[9-(3H-benzimidazol-5-yl)-2,3,7-trimethoxy-5-methylbenzo[c]phenanthridin-5-ium-8-yl]methanol

C29H26N3O4+ — CID 58064924

IUPAC[9-(3H-benzimidazol-5-yl)-2,3,7-trimethoxy-5-methylbenzo[c]phenanthridin-5-ium-8-yl]methanol
SMILESCOc1cc2ccc3c4cc(-c5ccc6nc[nH]c6c5)c(CO)c(OC)c4c[n+](C)c3c2cc1OC
InChIInChI=1S/C29H25N3O4/c1-32-13-22-21(18-7-5-17-10-26(34-2)27(35-3)12-20(17)28(18)32)11-19(23(14-33)29(22)36-4)16-6-8-24-25(9-16)31-15-30-24/h5-13,15,33H,14H2,1-4H3/p+1
InChIKeyCUSAUYDNHANGDZ-UHFFFAOYSA-O
MW480.54 g/mol
LogP5.03
Rot. Bonds5

About [9-(3H-benzimidazol-5-yl)-2,3,7-trimethoxy-5-methylbenzo[c]phenanthridin-5-ium-8-yl]methanol

[9-(3H-benzimidazol-5-yl)-2,3,7-trimethoxy-5-methylbenzo[c]phenanthridin-5-ium-8-yl]methanol (PubChem CID 58064924) has the molecular formula C29H26N3O4+ and a molecular weight of 480.54 g/mol. Its IUPAC name is [9-(3H-benzimidazol-5-yl)-2,3,7-trimethoxy-5-methylbenzo[c]phenanthridin-5-ium-8-yl]methanol.

Molecular Properties

Compound Name[9-(3H-benzimidazol-5-yl)-2,3,7-trimethoxy-5-methylbenzo[c]phenanthridin-5-ium-8-yl]methanol
PubChem CID58064924
Molecular FormulaC29H26N3O4+
Molecular Weight480.54 g/mol
Exact Mass480.19
IUPAC Name[9-(3H-benzimidazol-5-yl)-2,3,7-trimethoxy-5-methylbenzo[c]phenanthridin-5-ium-8-yl]methanol
SMILESCOc1cc2ccc3c4cc(-c5ccc6nc[nH]c6c5)c(CO)c(OC)c4c[n+](C)c3c2cc1OC
InChIInChI=1S/C29H25N3O4/c1-32-13-22-21(18-7-5-17-10-26(34-2)27(35-3)12-20(17)28(18)32)11-19(23(14-33)29(22)36-4)16-6-8-24-25(9-16)31-15-30-24/h5-13,15,33H,14H2,1-4H3/p+1
InChIKeyCUSAUYDNHANGDZ-UHFFFAOYSA-O
XLogP5.03
TPSA80.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.54
LogP ≤ 55.03
H-Bond Donors ≤ 52
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 [9-(3H-benzimidazol-5-yl)-2,3,7-trimethoxy-5-methylbenzo[c]phenanthridin-5-ium-8-yl]methanol?
The IUPAC name of [9-(3H-benzimidazol-5-yl)-2,3,7-trimethoxy-5-methylbenzo[c]phenanthridin-5-ium-8-yl]methanol (CID 58064924) is [9-(3H-benzimidazol-5-yl)-2,3,7-trimethoxy-5-methylbenzo[c]phenanthridin-5-ium-8-yl]methanol.
What is the SMILES notation for [9-(3H-benzimidazol-5-yl)-2,3,7-trimethoxy-5-methylbenzo[c]phenanthridin-5-ium-8-yl]methanol?
The canonical SMILES for [9-(3H-benzimidazol-5-yl)-2,3,7-trimethoxy-5-methylbenzo[c]phenanthridin-5-ium-8-yl]methanol is COc1cc2ccc3c4cc(-c5ccc6nc[nH]c6c5)c(CO)c(OC)c4c[n+](C)c3c2cc1OC.
What is the InChIKey of [9-(3H-benzimidazol-5-yl)-2,3,7-trimethoxy-5-methylbenzo[c]phenanthridin-5-ium-8-yl]methanol?
The InChIKey is CUSAUYDNHANGDZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C29H25N3O4/c1-32-13-22-21(18-7-5-17-10-26(34-2)27(35-3)12-20(17)28(18)32)11-19(23(14-33)29(22)36-4)16-6-8-24-25(9-16)31-15-30-24/h5-13,15,33H,14H2,1-4H3/p+1.
What are the key properties of [9-(3H-benzimidazol-5-yl)-2,3,7-trimethoxy-5-methylbenzo[c]phenanthridin-5-ium-8-yl]methanol?
[9-(3H-benzimidazol-5-yl)-2,3,7-trimethoxy-5-methylbenzo[c]phenanthridin-5-ium-8-yl]methanol has a molecular weight of 480.54 g/mol, XLogP of 5.03, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [9-(3H-benzimidazol-5-yl)-2,3,7-trimethoxy-5-methylbenzo[c]phenanthridin-5-ium-8-yl]methanol is sourced from PubChem (CID 58064924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).