1,3-dioxolan-2-yl-[(6,11-dioxo-3H-naphtho[2,3-e]benzimidazol-2-yl)methyl]-dimethylazanium

C21H20N3O4+ — CID 87145529

IUPAC1,3-dioxolan-2-yl-[(6,11-dioxo-3H-naphtho[2,3-e]benzimidazol-2-yl)methyl]-dimethylazanium
SMILESC[N+](C)(Cc1nc2c3c(ccc2[nH]1)C(=O)c1ccccc1C3=O)C1OCCO1
InChIInChI=1S/C21H19N3O4/c1-24(2,21-27-9-10-28-21)11-16-22-15-8-7-14-17(18(15)23-16)20(26)13-6-4-3-5-12(13)19(14)25/h3-8,21H,9-11H2,1-2H3/p+1
InChIKeyFJSZVUJLEHSMJM-UHFFFAOYSA-O
MW378.41 g/mol
LogP2.25
Rot. Bonds3

About 1,3-dioxolan-2-yl-[(6,11-dioxo-3H-naphtho[2,3-e]benzimidazol-2-yl)methyl]-dimethylazanium

1,3-dioxolan-2-yl-[(6,11-dioxo-3H-naphtho[2,3-e]benzimidazol-2-yl)methyl]-dimethylazanium (PubChem CID 87145529) has the molecular formula C21H20N3O4+ and a molecular weight of 378.41 g/mol. Its IUPAC name is 1,3-dioxolan-2-yl-[(6,11-dioxo-3H-naphtho[2,3-e]benzimidazol-2-yl)methyl]-dimethylazanium.

Molecular Properties

Compound Name1,3-dioxolan-2-yl-[(6,11-dioxo-3H-naphtho[2,3-e]benzimidazol-2-yl)methyl]-dimethylazanium
PubChem CID87145529
Molecular FormulaC21H20N3O4+
Molecular Weight378.41 g/mol
Exact Mass378.14
IUPAC Name1,3-dioxolan-2-yl-[(6,11-dioxo-3H-naphtho[2,3-e]benzimidazol-2-yl)methyl]-dimethylazanium
SMILESC[N+](C)(Cc1nc2c3c(ccc2[nH]1)C(=O)c1ccccc1C3=O)C1OCCO1
InChIInChI=1S/C21H19N3O4/c1-24(2,21-27-9-10-28-21)11-16-22-15-8-7-14-17(18(15)23-16)20(26)13-6-4-3-5-12(13)19(14)25/h3-8,21H,9-11H2,1-2H3/p+1
InChIKeyFJSZVUJLEHSMJM-UHFFFAOYSA-O
XLogP2.25
TPSA81.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.41
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,3-dioxolan-2-yl-[(6,11-dioxo-3H-naphtho[2,3-e]benzimidazol-2-yl)methyl]-dimethylazanium?
The IUPAC name of 1,3-dioxolan-2-yl-[(6,11-dioxo-3H-naphtho[2,3-e]benzimidazol-2-yl)methyl]-dimethylazanium (CID 87145529) is 1,3-dioxolan-2-yl-[(6,11-dioxo-3H-naphtho[2,3-e]benzimidazol-2-yl)methyl]-dimethylazanium.
What is the SMILES notation for 1,3-dioxolan-2-yl-[(6,11-dioxo-3H-naphtho[2,3-e]benzimidazol-2-yl)methyl]-dimethylazanium?
The canonical SMILES for 1,3-dioxolan-2-yl-[(6,11-dioxo-3H-naphtho[2,3-e]benzimidazol-2-yl)methyl]-dimethylazanium is C[N+](C)(Cc1nc2c3c(ccc2[nH]1)C(=O)c1ccccc1C3=O)C1OCCO1.
What is the InChIKey of 1,3-dioxolan-2-yl-[(6,11-dioxo-3H-naphtho[2,3-e]benzimidazol-2-yl)methyl]-dimethylazanium?
The InChIKey is FJSZVUJLEHSMJM-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H19N3O4/c1-24(2,21-27-9-10-28-21)11-16-22-15-8-7-14-17(18(15)23-16)20(26)13-6-4-3-5-12(13)19(14)25/h3-8,21H,9-11H2,1-2H3/p+1.
What are the key properties of 1,3-dioxolan-2-yl-[(6,11-dioxo-3H-naphtho[2,3-e]benzimidazol-2-yl)methyl]-dimethylazanium?
1,3-dioxolan-2-yl-[(6,11-dioxo-3H-naphtho[2,3-e]benzimidazol-2-yl)methyl]-dimethylazanium has a molecular weight of 378.41 g/mol, XLogP of 2.25, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dioxolan-2-yl-[(6,11-dioxo-3H-naphtho[2,3-e]benzimidazol-2-yl)methyl]-dimethylazanium is sourced from PubChem (CID 87145529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).