1-(benzotriazol-1-yl)-1-dimethylazaniumylidene-N,N-dimethylmethanamine oxide

C11H16N5O+ — CID 57230359

IUPAC1-(benzotriazol-1-yl)-1-dimethylazaniumylidene-N,N-dimethylmethanamine oxide
SMILESC[N+](C)=C(n1nnc2ccccc21)[N+](C)(C)[O-]
InChIInChI=1S/C11H16N5O/c1-14(2)11(16(3,4)17)15-10-8-6-5-7-9(10)12-13-15/h5-8H,1-4H3/q+1
InChIKeyPJKQTODIDCSBDW-UHFFFAOYSA-N
MW234.28 g/mol
LogP0.48
Rot. Bonds

About 1-(benzotriazol-1-yl)-1-dimethylazaniumylidene-N,N-dimethylmethanamine oxide

1-(benzotriazol-1-yl)-1-dimethylazaniumylidene-N,N-dimethylmethanamine oxide (PubChem CID 57230359) has the molecular formula C11H16N5O+ and a molecular weight of 234.28 g/mol. Its IUPAC name is 1-(benzotriazol-1-yl)-1-dimethylazaniumylidene-N,N-dimethylmethanamine oxide.

Molecular Properties

Compound Name1-(benzotriazol-1-yl)-1-dimethylazaniumylidene-N,N-dimethylmethanamine oxide
PubChem CID57230359
Molecular FormulaC11H16N5O+
Molecular Weight234.28 g/mol
Exact Mass234.13
IUPAC Name1-(benzotriazol-1-yl)-1-dimethylazaniumylidene-N,N-dimethylmethanamine oxide
SMILESC[N+](C)=C(n1nnc2ccccc21)[N+](C)(C)[O-]
InChIInChI=1S/C11H16N5O/c1-14(2)11(16(3,4)17)15-10-8-6-5-7-9(10)12-13-15/h5-8H,1-4H3/q+1
InChIKeyPJKQTODIDCSBDW-UHFFFAOYSA-N
XLogP0.48
TPSA56.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.28
LogP ≤ 50.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', '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-(benzotriazol-1-yl)-1-dimethylazaniumylidene-N,N-dimethylmethanamine oxide?
The IUPAC name of 1-(benzotriazol-1-yl)-1-dimethylazaniumylidene-N,N-dimethylmethanamine oxide (CID 57230359) is 1-(benzotriazol-1-yl)-1-dimethylazaniumylidene-N,N-dimethylmethanamine oxide.
What is the SMILES notation for 1-(benzotriazol-1-yl)-1-dimethylazaniumylidene-N,N-dimethylmethanamine oxide?
The canonical SMILES for 1-(benzotriazol-1-yl)-1-dimethylazaniumylidene-N,N-dimethylmethanamine oxide is C[N+](C)=C(n1nnc2ccccc21)[N+](C)(C)[O-].
What is the InChIKey of 1-(benzotriazol-1-yl)-1-dimethylazaniumylidene-N,N-dimethylmethanamine oxide?
The InChIKey is PJKQTODIDCSBDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N5O/c1-14(2)11(16(3,4)17)15-10-8-6-5-7-9(10)12-13-15/h5-8H,1-4H3/q+1.
What are the key properties of 1-(benzotriazol-1-yl)-1-dimethylazaniumylidene-N,N-dimethylmethanamine oxide?
1-(benzotriazol-1-yl)-1-dimethylazaniumylidene-N,N-dimethylmethanamine oxide has a molecular weight of 234.28 g/mol, XLogP of 0.48, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzotriazol-1-yl)-1-dimethylazaniumylidene-N,N-dimethylmethanamine oxide is sourced from PubChem (CID 57230359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).