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

C30H31ClN2O4 — CID 71454209

IUPACN,N-dimethyl-4-(2,3,7,8-tetramethoxy-5-methylbenzo[c]phenanthridin-5-ium-1-yl)aniline chloride
SMILESCOc1cc2c(ccc3c4ccc(OC)c(OC)c4c[n+](C)c23)c(-c2ccc(N(C)C)cc2)c1OC.[Cl-]
InChIInChI=1S/C30H31N2O4.ClH/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;1H/q+1;/p-1
InChIKeyIHJKFASVCMDRRT-UHFFFAOYSA-M
MW519.04 g/mol
LogP2.74
Rot. Bonds6

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

N,N-dimethyl-4-(2,3,7,8-tetramethoxy-5-methylbenzo[c]phenanthridin-5-ium-1-yl)aniline chloride (PubChem CID 71454209) has the molecular formula C30H31ClN2O4 and a molecular weight of 519.04 g/mol. Its IUPAC name is N,N-dimethyl-4-(2,3,7,8-tetramethoxy-5-methylbenzo[c]phenanthridin-5-ium-1-yl)aniline chloride.

Molecular Properties

Compound NameN,N-dimethyl-4-(2,3,7,8-tetramethoxy-5-methylbenzo[c]phenanthridin-5-ium-1-yl)aniline chloride
PubChem CID71454209
Molecular FormulaC30H31ClN2O4
Molecular Weight519.04 g/mol
Exact Mass518.20
IUPAC NameN,N-dimethyl-4-(2,3,7,8-tetramethoxy-5-methylbenzo[c]phenanthridin-5-ium-1-yl)aniline chloride
SMILESCOc1cc2c(ccc3c4ccc(OC)c(OC)c4c[n+](C)c23)c(-c2ccc(N(C)C)cc2)c1OC.[Cl-]
InChIInChI=1S/C30H31N2O4.ClH/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;1H/q+1;/p-1
InChIKeyIHJKFASVCMDRRT-UHFFFAOYSA-M
XLogP2.74
TPSA44.04 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.04
LogP ≤ 52.74
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'}

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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 chloride?
The IUPAC name of N,N-dimethyl-4-(2,3,7,8-tetramethoxy-5-methylbenzo[c]phenanthridin-5-ium-1-yl)aniline chloride (CID 71454209) is N,N-dimethyl-4-(2,3,7,8-tetramethoxy-5-methylbenzo[c]phenanthridin-5-ium-1-yl)aniline chloride.
What is the SMILES notation for N,N-dimethyl-4-(2,3,7,8-tetramethoxy-5-methylbenzo[c]phenanthridin-5-ium-1-yl)aniline chloride?
The canonical SMILES for N,N-dimethyl-4-(2,3,7,8-tetramethoxy-5-methylbenzo[c]phenanthridin-5-ium-1-yl)aniline chloride is COc1cc2c(ccc3c4ccc(OC)c(OC)c4c[n+](C)c23)c(-c2ccc(N(C)C)cc2)c1OC.[Cl-].
What is the InChIKey of N,N-dimethyl-4-(2,3,7,8-tetramethoxy-5-methylbenzo[c]phenanthridin-5-ium-1-yl)aniline chloride?
The InChIKey is IHJKFASVCMDRRT-UHFFFAOYSA-M. The full InChI is InChI=1S/C30H31N2O4.ClH/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;1H/q+1;/p-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 chloride?
N,N-dimethyl-4-(2,3,7,8-tetramethoxy-5-methylbenzo[c]phenanthridin-5-ium-1-yl)aniline chloride has a molecular weight of 519.04 g/mol, XLogP of 2.74, 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 chloride is sourced from PubChem (CID 71454209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).