dibenzyl-[10-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)decyl]-methylazanium iodide

C34H46INO4 — CID 71718036

IUPACdibenzyl-[10-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)decyl]-methylazanium iodide
SMILESCOC1=C(OC)C(=O)C(CCCCCCCCCC[N+](C)(Cc2ccccc2)Cc2ccccc2)=C(C)C1=O.[I-]
InChIInChI=1S/C34H46NO4.HI/c1-27-30(32(37)34(39-4)33(38-3)31(27)36)23-17-9-7-5-6-8-10-18-24-35(2,25-28-19-13-11-14-20-28)26-29-21-15-12-16-22-29;/h11-16,19-22H,5-10,17-18,23-26H2,1-4H3;1H/q+1;/p-1
InChIKeyXYPIEHWAFSYKHH-UHFFFAOYSA-M
MW659.65 g/mol
LogP4.32
Rot. Bonds17

About dibenzyl-[10-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)decyl]-methylazanium iodide

dibenzyl-[10-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)decyl]-methylazanium iodide (PubChem CID 71718036) has the molecular formula C34H46INO4 and a molecular weight of 659.65 g/mol. Its IUPAC name is dibenzyl-[10-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)decyl]-methylazanium iodide.

Molecular Properties

Compound Namedibenzyl-[10-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)decyl]-methylazanium iodide
PubChem CID71718036
Molecular FormulaC34H46INO4
Molecular Weight659.65 g/mol
Exact Mass659.25
IUPAC Namedibenzyl-[10-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)decyl]-methylazanium iodide
SMILESCOC1=C(OC)C(=O)C(CCCCCCCCCC[N+](C)(Cc2ccccc2)Cc2ccccc2)=C(C)C1=O.[I-]
InChIInChI=1S/C34H46NO4.HI/c1-27-30(32(37)34(39-4)33(38-3)31(27)36)23-17-9-7-5-6-8-10-18-24-35(2,25-28-19-13-11-14-20-28)26-29-21-15-12-16-22-29;/h11-16,19-22H,5-10,17-18,23-26H2,1-4H3;1H/q+1;/p-1
InChIKeyXYPIEHWAFSYKHH-UHFFFAOYSA-M
XLogP4.32
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500659.65
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze dibenzyl-[10-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)decyl]-methylazanium iodide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of dibenzyl-[10-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)decyl]-methylazanium iodide?
The IUPAC name of dibenzyl-[10-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)decyl]-methylazanium iodide (CID 71718036) is dibenzyl-[10-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)decyl]-methylazanium iodide.
What is the SMILES notation for dibenzyl-[10-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)decyl]-methylazanium iodide?
The canonical SMILES for dibenzyl-[10-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)decyl]-methylazanium iodide is COC1=C(OC)C(=O)C(CCCCCCCCCC[N+](C)(Cc2ccccc2)Cc2ccccc2)=C(C)C1=O.[I-].
What is the InChIKey of dibenzyl-[10-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)decyl]-methylazanium iodide?
The InChIKey is XYPIEHWAFSYKHH-UHFFFAOYSA-M. The full InChI is InChI=1S/C34H46NO4.HI/c1-27-30(32(37)34(39-4)33(38-3)31(27)36)23-17-9-7-5-6-8-10-18-24-35(2,25-28-19-13-11-14-20-28)26-29-21-15-12-16-22-29;/h11-16,19-22H,5-10,17-18,23-26H2,1-4H3;1H/q+1;/p-1.
What are the key properties of dibenzyl-[10-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)decyl]-methylazanium iodide?
dibenzyl-[10-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)decyl]-methylazanium iodide has a molecular weight of 659.65 g/mol, XLogP of 4.32, 17 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dibenzyl-[10-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)decyl]-methylazanium iodide is sourced from PubChem (CID 71718036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).