1,4,4-trimethyl-3,5-dihydro-2H-1,4-benzodiazepin-4-ium iodide

C12H19IN2 — CID 90674279

IUPAC1,4,4-trimethyl-3,5-dihydro-2H-1,4-benzodiazepin-4-ium iodide
SMILESCN1CC[N+](C)(C)Cc2ccccc21.[I-]
InChIInChI=1S/C12H19N2.HI/c1-13-8-9-14(2,3)10-11-6-4-5-7-12(11)13;/h4-7H,8-10H2,1-3H3;1H/q+1;/p-1
InChIKeyYFTSRDZACREGAH-UHFFFAOYSA-M
MW318.20 g/mol
LogP-1.28
Rot. Bonds

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

1,4,4-trimethyl-3,5-dihydro-2H-1,4-benzodiazepin-4-ium iodide (PubChem CID 90674279) has the molecular formula C12H19IN2 and a molecular weight of 318.20 g/mol. Its IUPAC name is 1,4,4-trimethyl-3,5-dihydro-2H-1,4-benzodiazepin-4-ium iodide.

Molecular Properties

Compound Name1,4,4-trimethyl-3,5-dihydro-2H-1,4-benzodiazepin-4-ium iodide
PubChem CID90674279
Molecular FormulaC12H19IN2
Molecular Weight318.20 g/mol
Exact Mass318.06
IUPAC Name1,4,4-trimethyl-3,5-dihydro-2H-1,4-benzodiazepin-4-ium iodide
SMILESCN1CC[N+](C)(C)Cc2ccccc21.[I-]
InChIInChI=1S/C12H19N2.HI/c1-13-8-9-14(2,3)10-11-6-4-5-7-12(11)13;/h4-7H,8-10H2,1-3H3;1H/q+1;/p-1
InChIKeyYFTSRDZACREGAH-UHFFFAOYSA-M
XLogP-1.28
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.20
LogP ≤ 5-1.28
H-Bond Donors ≤ 50
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 1,4,4-trimethyl-3,5-dihydro-2H-1,4-benzodiazepin-4-ium iodide?
The IUPAC name of 1,4,4-trimethyl-3,5-dihydro-2H-1,4-benzodiazepin-4-ium iodide (CID 90674279) is 1,4,4-trimethyl-3,5-dihydro-2H-1,4-benzodiazepin-4-ium iodide.
What is the SMILES notation for 1,4,4-trimethyl-3,5-dihydro-2H-1,4-benzodiazepin-4-ium iodide?
The canonical SMILES for 1,4,4-trimethyl-3,5-dihydro-2H-1,4-benzodiazepin-4-ium iodide is CN1CC[N+](C)(C)Cc2ccccc21.[I-].
What is the InChIKey of 1,4,4-trimethyl-3,5-dihydro-2H-1,4-benzodiazepin-4-ium iodide?
The InChIKey is YFTSRDZACREGAH-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H19N2.HI/c1-13-8-9-14(2,3)10-11-6-4-5-7-12(11)13;/h4-7H,8-10H2,1-3H3;1H/q+1;/p-1.
What are the key properties of 1,4,4-trimethyl-3,5-dihydro-2H-1,4-benzodiazepin-4-ium iodide?
1,4,4-trimethyl-3,5-dihydro-2H-1,4-benzodiazepin-4-ium iodide has a molecular weight of 318.20 g/mol, XLogP of -1.28, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4,4-trimethyl-3,5-dihydro-2H-1,4-benzodiazepin-4-ium iodide is sourced from PubChem (CID 90674279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).