1-(3-ethylicosan-3-yl)-2,3-dihydrotetrazole

C23H48N4 — CID 138558390

IUPAC1-(3-ethylicosan-3-yl)-2,3-dihydrotetrazole
SMILESCCCCCCCCCCCCCCCCCC(CC)(CC)N1C=NNN1
InChIInChI=1S/C23H48N4/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23(5-2,6-3)27-22-24-25-26-27/h22,25-26H,4-21H2,1-3H3
InChIKeyAEMHVORZLYXCMC-UHFFFAOYSA-N
MW380.67 g/mol
LogP7.07
Rot. Bonds19

About 1-(3-ethylicosan-3-yl)-2,3-dihydrotetrazole

1-(3-ethylicosan-3-yl)-2,3-dihydrotetrazole (PubChem CID 138558390) has the molecular formula C23H48N4 and a molecular weight of 380.67 g/mol. Its IUPAC name is 1-(3-ethylicosan-3-yl)-2,3-dihydrotetrazole.

Molecular Properties

Compound Name1-(3-ethylicosan-3-yl)-2,3-dihydrotetrazole
PubChem CID138558390
Molecular FormulaC23H48N4
Molecular Weight380.67 g/mol
Exact Mass380.39
IUPAC Name1-(3-ethylicosan-3-yl)-2,3-dihydrotetrazole
SMILESCCCCCCCCCCCCCCCCCC(CC)(CC)N1C=NNN1
InChIInChI=1S/C23H48N4/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23(5-2,6-3)27-22-24-25-26-27/h22,25-26H,4-21H2,1-3H3
InChIKeyAEMHVORZLYXCMC-UHFFFAOYSA-N
XLogP7.07
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.67
LogP ≤ 57.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(3-methyltridecan-3-yl)-2,3-dihydrotetrazole
CID 155688243
1-hexadecyl-2,3-dihydrotetrazole
CID 138558411
3-(3-ethylnonadecan-3-yl)-2,4-dihydrotriazole
CID 162044589
1-(3-ethyloctadecan-3-yl)-1,2,4-triazole
CID 161095642
1,1,1-tribromononadecane
CID 118275809
1,1,1-tribromopentadecane
CID 118275781
12-bromo-12-undecyltricosane
CID 88743185
octadecyltetrazetidine
CID 150793790
19-hexadecyl-19-nonylnonatriacontane
CID 90913331
6,6-dipentylpentadecane
CID 152650171
tri(nonyl)borane
CID 12793706
9,9-dioctyloctadecane
CID 19690418

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethylicosan-3-yl)-2,3-dihydrotetrazole?
The IUPAC name of 1-(3-ethylicosan-3-yl)-2,3-dihydrotetrazole (CID 138558390) is 1-(3-ethylicosan-3-yl)-2,3-dihydrotetrazole.
What is the SMILES notation for 1-(3-ethylicosan-3-yl)-2,3-dihydrotetrazole?
The canonical SMILES for 1-(3-ethylicosan-3-yl)-2,3-dihydrotetrazole is CCCCCCCCCCCCCCCCCC(CC)(CC)N1C=NNN1.
What is the InChIKey of 1-(3-ethylicosan-3-yl)-2,3-dihydrotetrazole?
The InChIKey is AEMHVORZLYXCMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H48N4/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23(5-2,6-3)27-22-24-25-26-27/h22,25-26H,4-21H2,1-3H3.
What are the key properties of 1-(3-ethylicosan-3-yl)-2,3-dihydrotetrazole?
1-(3-ethylicosan-3-yl)-2,3-dihydrotetrazole has a molecular weight of 380.67 g/mol, XLogP of 7.07, 19 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethylicosan-3-yl)-2,3-dihydrotetrazole is sourced from PubChem (CID 138558390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).