2,4-dimethyl-1H-1,5-benzodiazepin-5-ium;chloride;dihydrate

C11H17ClN2O2 — CID 2834449

IUPAC2,4-dimethyl-1H-1,5-benzodiazepin-5-ium;chloride;dihydrate
SMILESCC1=CC(C)=[NH+]c2ccccc2N1.O.O.[Cl-]
InChIInChI=1S/C11H12N2.ClH.2H2O/c1-8-7-9(2)13-11-6-4-3-5-10(11)12-8;;;/h3-7,12H,1-2H3;1H;2*1H2
InChIKeyPAJWKOQVIOZVRO-UHFFFAOYSA-N
MW244.72 g/mol
LogP-3.46
Rot. Bonds

About 2,4-dimethyl-1H-1,5-benzodiazepin-5-ium;chloride;dihydrate

2,4-dimethyl-1H-1,5-benzodiazepin-5-ium;chloride;dihydrate (PubChem CID 2834449) has the molecular formula C11H17ClN2O2 and a molecular weight of 244.72 g/mol. Its IUPAC name is 2,4-dimethyl-1H-1,5-benzodiazepin-5-ium;chloride;dihydrate.

Molecular Properties

Compound Name2,4-dimethyl-1H-1,5-benzodiazepin-5-ium;chloride;dihydrate
PubChem CID2834449
Molecular FormulaC11H17ClN2O2
Molecular Weight244.72 g/mol
Exact Mass244.10
IUPAC Name2,4-dimethyl-1H-1,5-benzodiazepin-5-ium;chloride;dihydrate
SMILESCC1=CC(C)=[NH+]c2ccccc2N1.O.O.[Cl-]
InChIInChI=1S/C11H12N2.ClH.2H2O/c1-8-7-9(2)13-11-6-4-3-5-10(11)12-8;;;/h3-7,12H,1-2H3;1H;2*1H2
InChIKeyPAJWKOQVIOZVRO-UHFFFAOYSA-N
XLogP-3.46
TPSA89.00 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.72
LogP ≤ 5-3.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2,4-dimethyl-1H-1,5-benzodiazepin-5-ium;chloride;dihydrate?
The IUPAC name of 2,4-dimethyl-1H-1,5-benzodiazepin-5-ium;chloride;dihydrate (CID 2834449) is 2,4-dimethyl-1H-1,5-benzodiazepin-5-ium;chloride;dihydrate.
What is the SMILES notation for 2,4-dimethyl-1H-1,5-benzodiazepin-5-ium;chloride;dihydrate?
The canonical SMILES for 2,4-dimethyl-1H-1,5-benzodiazepin-5-ium;chloride;dihydrate is CC1=CC(C)=[NH+]c2ccccc2N1.O.O.[Cl-].
What is the InChIKey of 2,4-dimethyl-1H-1,5-benzodiazepin-5-ium;chloride;dihydrate?
The InChIKey is PAJWKOQVIOZVRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2.ClH.2H2O/c1-8-7-9(2)13-11-6-4-3-5-10(11)12-8;;;/h3-7,12H,1-2H3;1H;2*1H2.
What are the key properties of 2,4-dimethyl-1H-1,5-benzodiazepin-5-ium;chloride;dihydrate?
2,4-dimethyl-1H-1,5-benzodiazepin-5-ium;chloride;dihydrate has a molecular weight of 244.72 g/mol, XLogP of -3.46, 0 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethyl-1H-1,5-benzodiazepin-5-ium;chloride;dihydrate is sourced from PubChem (CID 2834449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).