methyl 2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-5-ium-1-carboxylate;chloride;hydrate

C11H21ClN2O3 — CID 139061502

IUPACmethyl 2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-5-ium-1-carboxylate;chloride;hydrate
SMILESCOC(=O)N1CCC[N+]2=C1CCCCC2.O.[Cl-]
InChIInChI=1S/C11H19N2O2.ClH.H2O/c1-15-11(14)13-9-5-8-12-7-4-2-3-6-10(12)13;;/h2-9H2,1H3;1H;1H2/q+1;;/p-1
InChIKeyFSLKLKROBKJCQP-UHFFFAOYSA-M
MW264.75 g/mol
LogP-2.38
Rot. Bonds

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

methyl 2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-5-ium-1-carboxylate;chloride;hydrate (PubChem CID 139061502) has the molecular formula C11H21ClN2O3 and a molecular weight of 264.75 g/mol. Its IUPAC name is methyl 2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-5-ium-1-carboxylate;chloride;hydrate.

Molecular Properties

Compound Namemethyl 2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-5-ium-1-carboxylate;chloride;hydrate
PubChem CID139061502
Molecular FormulaC11H21ClN2O3
Molecular Weight264.75 g/mol
Exact Mass264.12
IUPAC Namemethyl 2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-5-ium-1-carboxylate;chloride;hydrate
SMILESCOC(=O)N1CCC[N+]2=C1CCCCC2.O.[Cl-]
InChIInChI=1S/C11H19N2O2.ClH.H2O/c1-15-11(14)13-9-5-8-12-7-4-2-3-6-10(12)13;;/h2-9H2,1H3;1H;1H2/q+1;;/p-1
InChIKeyFSLKLKROBKJCQP-UHFFFAOYSA-M
XLogP-2.38
TPSA64.05 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.75
LogP ≤ 5-2.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 methyl 2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-5-ium-1-carboxylate;chloride;hydrate?
The IUPAC name of methyl 2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-5-ium-1-carboxylate;chloride;hydrate (CID 139061502) is methyl 2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-5-ium-1-carboxylate;chloride;hydrate.
What is the SMILES notation for methyl 2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-5-ium-1-carboxylate;chloride;hydrate?
The canonical SMILES for methyl 2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-5-ium-1-carboxylate;chloride;hydrate is COC(=O)N1CCC[N+]2=C1CCCCC2.O.[Cl-].
What is the InChIKey of methyl 2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-5-ium-1-carboxylate;chloride;hydrate?
The InChIKey is FSLKLKROBKJCQP-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H19N2O2.ClH.H2O/c1-15-11(14)13-9-5-8-12-7-4-2-3-6-10(12)13;;/h2-9H2,1H3;1H;1H2/q+1;;/p-1.
What are the key properties of methyl 2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-5-ium-1-carboxylate;chloride;hydrate?
methyl 2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-5-ium-1-carboxylate;chloride;hydrate has a molecular weight of 264.75 g/mol, XLogP of -2.38, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-5-ium-1-carboxylate;chloride;hydrate is sourced from PubChem (CID 139061502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).