6,6-dimethyl-N-phenyl-2,4,5,7-tetrahydrobenzotriazol-3-ium-4-amine

C14H19N4+ — CID 173046235

IUPAC6,6-dimethyl-N-phenyl-2,4,5,7-tetrahydrobenzotriazol-3-ium-4-amine
SMILESCC1(C)Cc2n[nH][nH+]c2C(Nc2ccccc2)C1
InChIInChI=1S/C14H18N4/c1-14(2)8-11(13-12(9-14)16-18-17-13)15-10-6-4-3-5-7-10/h3-7,11,15H,8-9H2,1-2H3,(H,16,17,18)/p+1
InChIKeyXDLOUKJHVWVCGZ-UHFFFAOYSA-O
MW243.33 g/mol
LogP2.35
Rot. Bonds2

About 6,6-dimethyl-N-phenyl-2,4,5,7-tetrahydrobenzotriazol-3-ium-4-amine

6,6-dimethyl-N-phenyl-2,4,5,7-tetrahydrobenzotriazol-3-ium-4-amine (PubChem CID 173046235) has the molecular formula C14H19N4+ and a molecular weight of 243.33 g/mol. Its IUPAC name is 6,6-dimethyl-N-phenyl-2,4,5,7-tetrahydrobenzotriazol-3-ium-4-amine.

Molecular Properties

Compound Name6,6-dimethyl-N-phenyl-2,4,5,7-tetrahydrobenzotriazol-3-ium-4-amine
PubChem CID173046235
Molecular FormulaC14H19N4+
Molecular Weight243.33 g/mol
Exact Mass243.16
IUPAC Name6,6-dimethyl-N-phenyl-2,4,5,7-tetrahydrobenzotriazol-3-ium-4-amine
SMILESCC1(C)Cc2n[nH][nH+]c2C(Nc2ccccc2)C1
InChIInChI=1S/C14H18N4/c1-14(2)8-11(13-12(9-14)16-18-17-13)15-10-6-4-3-5-7-10/h3-7,11,15H,8-9H2,1-2H3,(H,16,17,18)/p+1
InChIKeyXDLOUKJHVWVCGZ-UHFFFAOYSA-O
XLogP2.35
TPSA54.85 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.33
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6,6-dimethyl-N-phenyl-2,4,5,7-tetrahydrobenzotriazol-3-ium-4-amine?
The IUPAC name of 6,6-dimethyl-N-phenyl-2,4,5,7-tetrahydrobenzotriazol-3-ium-4-amine (CID 173046235) is 6,6-dimethyl-N-phenyl-2,4,5,7-tetrahydrobenzotriazol-3-ium-4-amine.
What is the SMILES notation for 6,6-dimethyl-N-phenyl-2,4,5,7-tetrahydrobenzotriazol-3-ium-4-amine?
The canonical SMILES for 6,6-dimethyl-N-phenyl-2,4,5,7-tetrahydrobenzotriazol-3-ium-4-amine is CC1(C)Cc2n[nH][nH+]c2C(Nc2ccccc2)C1.
What is the InChIKey of 6,6-dimethyl-N-phenyl-2,4,5,7-tetrahydrobenzotriazol-3-ium-4-amine?
The InChIKey is XDLOUKJHVWVCGZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C14H18N4/c1-14(2)8-11(13-12(9-14)16-18-17-13)15-10-6-4-3-5-7-10/h3-7,11,15H,8-9H2,1-2H3,(H,16,17,18)/p+1.
What are the key properties of 6,6-dimethyl-N-phenyl-2,4,5,7-tetrahydrobenzotriazol-3-ium-4-amine?
6,6-dimethyl-N-phenyl-2,4,5,7-tetrahydrobenzotriazol-3-ium-4-amine has a molecular weight of 243.33 g/mol, XLogP of 2.35, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6-dimethyl-N-phenyl-2,4,5,7-tetrahydrobenzotriazol-3-ium-4-amine is sourced from PubChem (CID 173046235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).