N,N-dimethyl-4-(2,3,7,8-tetramethoxy-5-methylbenzo[c]phenanthridin-5-ium-1-yl)aniline

C30H31N2O4+ — CID 46846784

IUPACN,N-dimethyl-4-(2,3,7,8-tetramethoxy-5-methylbenzo[c]phenanthridin-5-ium-1-yl)aniline
SMILESCOc1cc2c(ccc3c4ccc(OC)c(OC)c4c[n+](C)c23)c(-c2ccc(N(C)C)cc2)c1OC
InChIInChI=1S/C30H31N2O4/c1-31(2)19-10-8-18(9-11-19)27-21-12-13-22-20-14-15-25(33-4)29(35-6)24(20)17-32(3)28(22)23(21)16-26(34-5)30(27)36-7/h8-17H,1-7H3/q+1
InChIKeyCVYCTVBXZVCSTF-UHFFFAOYSA-N
MW483.59 g/mol
LogP5.74
Rot. Bonds6

About N,N-dimethyl-4-(2,3,7,8-tetramethoxy-5-methylbenzo[c]phenanthridin-5-ium-1-yl)aniline

N,N-dimethyl-4-(2,3,7,8-tetramethoxy-5-methylbenzo[c]phenanthridin-5-ium-1-yl)aniline (PubChem CID 46846784) has the molecular formula C30H31N2O4+ and a molecular weight of 483.59 g/mol. Its IUPAC name is N,N-dimethyl-4-(2,3,7,8-tetramethoxy-5-methylbenzo[c]phenanthridin-5-ium-1-yl)aniline.

Molecular Properties

Compound NameN,N-dimethyl-4-(2,3,7,8-tetramethoxy-5-methylbenzo[c]phenanthridin-5-ium-1-yl)aniline
PubChem CID46846784
Molecular FormulaC30H31N2O4+
Molecular Weight483.59 g/mol
Exact Mass483.23
IUPAC NameN,N-dimethyl-4-(2,3,7,8-tetramethoxy-5-methylbenzo[c]phenanthridin-5-ium-1-yl)aniline
SMILESCOc1cc2c(ccc3c4ccc(OC)c(OC)c4c[n+](C)c23)c(-c2ccc(N(C)C)cc2)c1OC
InChIInChI=1S/C30H31N2O4/c1-31(2)19-10-8-18(9-11-19)27-21-12-13-22-20-14-15-25(33-4)29(35-6)24(20)17-32(3)28(22)23(21)16-26(34-5)30(27)36-7/h8-17H,1-7H3/q+1
InChIKeyCVYCTVBXZVCSTF-UHFFFAOYSA-N
XLogP5.74
TPSA44.04 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.59
LogP ≤ 55.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N,N-dimethyl-4-(2,3,7,8-tetramethoxy-5-methylbenzo[c]phenanthridin-5-ium-1-yl)aniline 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 N,N-dimethyl-4-(2,3,7,8-tetramethoxy-5-methylbenzo[c]phenanthridin-5-ium-1-yl)aniline?
The IUPAC name of N,N-dimethyl-4-(2,3,7,8-tetramethoxy-5-methylbenzo[c]phenanthridin-5-ium-1-yl)aniline (CID 46846784) is N,N-dimethyl-4-(2,3,7,8-tetramethoxy-5-methylbenzo[c]phenanthridin-5-ium-1-yl)aniline.
What is the SMILES notation for N,N-dimethyl-4-(2,3,7,8-tetramethoxy-5-methylbenzo[c]phenanthridin-5-ium-1-yl)aniline?
The canonical SMILES for N,N-dimethyl-4-(2,3,7,8-tetramethoxy-5-methylbenzo[c]phenanthridin-5-ium-1-yl)aniline is COc1cc2c(ccc3c4ccc(OC)c(OC)c4c[n+](C)c23)c(-c2ccc(N(C)C)cc2)c1OC.
What is the InChIKey of N,N-dimethyl-4-(2,3,7,8-tetramethoxy-5-methylbenzo[c]phenanthridin-5-ium-1-yl)aniline?
The InChIKey is CVYCTVBXZVCSTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N2O4/c1-31(2)19-10-8-18(9-11-19)27-21-12-13-22-20-14-15-25(33-4)29(35-6)24(20)17-32(3)28(22)23(21)16-26(34-5)30(27)36-7/h8-17H,1-7H3/q+1.
What are the key properties of N,N-dimethyl-4-(2,3,7,8-tetramethoxy-5-methylbenzo[c]phenanthridin-5-ium-1-yl)aniline?
N,N-dimethyl-4-(2,3,7,8-tetramethoxy-5-methylbenzo[c]phenanthridin-5-ium-1-yl)aniline has a molecular weight of 483.59 g/mol, XLogP of 5.74, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-4-(2,3,7,8-tetramethoxy-5-methylbenzo[c]phenanthridin-5-ium-1-yl)aniline is sourced from PubChem (CID 46846784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).