butane;2,3-dimethylbenzo[e]benzotriazol-3-ium

C16H22N3+ — CID 90694366

IUPACbutane;2,3-dimethylbenzo[e]benzotriazol-3-ium
SMILESCCCC.Cn1nc2c3ccccc3ccc2[n+]1C
InChIInChI=1S/C12H12N3.C4H10/c1-14-11-8-7-9-5-3-4-6-10(9)12(11)13-15(14)2;1-3-4-2/h3-8H,1-2H3;3-4H2,1-2H3/q+1;
InChIKeyHVXJHKJSZRZLBV-UHFFFAOYSA-N
MW256.37 g/mol
LogP3.36
Rot. Bonds1

About butane;2,3-dimethylbenzo[e]benzotriazol-3-ium

butane;2,3-dimethylbenzo[e]benzotriazol-3-ium (PubChem CID 90694366) has the molecular formula C16H22N3+ and a molecular weight of 256.37 g/mol. Its IUPAC name is butane;2,3-dimethylbenzo[e]benzotriazol-3-ium.

Molecular Properties

Compound Namebutane;2,3-dimethylbenzo[e]benzotriazol-3-ium
PubChem CID90694366
Molecular FormulaC16H22N3+
Molecular Weight256.37 g/mol
Exact Mass256.18
IUPAC Namebutane;2,3-dimethylbenzo[e]benzotriazol-3-ium
SMILESCCCC.Cn1nc2c3ccccc3ccc2[n+]1C
InChIInChI=1S/C12H12N3.C4H10/c1-14-11-8-7-9-5-3-4-6-10(9)12(11)13-15(14)2;1-3-4-2/h3-8H,1-2H3;3-4H2,1-2H3/q+1;
InChIKeyHVXJHKJSZRZLBV-UHFFFAOYSA-N
XLogP3.36
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.37
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of butane;2,3-dimethylbenzo[e]benzotriazol-3-ium?
The IUPAC name of butane;2,3-dimethylbenzo[e]benzotriazol-3-ium (CID 90694366) is butane;2,3-dimethylbenzo[e]benzotriazol-3-ium.
What is the SMILES notation for butane;2,3-dimethylbenzo[e]benzotriazol-3-ium?
The canonical SMILES for butane;2,3-dimethylbenzo[e]benzotriazol-3-ium is CCCC.Cn1nc2c3ccccc3ccc2[n+]1C.
What is the InChIKey of butane;2,3-dimethylbenzo[e]benzotriazol-3-ium?
The InChIKey is HVXJHKJSZRZLBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N3.C4H10/c1-14-11-8-7-9-5-3-4-6-10(9)12(11)13-15(14)2;1-3-4-2/h3-8H,1-2H3;3-4H2,1-2H3/q+1;.
What are the key properties of butane;2,3-dimethylbenzo[e]benzotriazol-3-ium?
butane;2,3-dimethylbenzo[e]benzotriazol-3-ium has a molecular weight of 256.37 g/mol, XLogP of 3.36, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for butane;2,3-dimethylbenzo[e]benzotriazol-3-ium is sourced from PubChem (CID 90694366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).