1-benzyl-3,7,8-trimethoxy-2,5-dimethylbenzo[c]phenanthridin-5-ium

C29H28NO3+ — CID 70875923

IUPAC1-benzyl-3,7,8-trimethoxy-2,5-dimethylbenzo[c]phenanthridin-5-ium
SMILESCOc1cc2c(ccc3c4ccc(OC)c(OC)c4c[n+](C)c23)c(Cc2ccccc2)c1C
InChIInChI=1S/C29H28NO3/c1-18-23(15-19-9-7-6-8-10-19)21-11-12-22-20-13-14-26(31-3)29(33-5)25(20)17-30(2)28(22)24(21)16-27(18)32-4/h6-14,16-17H,15H2,1-5H3/q+1
InChIKeyXLXIDSWCSKJTJL-UHFFFAOYSA-N
MW438.55 g/mol
LogP5.90
Rot. Bonds5

About 1-benzyl-3,7,8-trimethoxy-2,5-dimethylbenzo[c]phenanthridin-5-ium

1-benzyl-3,7,8-trimethoxy-2,5-dimethylbenzo[c]phenanthridin-5-ium (PubChem CID 70875923) has the molecular formula C29H28NO3+ and a molecular weight of 438.55 g/mol. Its IUPAC name is 1-benzyl-3,7,8-trimethoxy-2,5-dimethylbenzo[c]phenanthridin-5-ium.

Molecular Properties

Compound Name1-benzyl-3,7,8-trimethoxy-2,5-dimethylbenzo[c]phenanthridin-5-ium
PubChem CID70875923
Molecular FormulaC29H28NO3+
Molecular Weight438.55 g/mol
Exact Mass438.21
IUPAC Name1-benzyl-3,7,8-trimethoxy-2,5-dimethylbenzo[c]phenanthridin-5-ium
SMILESCOc1cc2c(ccc3c4ccc(OC)c(OC)c4c[n+](C)c23)c(Cc2ccccc2)c1C
InChIInChI=1S/C29H28NO3/c1-18-23(15-19-9-7-6-8-10-19)21-11-12-22-20-13-14-26(31-3)29(33-5)25(20)17-30(2)28(22)24(21)16-27(18)32-4/h6-14,16-17H,15H2,1-5H3/q+1
InChIKeyXLXIDSWCSKJTJL-UHFFFAOYSA-N
XLogP5.90
TPSA31.57 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.55
LogP ≤ 55.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 1-benzyl-3,7,8-trimethoxy-2,5-dimethylbenzo[c]phenanthridin-5-ium 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 1-benzyl-3,7,8-trimethoxy-2,5-dimethylbenzo[c]phenanthridin-5-ium?
The IUPAC name of 1-benzyl-3,7,8-trimethoxy-2,5-dimethylbenzo[c]phenanthridin-5-ium (CID 70875923) is 1-benzyl-3,7,8-trimethoxy-2,5-dimethylbenzo[c]phenanthridin-5-ium.
What is the SMILES notation for 1-benzyl-3,7,8-trimethoxy-2,5-dimethylbenzo[c]phenanthridin-5-ium?
The canonical SMILES for 1-benzyl-3,7,8-trimethoxy-2,5-dimethylbenzo[c]phenanthridin-5-ium is COc1cc2c(ccc3c4ccc(OC)c(OC)c4c[n+](C)c23)c(Cc2ccccc2)c1C.
What is the InChIKey of 1-benzyl-3,7,8-trimethoxy-2,5-dimethylbenzo[c]phenanthridin-5-ium?
The InChIKey is XLXIDSWCSKJTJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28NO3/c1-18-23(15-19-9-7-6-8-10-19)21-11-12-22-20-13-14-26(31-3)29(33-5)25(20)17-30(2)28(22)24(21)16-27(18)32-4/h6-14,16-17H,15H2,1-5H3/q+1.
What are the key properties of 1-benzyl-3,7,8-trimethoxy-2,5-dimethylbenzo[c]phenanthridin-5-ium?
1-benzyl-3,7,8-trimethoxy-2,5-dimethylbenzo[c]phenanthridin-5-ium has a molecular weight of 438.55 g/mol, XLogP of 5.90, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3,7,8-trimethoxy-2,5-dimethylbenzo[c]phenanthridin-5-ium is sourced from PubChem (CID 70875923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).