4,4-dimethyl-1,2,3,5-tetrahydro-1,4-benzodiazepin-4-ium iodide

C11H17IN2 — CID 90674277

IUPAC4,4-dimethyl-1,2,3,5-tetrahydro-1,4-benzodiazepin-4-ium iodide
SMILESC[N+]1(C)CCNc2ccccc2C1.[I-]
InChIInChI=1S/C11H17N2.HI/c1-13(2)8-7-12-11-6-4-3-5-10(11)9-13;/h3-6,12H,7-9H2,1-2H3;1H/q+1;/p-1
InChIKeyAMYILVCQGHLXST-UHFFFAOYSA-M
MW304.17 g/mol
LogP-1.31
Rot. Bonds

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

4,4-dimethyl-1,2,3,5-tetrahydro-1,4-benzodiazepin-4-ium iodide (PubChem CID 90674277) has the molecular formula C11H17IN2 and a molecular weight of 304.17 g/mol. Its IUPAC name is 4,4-dimethyl-1,2,3,5-tetrahydro-1,4-benzodiazepin-4-ium iodide.

Molecular Properties

Compound Name4,4-dimethyl-1,2,3,5-tetrahydro-1,4-benzodiazepin-4-ium iodide
PubChem CID90674277
Molecular FormulaC11H17IN2
Molecular Weight304.17 g/mol
Exact Mass304.04
IUPAC Name4,4-dimethyl-1,2,3,5-tetrahydro-1,4-benzodiazepin-4-ium iodide
SMILESC[N+]1(C)CCNc2ccccc2C1.[I-]
InChIInChI=1S/C11H17N2.HI/c1-13(2)8-7-12-11-6-4-3-5-10(11)9-13;/h3-6,12H,7-9H2,1-2H3;1H/q+1;/p-1
InChIKeyAMYILVCQGHLXST-UHFFFAOYSA-M
XLogP-1.31
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.17
LogP ≤ 5-1.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-1,2,3,5-tetrahydro-1,4-benzodiazepin-4-ium iodide?
The IUPAC name of 4,4-dimethyl-1,2,3,5-tetrahydro-1,4-benzodiazepin-4-ium iodide (CID 90674277) is 4,4-dimethyl-1,2,3,5-tetrahydro-1,4-benzodiazepin-4-ium iodide.
What is the SMILES notation for 4,4-dimethyl-1,2,3,5-tetrahydro-1,4-benzodiazepin-4-ium iodide?
The canonical SMILES for 4,4-dimethyl-1,2,3,5-tetrahydro-1,4-benzodiazepin-4-ium iodide is C[N+]1(C)CCNc2ccccc2C1.[I-].
What is the InChIKey of 4,4-dimethyl-1,2,3,5-tetrahydro-1,4-benzodiazepin-4-ium iodide?
The InChIKey is AMYILVCQGHLXST-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H17N2.HI/c1-13(2)8-7-12-11-6-4-3-5-10(11)9-13;/h3-6,12H,7-9H2,1-2H3;1H/q+1;/p-1.
What are the key properties of 4,4-dimethyl-1,2,3,5-tetrahydro-1,4-benzodiazepin-4-ium iodide?
4,4-dimethyl-1,2,3,5-tetrahydro-1,4-benzodiazepin-4-ium iodide has a molecular weight of 304.17 g/mol, XLogP of -1.31, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-1,2,3,5-tetrahydro-1,4-benzodiazepin-4-ium iodide is sourced from PubChem (CID 90674277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).