7,8-dimethoxy-4,4-dimethyl-1,2,3,5-tetrahydro-1,4-benzodiazepin-4-ium iodide

C13H21IN2O2 — CID 90674285

IUPAC7,8-dimethoxy-4,4-dimethyl-1,2,3,5-tetrahydro-1,4-benzodiazepin-4-ium iodide
SMILESCOc1cc2c(cc1OC)NCC[N+](C)(C)C2.[I-]
InChIInChI=1S/C13H21N2O2.HI/c1-15(2)6-5-14-11-8-13(17-4)12(16-3)7-10(11)9-15;/h7-8,14H,5-6,9H2,1-4H3;1H/q+1;/p-1
InChIKeyQEJLDKSCLUYYIN-UHFFFAOYSA-M
MW364.23 g/mol
LogP-1.29
Rot. Bonds2

About 7,8-dimethoxy-4,4-dimethyl-1,2,3,5-tetrahydro-1,4-benzodiazepin-4-ium iodide

7,8-dimethoxy-4,4-dimethyl-1,2,3,5-tetrahydro-1,4-benzodiazepin-4-ium iodide (PubChem CID 90674285) has the molecular formula C13H21IN2O2 and a molecular weight of 364.23 g/mol. Its IUPAC name is 7,8-dimethoxy-4,4-dimethyl-1,2,3,5-tetrahydro-1,4-benzodiazepin-4-ium iodide.

Molecular Properties

Compound Name7,8-dimethoxy-4,4-dimethyl-1,2,3,5-tetrahydro-1,4-benzodiazepin-4-ium iodide
PubChem CID90674285
Molecular FormulaC13H21IN2O2
Molecular Weight364.23 g/mol
Exact Mass364.06
IUPAC Name7,8-dimethoxy-4,4-dimethyl-1,2,3,5-tetrahydro-1,4-benzodiazepin-4-ium iodide
SMILESCOc1cc2c(cc1OC)NCC[N+](C)(C)C2.[I-]
InChIInChI=1S/C13H21N2O2.HI/c1-15(2)6-5-14-11-8-13(17-4)12(16-3)7-10(11)9-15;/h7-8,14H,5-6,9H2,1-4H3;1H/q+1;/p-1
InChIKeyQEJLDKSCLUYYIN-UHFFFAOYSA-M
XLogP-1.29
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.23
LogP ≤ 5-1.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'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 7,8-dimethoxy-4,4-dimethyl-1,2,3,5-tetrahydro-1,4-benzodiazepin-4-ium iodide?
The IUPAC name of 7,8-dimethoxy-4,4-dimethyl-1,2,3,5-tetrahydro-1,4-benzodiazepin-4-ium iodide (CID 90674285) is 7,8-dimethoxy-4,4-dimethyl-1,2,3,5-tetrahydro-1,4-benzodiazepin-4-ium iodide.
What is the SMILES notation for 7,8-dimethoxy-4,4-dimethyl-1,2,3,5-tetrahydro-1,4-benzodiazepin-4-ium iodide?
The canonical SMILES for 7,8-dimethoxy-4,4-dimethyl-1,2,3,5-tetrahydro-1,4-benzodiazepin-4-ium iodide is COc1cc2c(cc1OC)NCC[N+](C)(C)C2.[I-].
What is the InChIKey of 7,8-dimethoxy-4,4-dimethyl-1,2,3,5-tetrahydro-1,4-benzodiazepin-4-ium iodide?
The InChIKey is QEJLDKSCLUYYIN-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H21N2O2.HI/c1-15(2)6-5-14-11-8-13(17-4)12(16-3)7-10(11)9-15;/h7-8,14H,5-6,9H2,1-4H3;1H/q+1;/p-1.
What are the key properties of 7,8-dimethoxy-4,4-dimethyl-1,2,3,5-tetrahydro-1,4-benzodiazepin-4-ium iodide?
7,8-dimethoxy-4,4-dimethyl-1,2,3,5-tetrahydro-1,4-benzodiazepin-4-ium iodide has a molecular weight of 364.23 g/mol, XLogP of -1.29, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7,8-dimethoxy-4,4-dimethyl-1,2,3,5-tetrahydro-1,4-benzodiazepin-4-ium iodide is sourced from PubChem (CID 90674285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).