(4-hexadecyltriazol-4-yl)methanamine;hydrobromide

C19H39BrN4 — CID 175545251

IUPAC(4-hexadecyltriazol-4-yl)methanamine;hydrobromide
SMILESBr.CCCCCCCCCCCCCCCCC1(CN)C=NN=N1
InChIInChI=1S/C19H38N4.BrH/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19(17-20)18-21-23-22-19;/h18H,2-17,20H2,1H3;1H
InChIKeyRKLRGFQMXKEQAF-UHFFFAOYSA-N
MW403.45 g/mol
LogP6.58
Rot. Bonds16

About (4-hexadecyltriazol-4-yl)methanamine;hydrobromide

(4-hexadecyltriazol-4-yl)methanamine;hydrobromide (PubChem CID 175545251) has the molecular formula C19H39BrN4 and a molecular weight of 403.45 g/mol. Its IUPAC name is (4-hexadecyltriazol-4-yl)methanamine;hydrobromide.

Molecular Properties

Compound Name(4-hexadecyltriazol-4-yl)methanamine;hydrobromide
PubChem CID175545251
Molecular FormulaC19H39BrN4
Molecular Weight403.45 g/mol
Exact Mass402.24
IUPAC Name(4-hexadecyltriazol-4-yl)methanamine;hydrobromide
SMILESBr.CCCCCCCCCCCCCCCCC1(CN)C=NN=N1
InChIInChI=1S/C19H38N4.BrH/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19(17-20)18-21-23-22-19;/h18H,2-17,20H2,1H3;1H
InChIKeyRKLRGFQMXKEQAF-UHFFFAOYSA-N
XLogP6.58
TPSA63.10 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.45
LogP ≤ 56.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5,5-dihexyltetrazole
CID 69386804
3,3-dipentylpyrazole
CID 68635584
hexadecane;methanamine;hydrobromide
CID 175276433
undecane;dihydrobromide
CID 172838591
5-methyl-5-pentyltetrazole
CID 69382844
pentadecan-1-amine;hydrobromide
CID 173087623
tetracosan-1-amine;hydrobromide
CID 175600580
decane;methanamine
CID 159574300
methanamine;tris(octane)
CID 173014836
heptadecane;hydrazine
CID 174880698
azane;bis(octadecane);hydrobromide
CID 174053735
icosane;phosphane;hydrobromide
CID 172836983

Frequently Asked Questions

What is the IUPAC name of (4-hexadecyltriazol-4-yl)methanamine;hydrobromide?
The IUPAC name of (4-hexadecyltriazol-4-yl)methanamine;hydrobromide (CID 175545251) is (4-hexadecyltriazol-4-yl)methanamine;hydrobromide.
What is the SMILES notation for (4-hexadecyltriazol-4-yl)methanamine;hydrobromide?
The canonical SMILES for (4-hexadecyltriazol-4-yl)methanamine;hydrobromide is Br.CCCCCCCCCCCCCCCCC1(CN)C=NN=N1.
What is the InChIKey of (4-hexadecyltriazol-4-yl)methanamine;hydrobromide?
The InChIKey is RKLRGFQMXKEQAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H38N4.BrH/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19(17-20)18-21-23-22-19;/h18H,2-17,20H2,1H3;1H.
What are the key properties of (4-hexadecyltriazol-4-yl)methanamine;hydrobromide?
(4-hexadecyltriazol-4-yl)methanamine;hydrobromide has a molecular weight of 403.45 g/mol, XLogP of 6.58, 16 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-hexadecyltriazol-4-yl)methanamine;hydrobromide is sourced from PubChem (CID 175545251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).