2-(hydroxymethyl)benzoate;2,3,4,6,7,8,9,10-octahydro-1H-pyrimido[1,2-a]azepin-5-ium

C17H24N2O3 — CID 161258734

IUPAC2-(hydroxymethyl)benzoate;2,3,4,6,7,8,9,10-octahydro-1H-pyrimido[1,2-a]azepin-5-ium
SMILESC1CCC2=[N+](CC1)CCCN2.O=C([O-])c1ccccc1CO
InChIInChI=1S/C9H16N2.C8H8O3/c1-2-5-9-10-6-4-8-11(9)7-3-1;9-5-6-3-1-2-4-7(6)8(10)11/h1-8H2;1-4,9H,5H2,(H,10,11)
InChIKeyVCGSXQSWRXUFBI-UHFFFAOYSA-N
MW304.39 g/mol
LogP0.51
Rot. Bonds2

About 2-(hydroxymethyl)benzoate;2,3,4,6,7,8,9,10-octahydro-1H-pyrimido[1,2-a]azepin-5-ium

2-(hydroxymethyl)benzoate;2,3,4,6,7,8,9,10-octahydro-1H-pyrimido[1,2-a]azepin-5-ium (PubChem CID 161258734) has the molecular formula C17H24N2O3 and a molecular weight of 304.39 g/mol. Its IUPAC name is 2-(hydroxymethyl)benzoate;2,3,4,6,7,8,9,10-octahydro-1H-pyrimido[1,2-a]azepin-5-ium.

Molecular Properties

Compound Name2-(hydroxymethyl)benzoate;2,3,4,6,7,8,9,10-octahydro-1H-pyrimido[1,2-a]azepin-5-ium
PubChem CID161258734
Molecular FormulaC17H24N2O3
Molecular Weight304.39 g/mol
Exact Mass304.18
IUPAC Name2-(hydroxymethyl)benzoate;2,3,4,6,7,8,9,10-octahydro-1H-pyrimido[1,2-a]azepin-5-ium
SMILESC1CCC2=[N+](CC1)CCCN2.O=C([O-])c1ccccc1CO
InChIInChI=1S/C9H16N2.C8H8O3/c1-2-5-9-10-6-4-8-11(9)7-3-1;9-5-6-3-1-2-4-7(6)8(10)11/h1-8H2;1-4,9H,5H2,(H,10,11)
InChIKeyVCGSXQSWRXUFBI-UHFFFAOYSA-N
XLogP0.51
TPSA75.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.39
LogP ≤ 50.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 2-(hydroxymethyl)benzoate;2,3,4,6,7,8,9,10-octahydro-1H-pyrimido[1,2-a]azepin-5-ium?
The IUPAC name of 2-(hydroxymethyl)benzoate;2,3,4,6,7,8,9,10-octahydro-1H-pyrimido[1,2-a]azepin-5-ium (CID 161258734) is 2-(hydroxymethyl)benzoate;2,3,4,6,7,8,9,10-octahydro-1H-pyrimido[1,2-a]azepin-5-ium.
What is the SMILES notation for 2-(hydroxymethyl)benzoate;2,3,4,6,7,8,9,10-octahydro-1H-pyrimido[1,2-a]azepin-5-ium?
The canonical SMILES for 2-(hydroxymethyl)benzoate;2,3,4,6,7,8,9,10-octahydro-1H-pyrimido[1,2-a]azepin-5-ium is C1CCC2=[N+](CC1)CCCN2.O=C([O-])c1ccccc1CO.
What is the InChIKey of 2-(hydroxymethyl)benzoate;2,3,4,6,7,8,9,10-octahydro-1H-pyrimido[1,2-a]azepin-5-ium?
The InChIKey is VCGSXQSWRXUFBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2.C8H8O3/c1-2-5-9-10-6-4-8-11(9)7-3-1;9-5-6-3-1-2-4-7(6)8(10)11/h1-8H2;1-4,9H,5H2,(H,10,11).
What are the key properties of 2-(hydroxymethyl)benzoate;2,3,4,6,7,8,9,10-octahydro-1H-pyrimido[1,2-a]azepin-5-ium?
2-(hydroxymethyl)benzoate;2,3,4,6,7,8,9,10-octahydro-1H-pyrimido[1,2-a]azepin-5-ium has a molecular weight of 304.39 g/mol, XLogP of 0.51, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hydroxymethyl)benzoate;2,3,4,6,7,8,9,10-octahydro-1H-pyrimido[1,2-a]azepin-5-ium is sourced from PubChem (CID 161258734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).