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

C28H22N3O4+ — CID 58064838

IUPAC[3-(3H-benzimidazol-5-yl)-1-methoxy-12-methyl-[1,3]benzodioxolo[5,6-c]phenanthridin-12-ium-2-yl]methanol
SMILESCOc1c(CO)c(-c2ccc3nc[nH]c3c2)cc2c1c[n+](C)c1c3cc4c(cc3ccc21)OCO4
InChIInChI=1S/C28H21N3O4/c1-31-11-21-20(17-5-3-16-8-25-26(35-14-34-25)10-19(16)27(17)31)9-18(22(12-32)28(21)33-2)15-4-6-23-24(7-15)30-13-29-23/h3-11,13,32H,12,14H2,1-2H3/p+1
InChIKeyUNMNZVCULVWDTE-UHFFFAOYSA-O
MW464.50 g/mol
LogP4.74
Rot. Bonds3

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

[3-(3H-benzimidazol-5-yl)-1-methoxy-12-methyl-[1,3]benzodioxolo[5,6-c]phenanthridin-12-ium-2-yl]methanol (PubChem CID 58064838) has the molecular formula C28H22N3O4+ and a molecular weight of 464.50 g/mol. Its IUPAC name is [3-(3H-benzimidazol-5-yl)-1-methoxy-12-methyl-[1,3]benzodioxolo[5,6-c]phenanthridin-12-ium-2-yl]methanol.

Molecular Properties

Compound Name[3-(3H-benzimidazol-5-yl)-1-methoxy-12-methyl-[1,3]benzodioxolo[5,6-c]phenanthridin-12-ium-2-yl]methanol
PubChem CID58064838
Molecular FormulaC28H22N3O4+
Molecular Weight464.50 g/mol
Exact Mass464.16
IUPAC Name[3-(3H-benzimidazol-5-yl)-1-methoxy-12-methyl-[1,3]benzodioxolo[5,6-c]phenanthridin-12-ium-2-yl]methanol
SMILESCOc1c(CO)c(-c2ccc3nc[nH]c3c2)cc2c1c[n+](C)c1c3cc4c(cc3ccc21)OCO4
InChIInChI=1S/C28H21N3O4/c1-31-11-21-20(17-5-3-16-8-25-26(35-14-34-25)10-19(16)27(17)31)9-18(22(12-32)28(21)33-2)15-4-6-23-24(7-15)30-13-29-23/h3-11,13,32H,12,14H2,1-2H3/p+1
InChIKeyUNMNZVCULVWDTE-UHFFFAOYSA-O
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 [3-(3H-benzimidazol-5-yl)-1-methoxy-12-methyl-[1,3]benzodioxolo[5,6-c]phenanthridin-12-ium-2-yl]methanol?
The IUPAC name of [3-(3H-benzimidazol-5-yl)-1-methoxy-12-methyl-[1,3]benzodioxolo[5,6-c]phenanthridin-12-ium-2-yl]methanol (CID 58064838) is [3-(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 [3-(3H-benzimidazol-5-yl)-1-methoxy-12-methyl-[1,3]benzodioxolo[5,6-c]phenanthridin-12-ium-2-yl]methanol?
The canonical SMILES for [3-(3H-benzimidazol-5-yl)-1-methoxy-12-methyl-[1,3]benzodioxolo[5,6-c]phenanthridin-12-ium-2-yl]methanol is COc1c(CO)c(-c2ccc3nc[nH]c3c2)cc2c1c[n+](C)c1c3cc4c(cc3ccc21)OCO4.
What is the InChIKey of [3-(3H-benzimidazol-5-yl)-1-methoxy-12-methyl-[1,3]benzodioxolo[5,6-c]phenanthridin-12-ium-2-yl]methanol?
The InChIKey is UNMNZVCULVWDTE-UHFFFAOYSA-O. The full InChI is InChI=1S/C28H21N3O4/c1-31-11-21-20(17-5-3-16-8-25-26(35-14-34-25)10-19(16)27(17)31)9-18(22(12-32)28(21)33-2)15-4-6-23-24(7-15)30-13-29-23/h3-11,13,32H,12,14H2,1-2H3/p+1.
What are the key properties of [3-(3H-benzimidazol-5-yl)-1-methoxy-12-methyl-[1,3]benzodioxolo[5,6-c]phenanthridin-12-ium-2-yl]methanol?
[3-(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 [3-(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 58064838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).