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

C28H22N3O4+ — CID 58064909

IUPAC[5-(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(cc3cc(-c3ccc5nc[nH]c5c3)c21)OCO4
InChIInChI=1S/C28H21N3O4/c1-31-11-21-18(5-3-16(12-32)28(21)33-2)26-19(15-4-6-22-23(8-15)30-13-29-22)7-17-9-24-25(35-14-34-24)10-20(17)27(26)31/h3-11,13,32H,12,14H2,1-2H3/p+1
InChIKeyKSIRUNPXYOVWMT-UHFFFAOYSA-O
MW464.50 g/mol
LogP4.74
Rot. Bonds3

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

[5-(3H-benzimidazol-5-yl)-1-methoxy-12-methyl-[1,3]benzodioxolo[5,6-c]phenanthridin-12-ium-2-yl]methanol (PubChem CID 58064909) has the molecular formula C28H22N3O4+ and a molecular weight of 464.50 g/mol. Its IUPAC name is [5-(3H-benzimidazol-5-yl)-1-methoxy-12-methyl-[1,3]benzodioxolo[5,6-c]phenanthridin-12-ium-2-yl]methanol.

Molecular Properties

Compound Name[5-(3H-benzimidazol-5-yl)-1-methoxy-12-methyl-[1,3]benzodioxolo[5,6-c]phenanthridin-12-ium-2-yl]methanol
PubChem CID58064909
Molecular FormulaC28H22N3O4+
Molecular Weight464.50 g/mol
Exact Mass464.16
IUPAC Name[5-(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(cc3cc(-c3ccc5nc[nH]c5c3)c21)OCO4
InChIInChI=1S/C28H21N3O4/c1-31-11-21-18(5-3-16(12-32)28(21)33-2)26-19(15-4-6-22-23(8-15)30-13-29-22)7-17-9-24-25(35-14-34-24)10-20(17)27(26)31/h3-11,13,32H,12,14H2,1-2H3/p+1
InChIKeyKSIRUNPXYOVWMT-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 [5-(3H-benzimidazol-5-yl)-1-methoxy-12-methyl-[1,3]benzodioxolo[5,6-c]phenanthridin-12-ium-2-yl]methanol?
The IUPAC name of [5-(3H-benzimidazol-5-yl)-1-methoxy-12-methyl-[1,3]benzodioxolo[5,6-c]phenanthridin-12-ium-2-yl]methanol (CID 58064909) is [5-(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 [5-(3H-benzimidazol-5-yl)-1-methoxy-12-methyl-[1,3]benzodioxolo[5,6-c]phenanthridin-12-ium-2-yl]methanol?
The canonical SMILES for [5-(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(cc3cc(-c3ccc5nc[nH]c5c3)c21)OCO4.
What is the InChIKey of [5-(3H-benzimidazol-5-yl)-1-methoxy-12-methyl-[1,3]benzodioxolo[5,6-c]phenanthridin-12-ium-2-yl]methanol?
The InChIKey is KSIRUNPXYOVWMT-UHFFFAOYSA-O. The full InChI is InChI=1S/C28H21N3O4/c1-31-11-21-18(5-3-16(12-32)28(21)33-2)26-19(15-4-6-22-23(8-15)30-13-29-22)7-17-9-24-25(35-14-34-24)10-20(17)27(26)31/h3-11,13,32H,12,14H2,1-2H3/p+1.
What are the key properties of [5-(3H-benzimidazol-5-yl)-1-methoxy-12-methyl-[1,3]benzodioxolo[5,6-c]phenanthridin-12-ium-2-yl]methanol?
[5-(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 [5-(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 58064909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).