N,N,N',N'-tetramethyl-1-(3-oxidobenzotriazol-3-ium-1-yl)methanediamine

C11H17N5O — CID 20750678

IUPACN,N,N',N'-tetramethyl-1-(3-oxidobenzotriazol-3-ium-1-yl)methanediamine
SMILESCN(C)C(N(C)C)n1n[n+]([O-])c2ccccc21
InChIInChI=1S/C11H17N5O/c1-13(2)11(14(3)4)15-9-7-5-6-8-10(9)16(17)12-15/h5-8,11H,1-4H3
InChIKeyKMUDDYPYJSMIIR-UHFFFAOYSA-N
MW235.29 g/mol
LogP0.25
Rot. Bonds3

About N,N,N',N'-tetramethyl-1-(3-oxidobenzotriazol-3-ium-1-yl)methanediamine

N,N,N',N'-tetramethyl-1-(3-oxidobenzotriazol-3-ium-1-yl)methanediamine (PubChem CID 20750678) has the molecular formula C11H17N5O and a molecular weight of 235.29 g/mol. Its IUPAC name is N,N,N',N'-tetramethyl-1-(3-oxidobenzotriazol-3-ium-1-yl)methanediamine.

Molecular Properties

Compound NameN,N,N',N'-tetramethyl-1-(3-oxidobenzotriazol-3-ium-1-yl)methanediamine
PubChem CID20750678
Molecular FormulaC11H17N5O
Molecular Weight235.29 g/mol
Exact Mass235.14
IUPAC NameN,N,N',N'-tetramethyl-1-(3-oxidobenzotriazol-3-ium-1-yl)methanediamine
SMILESCN(C)C(N(C)C)n1n[n+]([O-])c2ccccc21
InChIInChI=1S/C11H17N5O/c1-13(2)11(14(3)4)15-9-7-5-6-8-10(9)16(17)12-15/h5-8,11H,1-4H3
InChIKeyKMUDDYPYJSMIIR-UHFFFAOYSA-N
XLogP0.25
TPSA51.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.29
LogP ≤ 50.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N,N,N',N'-tetramethyl-1-(3-oxidobenzotriazol-3-ium-1-yl)methanediamine?
The IUPAC name of N,N,N',N'-tetramethyl-1-(3-oxidobenzotriazol-3-ium-1-yl)methanediamine (CID 20750678) is N,N,N',N'-tetramethyl-1-(3-oxidobenzotriazol-3-ium-1-yl)methanediamine.
What is the SMILES notation for N,N,N',N'-tetramethyl-1-(3-oxidobenzotriazol-3-ium-1-yl)methanediamine?
The canonical SMILES for N,N,N',N'-tetramethyl-1-(3-oxidobenzotriazol-3-ium-1-yl)methanediamine is CN(C)C(N(C)C)n1n[n+]([O-])c2ccccc21.
What is the InChIKey of N,N,N',N'-tetramethyl-1-(3-oxidobenzotriazol-3-ium-1-yl)methanediamine?
The InChIKey is KMUDDYPYJSMIIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N5O/c1-13(2)11(14(3)4)15-9-7-5-6-8-10(9)16(17)12-15/h5-8,11H,1-4H3.
What are the key properties of N,N,N',N'-tetramethyl-1-(3-oxidobenzotriazol-3-ium-1-yl)methanediamine?
N,N,N',N'-tetramethyl-1-(3-oxidobenzotriazol-3-ium-1-yl)methanediamine has a molecular weight of 235.29 g/mol, XLogP of 0.25, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N,N',N'-tetramethyl-1-(3-oxidobenzotriazol-3-ium-1-yl)methanediamine is sourced from PubChem (CID 20750678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).