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

C12H19IN2 — CID 90674281

IUPAC3,4,4-trimethyl-1,2,3,5-tetrahydro-1,4-benzodiazepin-4-ium iodide
SMILESCC1CNc2ccccc2C[N+]1(C)C.[I-]
InChIInChI=1S/C12H19N2.HI/c1-10-8-13-12-7-5-4-6-11(12)9-14(10,2)3;/h4-7,10,13H,8-9H2,1-3H3;1H/q+1;/p-1
InChIKeyVPUORIVYYWNYML-UHFFFAOYSA-M
MW318.20 g/mol
LogP-0.92
Rot. Bonds

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

3,4,4-trimethyl-1,2,3,5-tetrahydro-1,4-benzodiazepin-4-ium iodide (PubChem CID 90674281) has the molecular formula C12H19IN2 and a molecular weight of 318.20 g/mol. Its IUPAC name is 3,4,4-trimethyl-1,2,3,5-tetrahydro-1,4-benzodiazepin-4-ium iodide.

Molecular Properties

Compound Name3,4,4-trimethyl-1,2,3,5-tetrahydro-1,4-benzodiazepin-4-ium iodide
PubChem CID90674281
Molecular FormulaC12H19IN2
Molecular Weight318.20 g/mol
Exact Mass318.06
IUPAC Name3,4,4-trimethyl-1,2,3,5-tetrahydro-1,4-benzodiazepin-4-ium iodide
SMILESCC1CNc2ccccc2C[N+]1(C)C.[I-]
InChIInChI=1S/C12H19N2.HI/c1-10-8-13-12-7-5-4-6-11(12)9-14(10,2)3;/h4-7,10,13H,8-9H2,1-3H3;1H/q+1;/p-1
InChIKeyVPUORIVYYWNYML-UHFFFAOYSA-M
XLogP-0.92
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.20
LogP ≤ 5-0.92
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 3,4,4-trimethyl-1,2,3,5-tetrahydro-1,4-benzodiazepin-4-ium iodide?
The IUPAC name of 3,4,4-trimethyl-1,2,3,5-tetrahydro-1,4-benzodiazepin-4-ium iodide (CID 90674281) is 3,4,4-trimethyl-1,2,3,5-tetrahydro-1,4-benzodiazepin-4-ium iodide.
What is the SMILES notation for 3,4,4-trimethyl-1,2,3,5-tetrahydro-1,4-benzodiazepin-4-ium iodide?
The canonical SMILES for 3,4,4-trimethyl-1,2,3,5-tetrahydro-1,4-benzodiazepin-4-ium iodide is CC1CNc2ccccc2C[N+]1(C)C.[I-].
What is the InChIKey of 3,4,4-trimethyl-1,2,3,5-tetrahydro-1,4-benzodiazepin-4-ium iodide?
The InChIKey is VPUORIVYYWNYML-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H19N2.HI/c1-10-8-13-12-7-5-4-6-11(12)9-14(10,2)3;/h4-7,10,13H,8-9H2,1-3H3;1H/q+1;/p-1.
What are the key properties of 3,4,4-trimethyl-1,2,3,5-tetrahydro-1,4-benzodiazepin-4-ium iodide?
3,4,4-trimethyl-1,2,3,5-tetrahydro-1,4-benzodiazepin-4-ium iodide has a molecular weight of 318.20 g/mol, XLogP of -0.92, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,4-trimethyl-1,2,3,5-tetrahydro-1,4-benzodiazepin-4-ium iodide is sourced from PubChem (CID 90674281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).