benzotriazol-1-ylmethyl-dimethyl-propan-2-ylazanium

C12H19N4+ — CID 135373003

IUPACbenzotriazol-1-ylmethyl-dimethyl-propan-2-ylazanium
SMILESCC(C)[N+](C)(C)Cn1nnc2ccccc21
InChIInChI=1S/C12H19N4/c1-10(2)16(3,4)9-15-12-8-6-5-7-11(12)13-14-15/h5-8,10H,9H2,1-4H3/q+1
InChIKeyRDBAXXBXOHGBJX-UHFFFAOYSA-N
MW219.31 g/mol
LogP1.87
Rot. Bonds3

About benzotriazol-1-ylmethyl-dimethyl-propan-2-ylazanium

benzotriazol-1-ylmethyl-dimethyl-propan-2-ylazanium (PubChem CID 135373003) has the molecular formula C12H19N4+ and a molecular weight of 219.31 g/mol. Its IUPAC name is benzotriazol-1-ylmethyl-dimethyl-propan-2-ylazanium.

Molecular Properties

Compound Namebenzotriazol-1-ylmethyl-dimethyl-propan-2-ylazanium
PubChem CID135373003
Molecular FormulaC12H19N4+
Molecular Weight219.31 g/mol
Exact Mass219.16
IUPAC Namebenzotriazol-1-ylmethyl-dimethyl-propan-2-ylazanium
SMILESCC(C)[N+](C)(C)Cn1nnc2ccccc21
InChIInChI=1S/C12H19N4/c1-10(2)16(3,4)9-15-12-8-6-5-7-11(12)13-14-15/h5-8,10H,9H2,1-4H3/q+1
InChIKeyRDBAXXBXOHGBJX-UHFFFAOYSA-N
XLogP1.87
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.31
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

3-(benzotriazol-1-yl)-2-methylpropan-1-amine
CID 62448363
1-(propan-2-ylsulfonylmethyl)benzotriazole
CID 5096339
(2S)-3-(benzotriazol-1-yl)-2-methylpropanamide
CID 139088366
1-(benzotriazol-1-yl)-N-methoxymethanamine
CID 130251887
1-[6-(benzotriazol-1-yl)hexyl]benzotriazole
CID 3740271
3-(benzotriazol-1-yl)propane-1,1-diol
CID 66686231
1-(2-methylsulfanylethyl)benzotriazole
CID 131018915
1-(benzotriazol-1-ylmethylsulfinylmethyl)benzotriazole
CID 3765882
1-[[4-(benzotriazol-1-ylmethyl)piperazine-1,4-diium-1-yl]methyl]benzotriazole
CID 5080622
2-(benzotriazol-1-yl)acetonitrile
CID 139073743
1-(butylselanylmethyl)benzotriazole
CID 10635572
1-tridecylbenzotriazole
CID 21059042

Frequently Asked Questions

What is the IUPAC name of benzotriazol-1-ylmethyl-dimethyl-propan-2-ylazanium?
The IUPAC name of benzotriazol-1-ylmethyl-dimethyl-propan-2-ylazanium (CID 135373003) is benzotriazol-1-ylmethyl-dimethyl-propan-2-ylazanium.
What is the SMILES notation for benzotriazol-1-ylmethyl-dimethyl-propan-2-ylazanium?
The canonical SMILES for benzotriazol-1-ylmethyl-dimethyl-propan-2-ylazanium is CC(C)[N+](C)(C)Cn1nnc2ccccc21.
What is the InChIKey of benzotriazol-1-ylmethyl-dimethyl-propan-2-ylazanium?
The InChIKey is RDBAXXBXOHGBJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N4/c1-10(2)16(3,4)9-15-12-8-6-5-7-11(12)13-14-15/h5-8,10H,9H2,1-4H3/q+1.
What are the key properties of benzotriazol-1-ylmethyl-dimethyl-propan-2-ylazanium?
benzotriazol-1-ylmethyl-dimethyl-propan-2-ylazanium has a molecular weight of 219.31 g/mol, XLogP of 1.87, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzotriazol-1-ylmethyl-dimethyl-propan-2-ylazanium is sourced from PubChem (CID 135373003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).