1,3-dibutylbenzotriazol-3-ium bromide

C14H22BrN3 — CID 15639330

IUPAC1,3-dibutylbenzotriazol-3-ium bromide
SMILESCCCCn1n[n+](CCCC)c2ccccc21.[Br-]
InChIInChI=1S/C14H22N3.BrH/c1-3-5-11-16-13-9-7-8-10-14(13)17(15-16)12-6-4-2;/h7-10H,3-6,11-12H2,1-2H3;1H/q+1;/p-1
InChIKeyDPQLWBZAWUYOAQ-UHFFFAOYSA-M
MW312.25 g/mol
LogP-0.07
Rot. Bonds6

About 1,3-dibutylbenzotriazol-3-ium bromide

1,3-dibutylbenzotriazol-3-ium bromide (PubChem CID 15639330) has the molecular formula C14H22BrN3 and a molecular weight of 312.25 g/mol. Its IUPAC name is 1,3-dibutylbenzotriazol-3-ium bromide.

Molecular Properties

Compound Name1,3-dibutylbenzotriazol-3-ium bromide
PubChem CID15639330
Molecular FormulaC14H22BrN3
Molecular Weight312.25 g/mol
Exact Mass311.10
IUPAC Name1,3-dibutylbenzotriazol-3-ium bromide
SMILESCCCCn1n[n+](CCCC)c2ccccc21.[Br-]
InChIInChI=1S/C14H22N3.BrH/c1-3-5-11-16-13-9-7-8-10-14(13)17(15-16)12-6-4-2;/h7-10H,3-6,11-12H2,1-2H3;1H/q+1;/p-1
InChIKeyDPQLWBZAWUYOAQ-UHFFFAOYSA-M
XLogP-0.07
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.25
LogP ≤ 5-0.07
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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Related Compounds

CID 25902
CID 25902
CID 563218
CID 563218
CID 313450
CID 313450
CID 521212
CID 521212
CID 136693
CID 136693
CID 563322
CID 563322
CID 27939
CID 27939
CID 2913712
CID 2913712
CID 87784
CID 87784
CID 224169
CID 224169
CID 684169
CID 684169
CID 786302
CID 786302

Frequently Asked Questions

What is the IUPAC name of 1,3-dibutylbenzotriazol-3-ium bromide?
The IUPAC name of 1,3-dibutylbenzotriazol-3-ium bromide (CID 15639330) is 1,3-dibutylbenzotriazol-3-ium bromide.
What is the SMILES notation for 1,3-dibutylbenzotriazol-3-ium bromide?
The canonical SMILES for 1,3-dibutylbenzotriazol-3-ium bromide is CCCCn1n[n+](CCCC)c2ccccc21.[Br-].
What is the InChIKey of 1,3-dibutylbenzotriazol-3-ium bromide?
The InChIKey is DPQLWBZAWUYOAQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H22N3.BrH/c1-3-5-11-16-13-9-7-8-10-14(13)17(15-16)12-6-4-2;/h7-10H,3-6,11-12H2,1-2H3;1H/q+1;/p-1.
What are the key properties of 1,3-dibutylbenzotriazol-3-ium bromide?
1,3-dibutylbenzotriazol-3-ium bromide has a molecular weight of 312.25 g/mol, XLogP of -0.07, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dibutylbenzotriazol-3-ium bromide is sourced from PubChem (CID 15639330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).