[6-(3H-benzimidazol-5-yl)-1-methoxy-12-methyl-[1,3]benzodioxolo[5,6-c]phenanthridin-12-ium-2-yl]methanol

C28H22N3O4+ — CID 58064975

IUPAC[6-(3H-benzimidazol-5-yl)-1-methoxy-12-methyl-[1,3]benzodioxolo[5,6-c]phenanthridin-12-ium-2-yl]methanol
SMILESCOc1c(CO)ccc2c1c[n+](C)c1c3cc4c(cc3c(-c3ccc5nc[nH]c5c3)cc21)OCO4
InChIInChI=1S/C28H22N3O4/c1-31-11-22-17(5-3-16(12-32)28(22)33-2)20-8-18(15-4-6-23-24(7-15)30-13-29-23)19-9-25-26(35-14-34-25)10-21(19)27(20)31/h3-11,13,32H,12,14H2,1-2H3,(H,29,30)/q+1
InChIKeyNWWLPUCPZOAPDJ-UHFFFAOYSA-N
MW464.50 g/mol
LogP4.74
Rot. Bonds3

About [6-(3H-benzimidazol-5-yl)-1-methoxy-12-methyl-[1,3]benzodioxolo[5,6-c]phenanthridin-12-ium-2-yl]methanol

[6-(3H-benzimidazol-5-yl)-1-methoxy-12-methyl-[1,3]benzodioxolo[5,6-c]phenanthridin-12-ium-2-yl]methanol (PubChem CID 58064975) has the molecular formula C28H22N3O4+ and a molecular weight of 464.50 g/mol. Its IUPAC name is [6-(3H-benzimidazol-5-yl)-1-methoxy-12-methyl-[1,3]benzodioxolo[5,6-c]phenanthridin-12-ium-2-yl]methanol.

Molecular Properties

Compound Name[6-(3H-benzimidazol-5-yl)-1-methoxy-12-methyl-[1,3]benzodioxolo[5,6-c]phenanthridin-12-ium-2-yl]methanol
PubChem CID58064975
Molecular FormulaC28H22N3O4+
Molecular Weight464.50 g/mol
Exact Mass464.16
IUPAC Name[6-(3H-benzimidazol-5-yl)-1-methoxy-12-methyl-[1,3]benzodioxolo[5,6-c]phenanthridin-12-ium-2-yl]methanol
SMILESCOc1c(CO)ccc2c1c[n+](C)c1c3cc4c(cc3c(-c3ccc5nc[nH]c5c3)cc21)OCO4
InChIInChI=1S/C28H22N3O4/c1-31-11-22-17(5-3-16(12-32)28(22)33-2)20-8-18(15-4-6-23-24(7-15)30-13-29-23)19-9-25-26(35-14-34-25)10-21(19)27(20)31/h3-11,13,32H,12,14H2,1-2H3,(H,29,30)/q+1
InChIKeyNWWLPUCPZOAPDJ-UHFFFAOYSA-N
XLogP4.74
TPSA80.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.50
LogP ≤ 54.74
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 [6-(3H-benzimidazol-5-yl)-1-methoxy-12-methyl-[1,3]benzodioxolo[5,6-c]phenanthridin-12-ium-2-yl]methanol?
The IUPAC name of [6-(3H-benzimidazol-5-yl)-1-methoxy-12-methyl-[1,3]benzodioxolo[5,6-c]phenanthridin-12-ium-2-yl]methanol (CID 58064975) is [6-(3H-benzimidazol-5-yl)-1-methoxy-12-methyl-[1,3]benzodioxolo[5,6-c]phenanthridin-12-ium-2-yl]methanol.
What is the SMILES notation for [6-(3H-benzimidazol-5-yl)-1-methoxy-12-methyl-[1,3]benzodioxolo[5,6-c]phenanthridin-12-ium-2-yl]methanol?
The canonical SMILES for [6-(3H-benzimidazol-5-yl)-1-methoxy-12-methyl-[1,3]benzodioxolo[5,6-c]phenanthridin-12-ium-2-yl]methanol is COc1c(CO)ccc2c1c[n+](C)c1c3cc4c(cc3c(-c3ccc5nc[nH]c5c3)cc21)OCO4.
What is the InChIKey of [6-(3H-benzimidazol-5-yl)-1-methoxy-12-methyl-[1,3]benzodioxolo[5,6-c]phenanthridin-12-ium-2-yl]methanol?
The InChIKey is NWWLPUCPZOAPDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22N3O4/c1-31-11-22-17(5-3-16(12-32)28(22)33-2)20-8-18(15-4-6-23-24(7-15)30-13-29-23)19-9-25-26(35-14-34-25)10-21(19)27(20)31/h3-11,13,32H,12,14H2,1-2H3,(H,29,30)/q+1.
What are the key properties of [6-(3H-benzimidazol-5-yl)-1-methoxy-12-methyl-[1,3]benzodioxolo[5,6-c]phenanthridin-12-ium-2-yl]methanol?
[6-(3H-benzimidazol-5-yl)-1-methoxy-12-methyl-[1,3]benzodioxolo[5,6-c]phenanthridin-12-ium-2-yl]methanol has a molecular weight of 464.50 g/mol, XLogP of 4.74, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(3H-benzimidazol-5-yl)-1-methoxy-12-methyl-[1,3]benzodioxolo[5,6-c]phenanthridin-12-ium-2-yl]methanol is sourced from PubChem (CID 58064975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).