3,4,5,6,7,8,9,10-octahydro-2H-pyrimido[1,2-a]azepin-5-ium chloride

C9H17ClN2 — CID 67667269

IUPAC3,4,5,6,7,8,9,10-octahydro-2H-pyrimido[1,2-a]azepin-5-ium chloride
SMILESC1CCC2=NCCC[NH+]2CC1.[Cl-]
InChIInChI=1S/C9H16N2.ClH/c1-2-5-9-10-6-4-8-11(9)7-3-1;/h1-8H2;1H
InChIKeyPDCVWAHVROSMJO-UHFFFAOYSA-N
MW188.70 g/mol
LogP-2.75
Rot. Bonds

About 3,4,5,6,7,8,9,10-octahydro-2H-pyrimido[1,2-a]azepin-5-ium chloride

3,4,5,6,7,8,9,10-octahydro-2H-pyrimido[1,2-a]azepin-5-ium chloride (PubChem CID 67667269) has the molecular formula C9H17ClN2 and a molecular weight of 188.70 g/mol. Its IUPAC name is 3,4,5,6,7,8,9,10-octahydro-2H-pyrimido[1,2-a]azepin-5-ium chloride.

Molecular Properties

Compound Name3,4,5,6,7,8,9,10-octahydro-2H-pyrimido[1,2-a]azepin-5-ium chloride
PubChem CID67667269
Molecular FormulaC9H17ClN2
Molecular Weight188.70 g/mol
Exact Mass188.11
IUPAC Name3,4,5,6,7,8,9,10-octahydro-2H-pyrimido[1,2-a]azepin-5-ium chloride
SMILESC1CCC2=NCCC[NH+]2CC1.[Cl-]
InChIInChI=1S/C9H16N2.ClH/c1-2-5-9-10-6-4-8-11(9)7-3-1;/h1-8H2;1H
InChIKeyPDCVWAHVROSMJO-UHFFFAOYSA-N
XLogP-2.75
TPSA16.80 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.70
LogP ≤ 5-2.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3,4,5,6,7,8,9,10-octahydro-2H-pyrimido[1,2-a]azepin-5-ium chloride?
The IUPAC name of 3,4,5,6,7,8,9,10-octahydro-2H-pyrimido[1,2-a]azepin-5-ium chloride (CID 67667269) is 3,4,5,6,7,8,9,10-octahydro-2H-pyrimido[1,2-a]azepin-5-ium chloride.
What is the SMILES notation for 3,4,5,6,7,8,9,10-octahydro-2H-pyrimido[1,2-a]azepin-5-ium chloride?
The canonical SMILES for 3,4,5,6,7,8,9,10-octahydro-2H-pyrimido[1,2-a]azepin-5-ium chloride is C1CCC2=NCCC[NH+]2CC1.[Cl-].
What is the InChIKey of 3,4,5,6,7,8,9,10-octahydro-2H-pyrimido[1,2-a]azepin-5-ium chloride?
The InChIKey is PDCVWAHVROSMJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2.ClH/c1-2-5-9-10-6-4-8-11(9)7-3-1;/h1-8H2;1H.
What are the key properties of 3,4,5,6,7,8,9,10-octahydro-2H-pyrimido[1,2-a]azepin-5-ium chloride?
3,4,5,6,7,8,9,10-octahydro-2H-pyrimido[1,2-a]azepin-5-ium chloride has a molecular weight of 188.70 g/mol, XLogP of -2.75, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5,6,7,8,9,10-octahydro-2H-pyrimido[1,2-a]azepin-5-ium chloride is sourced from PubChem (CID 67667269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).