7-chloro-N,N-dimethyl-4-oxido-5-phenyl-3H-1,4-benzodiazepin-4-ium-2-amine

C17H16ClN3O — CID 19404

IUPAC7-chloro-N,N-dimethyl-4-oxido-5-phenyl-3H-1,4-benzodiazepin-4-ium-2-amine
SMILESCN(C)C1=Nc2ccc(Cl)cc2C(c2ccccc2)=[N+]([O-])C1
InChIInChI=1S/C17H16ClN3O/c1-20(2)16-11-21(22)17(12-6-4-3-5-7-12)14-10-13(18)8-9-15(14)19-16/h3-10H,11H2,1-2H3
InChIKeyDQZUAVXXQQOPOW-UHFFFAOYSA-N
MW313.79 g/mol
LogP3.29
Rot. Bonds1

About 7-chloro-N,N-dimethyl-4-oxido-5-phenyl-3H-1,4-benzodiazepin-4-ium-2-amine

7-chloro-N,N-dimethyl-4-oxido-5-phenyl-3H-1,4-benzodiazepin-4-ium-2-amine (PubChem CID 19404) has the molecular formula C17H16ClN3O and a molecular weight of 313.79 g/mol. Its IUPAC name is 7-chloro-N,N-dimethyl-4-oxido-5-phenyl-3H-1,4-benzodiazepin-4-ium-2-amine.

Molecular Properties

Compound Name7-chloro-N,N-dimethyl-4-oxido-5-phenyl-3H-1,4-benzodiazepin-4-ium-2-amine
PubChem CID19404
Molecular FormulaC17H16ClN3O
Molecular Weight313.79 g/mol
Exact Mass313.10
IUPAC Name7-chloro-N,N-dimethyl-4-oxido-5-phenyl-3H-1,4-benzodiazepin-4-ium-2-amine
SMILESCN(C)C1=Nc2ccc(Cl)cc2C(c2ccccc2)=[N+]([O-])C1
InChIInChI=1S/C17H16ClN3O/c1-20(2)16-11-21(22)17(12-6-4-3-5-7-12)14-10-13(18)8-9-15(14)19-16/h3-10H,11H2,1-2H3
InChIKeyDQZUAVXXQQOPOW-UHFFFAOYSA-N
XLogP3.29
TPSA41.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.79
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 7-chloro-N,N-dimethyl-4-oxido-5-phenyl-3H-1,4-benzodiazepin-4-ium-2-amine?
The IUPAC name of 7-chloro-N,N-dimethyl-4-oxido-5-phenyl-3H-1,4-benzodiazepin-4-ium-2-amine (CID 19404) is 7-chloro-N,N-dimethyl-4-oxido-5-phenyl-3H-1,4-benzodiazepin-4-ium-2-amine.
What is the SMILES notation for 7-chloro-N,N-dimethyl-4-oxido-5-phenyl-3H-1,4-benzodiazepin-4-ium-2-amine?
The canonical SMILES for 7-chloro-N,N-dimethyl-4-oxido-5-phenyl-3H-1,4-benzodiazepin-4-ium-2-amine is CN(C)C1=Nc2ccc(Cl)cc2C(c2ccccc2)=[N+]([O-])C1.
What is the InChIKey of 7-chloro-N,N-dimethyl-4-oxido-5-phenyl-3H-1,4-benzodiazepin-4-ium-2-amine?
The InChIKey is DQZUAVXXQQOPOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClN3O/c1-20(2)16-11-21(22)17(12-6-4-3-5-7-12)14-10-13(18)8-9-15(14)19-16/h3-10H,11H2,1-2H3.
What are the key properties of 7-chloro-N,N-dimethyl-4-oxido-5-phenyl-3H-1,4-benzodiazepin-4-ium-2-amine?
7-chloro-N,N-dimethyl-4-oxido-5-phenyl-3H-1,4-benzodiazepin-4-ium-2-amine has a molecular weight of 313.79 g/mol, XLogP of 3.29, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-N,N-dimethyl-4-oxido-5-phenyl-3H-1,4-benzodiazepin-4-ium-2-amine is sourced from PubChem (CID 19404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).