9-benzyl-2,3,7,8-tetramethoxy-5-methylbenzo[c]phenanthridin-5-ium

C29H28NO4+ — CID 70875920

IUPAC9-benzyl-2,3,7,8-tetramethoxy-5-methylbenzo[c]phenanthridin-5-ium
SMILESCOc1cc2ccc3c4cc(Cc5ccccc5)c(OC)c(OC)c4c[n+](C)c3c2cc1OC
InChIInChI=1S/C29H28NO4/c1-30-17-24-23(14-20(28(33-4)29(24)34-5)13-18-9-7-6-8-10-18)21-12-11-19-15-25(31-2)26(32-3)16-22(19)27(21)30/h6-12,14-17H,13H2,1-5H3/q+1
InChIKeyQRTXVVSPAZBFFY-UHFFFAOYSA-N
MW454.55 g/mol
LogP5.60
Rot. Bonds6

About 9-benzyl-2,3,7,8-tetramethoxy-5-methylbenzo[c]phenanthridin-5-ium

9-benzyl-2,3,7,8-tetramethoxy-5-methylbenzo[c]phenanthridin-5-ium (PubChem CID 70875920) has the molecular formula C29H28NO4+ and a molecular weight of 454.55 g/mol. Its IUPAC name is 9-benzyl-2,3,7,8-tetramethoxy-5-methylbenzo[c]phenanthridin-5-ium.

Molecular Properties

Compound Name9-benzyl-2,3,7,8-tetramethoxy-5-methylbenzo[c]phenanthridin-5-ium
PubChem CID70875920
Molecular FormulaC29H28NO4+
Molecular Weight454.55 g/mol
Exact Mass454.20
IUPAC Name9-benzyl-2,3,7,8-tetramethoxy-5-methylbenzo[c]phenanthridin-5-ium
SMILESCOc1cc2ccc3c4cc(Cc5ccccc5)c(OC)c(OC)c4c[n+](C)c3c2cc1OC
InChIInChI=1S/C29H28NO4/c1-30-17-24-23(14-20(28(33-4)29(24)34-5)13-18-9-7-6-8-10-18)21-12-11-19-15-25(31-2)26(32-3)16-22(19)27(21)30/h6-12,14-17H,13H2,1-5H3/q+1
InChIKeyQRTXVVSPAZBFFY-UHFFFAOYSA-N
XLogP5.60
TPSA40.80 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.55
LogP ≤ 55.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 9-benzyl-2,3,7,8-tetramethoxy-5-methylbenzo[c]phenanthridin-5-ium?
The IUPAC name of 9-benzyl-2,3,7,8-tetramethoxy-5-methylbenzo[c]phenanthridin-5-ium (CID 70875920) is 9-benzyl-2,3,7,8-tetramethoxy-5-methylbenzo[c]phenanthridin-5-ium.
What is the SMILES notation for 9-benzyl-2,3,7,8-tetramethoxy-5-methylbenzo[c]phenanthridin-5-ium?
The canonical SMILES for 9-benzyl-2,3,7,8-tetramethoxy-5-methylbenzo[c]phenanthridin-5-ium is COc1cc2ccc3c4cc(Cc5ccccc5)c(OC)c(OC)c4c[n+](C)c3c2cc1OC.
What is the InChIKey of 9-benzyl-2,3,7,8-tetramethoxy-5-methylbenzo[c]phenanthridin-5-ium?
The InChIKey is QRTXVVSPAZBFFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28NO4/c1-30-17-24-23(14-20(28(33-4)29(24)34-5)13-18-9-7-6-8-10-18)21-12-11-19-15-25(31-2)26(32-3)16-22(19)27(21)30/h6-12,14-17H,13H2,1-5H3/q+1.
What are the key properties of 9-benzyl-2,3,7,8-tetramethoxy-5-methylbenzo[c]phenanthridin-5-ium?
9-benzyl-2,3,7,8-tetramethoxy-5-methylbenzo[c]phenanthridin-5-ium has a molecular weight of 454.55 g/mol, XLogP of 5.60, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-benzyl-2,3,7,8-tetramethoxy-5-methylbenzo[c]phenanthridin-5-ium is sourced from PubChem (CID 70875920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).