropyrimido[1,2-a]azocin-5-ium

C10H19N2+ — CID 139225765

IUPAC1,2,3,4,6,7,8,9,10,11-decahydropyrimido[1,2-a]azocin-5-ium
SMILESC1CCC[N+]2=C(CC1)NCCC2
InChIInChI=1S/C10H18N2/c1-2-4-8-12-9-5-7-11-10(12)6-3-1/h1-9H2/p+1
InChIKeyBIUZELMZLLZWOS-UHFFFAOYSA-O
MW167.28 g/mol
LogP1.35
Rot. Bonds

About 1,2,3,4,6,7,8,9,10,11-decahydropyrimido[1,2-a]azocin-5-ium

1,2,3,4,6,7,8,9,10,11-decahydropyrimido[1,2-a]azocin-5-ium (PubChem CID 139225765) has the molecular formula C10H19N2+ and a molecular weight of 167.28 g/mol. Its IUPAC name is 1,2,3,4,6,7,8,9,10,11-decahydropyrimido[1,2-a]azocin-5-ium.

Molecular Properties

Compound Name1,2,3,4,6,7,8,9,10,11-decahydropyrimido[1,2-a]azocin-5-ium
PubChem CID139225765
Molecular FormulaC10H19N2+
Molecular Weight167.28 g/mol
Exact Mass167.15
IUPAC Name1,2,3,4,6,7,8,9,10,11-decahydropyrimido[1,2-a]azocin-5-ium
SMILESC1CCC[N+]2=C(CC1)NCCC2
InChIInChI=1S/C10H18N2/c1-2-4-8-12-9-5-7-11-10(12)6-3-1/h1-9H2/p+1
InChIKeyBIUZELMZLLZWOS-UHFFFAOYSA-O
XLogP1.35
TPSA15.04 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.28
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,2,3,4,6,7,8,9,10,11-decahydropyrimido[1,2-a]azocin-5-ium?
The IUPAC name of 1,2,3,4,6,7,8,9,10,11-decahydropyrimido[1,2-a]azocin-5-ium (CID 139225765) is 1,2,3,4,6,7,8,9,10,11-decahydropyrimido[1,2-a]azocin-5-ium.
What is the SMILES notation for 1,2,3,4,6,7,8,9,10,11-decahydropyrimido[1,2-a]azocin-5-ium?
The canonical SMILES for 1,2,3,4,6,7,8,9,10,11-decahydropyrimido[1,2-a]azocin-5-ium is C1CCC[N+]2=C(CC1)NCCC2.
What is the InChIKey of 1,2,3,4,6,7,8,9,10,11-decahydropyrimido[1,2-a]azocin-5-ium?
The InChIKey is BIUZELMZLLZWOS-UHFFFAOYSA-O. The full InChI is InChI=1S/C10H18N2/c1-2-4-8-12-9-5-7-11-10(12)6-3-1/h1-9H2/p+1.
What are the key properties of 1,2,3,4,6,7,8,9,10,11-decahydropyrimido[1,2-a]azocin-5-ium?
1,2,3,4,6,7,8,9,10,11-decahydropyrimido[1,2-a]azocin-5-ium has a molecular weight of 167.28 g/mol, XLogP of 1.35, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,4,6,7,8,9,10,11-decahydropyrimido[1,2-a]azocin-5-ium is sourced from PubChem (CID 139225765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).