7-chloro-4,4-dimethyl-1,2,3,5-tetrahydro-1,4-benzodiazepin-4-ium

C11H16ClN2+ — CID 90674284

IUPAC7-chloro-4,4-dimethyl-1,2,3,5-tetrahydro-1,4-benzodiazepin-4-ium
SMILESC[N+]1(C)CCNc2ccc(Cl)cc2C1
InChIInChI=1S/C11H16ClN2/c1-14(2)6-5-13-11-4-3-10(12)7-9(11)8-14/h3-4,7,13H,5-6,8H2,1-2H3/q+1
InChIKeyQVPWIWLACWDIQJ-UHFFFAOYSA-N
MW211.72 g/mol
LogP2.34
Rot. Bonds

About 7-chloro-4,4-dimethyl-1,2,3,5-tetrahydro-1,4-benzodiazepin-4-ium

7-chloro-4,4-dimethyl-1,2,3,5-tetrahydro-1,4-benzodiazepin-4-ium (PubChem CID 90674284) has the molecular formula C11H16ClN2+ and a molecular weight of 211.72 g/mol. Its IUPAC name is 7-chloro-4,4-dimethyl-1,2,3,5-tetrahydro-1,4-benzodiazepin-4-ium.

Molecular Properties

Compound Name7-chloro-4,4-dimethyl-1,2,3,5-tetrahydro-1,4-benzodiazepin-4-ium
PubChem CID90674284
Molecular FormulaC11H16ClN2+
Molecular Weight211.72 g/mol
Exact Mass211.10
IUPAC Name7-chloro-4,4-dimethyl-1,2,3,5-tetrahydro-1,4-benzodiazepin-4-ium
SMILESC[N+]1(C)CCNc2ccc(Cl)cc2C1
InChIInChI=1S/C11H16ClN2/c1-14(2)6-5-13-11-4-3-10(12)7-9(11)8-14/h3-4,7,13H,5-6,8H2,1-2H3/q+1
InChIKeyQVPWIWLACWDIQJ-UHFFFAOYSA-N
XLogP2.34
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.72
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-4,4-dimethyl-1,2,3,5-tetrahydro-1,4-benzodiazepin-4-ium?
The IUPAC name of 7-chloro-4,4-dimethyl-1,2,3,5-tetrahydro-1,4-benzodiazepin-4-ium (CID 90674284) is 7-chloro-4,4-dimethyl-1,2,3,5-tetrahydro-1,4-benzodiazepin-4-ium.
What is the SMILES notation for 7-chloro-4,4-dimethyl-1,2,3,5-tetrahydro-1,4-benzodiazepin-4-ium?
The canonical SMILES for 7-chloro-4,4-dimethyl-1,2,3,5-tetrahydro-1,4-benzodiazepin-4-ium is C[N+]1(C)CCNc2ccc(Cl)cc2C1.
What is the InChIKey of 7-chloro-4,4-dimethyl-1,2,3,5-tetrahydro-1,4-benzodiazepin-4-ium?
The InChIKey is QVPWIWLACWDIQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16ClN2/c1-14(2)6-5-13-11-4-3-10(12)7-9(11)8-14/h3-4,7,13H,5-6,8H2,1-2H3/q+1.
What are the key properties of 7-chloro-4,4-dimethyl-1,2,3,5-tetrahydro-1,4-benzodiazepin-4-ium?
7-chloro-4,4-dimethyl-1,2,3,5-tetrahydro-1,4-benzodiazepin-4-ium has a molecular weight of 211.72 g/mol, XLogP of 2.34, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-4,4-dimethyl-1,2,3,5-tetrahydro-1,4-benzodiazepin-4-ium is sourced from PubChem (CID 90674284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).