5-amino-1,3-dimethylbenzimidazol-2-one;(1,3-dimethyl-2-oxobenzimidazol-5-yl)-methoxy-oxoazanium

C19H23N6O4+ — CID 161184176

IUPAC5-amino-1,3-dimethylbenzimidazol-2-one;(1,3-dimethyl-2-oxobenzimidazol-5-yl)-methoxy-oxoazanium
SMILESCO[N+](=O)c1ccc2c(c1)n(C)c(=O)n2C.Cn1c(=O)n(C)c2cc(N)ccc21
InChIInChI=1S/C10H12N3O3.C9H11N3O/c1-11-8-5-4-7(13(15)16-3)6-9(8)12(2)10(11)14;1-11-7-4-3-6(10)5-8(7)12(2)9(11)13/h4-6H,1-3H3;3-5H,10H2,1-2H3/q+1;
InChIKeyUSWDUWZJYLQRRS-UHFFFAOYSA-N
MW399.43 g/mol
LogP1.31
Rot. Bonds2

About 5-amino-1,3-dimethylbenzimidazol-2-one;(1,3-dimethyl-2-oxobenzimidazol-5-yl)-methoxy-oxoazanium

5-amino-1,3-dimethylbenzimidazol-2-one;(1,3-dimethyl-2-oxobenzimidazol-5-yl)-methoxy-oxoazanium (PubChem CID 161184176) has the molecular formula C19H23N6O4+ and a molecular weight of 399.43 g/mol. Its IUPAC name is 5-amino-1,3-dimethylbenzimidazol-2-one;(1,3-dimethyl-2-oxobenzimidazol-5-yl)-methoxy-oxoazanium.

Molecular Properties

Compound Name5-amino-1,3-dimethylbenzimidazol-2-one;(1,3-dimethyl-2-oxobenzimidazol-5-yl)-methoxy-oxoazanium
PubChem CID161184176
Molecular FormulaC19H23N6O4+
Molecular Weight399.43 g/mol
Exact Mass399.18
IUPAC Name5-amino-1,3-dimethylbenzimidazol-2-one;(1,3-dimethyl-2-oxobenzimidazol-5-yl)-methoxy-oxoazanium
SMILESCO[N+](=O)c1ccc2c(c1)n(C)c(=O)n2C.Cn1c(=O)n(C)c2cc(N)ccc21
InChIInChI=1S/C10H12N3O3.C9H11N3O/c1-11-8-5-4-7(13(15)16-3)6-9(8)12(2)10(11)14;1-11-7-4-3-6(10)5-8(7)12(2)9(11)13/h4-6H,1-3H3;3-5H,10H2,1-2H3/q+1;
InChIKeyUSWDUWZJYLQRRS-UHFFFAOYSA-N
XLogP1.31
TPSA109.19 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.43
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-amino-1,3-dimethylbenzimidazol-2-one;(1,3-dimethyl-2-oxobenzimidazol-5-yl)-methoxy-oxoazanium?
The IUPAC name of 5-amino-1,3-dimethylbenzimidazol-2-one;(1,3-dimethyl-2-oxobenzimidazol-5-yl)-methoxy-oxoazanium (CID 161184176) is 5-amino-1,3-dimethylbenzimidazol-2-one;(1,3-dimethyl-2-oxobenzimidazol-5-yl)-methoxy-oxoazanium.
What is the SMILES notation for 5-amino-1,3-dimethylbenzimidazol-2-one;(1,3-dimethyl-2-oxobenzimidazol-5-yl)-methoxy-oxoazanium?
The canonical SMILES for 5-amino-1,3-dimethylbenzimidazol-2-one;(1,3-dimethyl-2-oxobenzimidazol-5-yl)-methoxy-oxoazanium is CO[N+](=O)c1ccc2c(c1)n(C)c(=O)n2C.Cn1c(=O)n(C)c2cc(N)ccc21.
What is the InChIKey of 5-amino-1,3-dimethylbenzimidazol-2-one;(1,3-dimethyl-2-oxobenzimidazol-5-yl)-methoxy-oxoazanium?
The InChIKey is USWDUWZJYLQRRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N3O3.C9H11N3O/c1-11-8-5-4-7(13(15)16-3)6-9(8)12(2)10(11)14;1-11-7-4-3-6(10)5-8(7)12(2)9(11)13/h4-6H,1-3H3;3-5H,10H2,1-2H3/q+1;.
What are the key properties of 5-amino-1,3-dimethylbenzimidazol-2-one;(1,3-dimethyl-2-oxobenzimidazol-5-yl)-methoxy-oxoazanium?
5-amino-1,3-dimethylbenzimidazol-2-one;(1,3-dimethyl-2-oxobenzimidazol-5-yl)-methoxy-oxoazanium has a molecular weight of 399.43 g/mol, XLogP of 1.31, 2 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-1,3-dimethylbenzimidazol-2-one;(1,3-dimethyl-2-oxobenzimidazol-5-yl)-methoxy-oxoazanium is sourced from PubChem (CID 161184176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).