1-(3-methylnonadecan-3-yl)-2,5-dihydrotetrazole

C21H44N4 — CID 138558370

IUPAC1-(3-methylnonadecan-3-yl)-2,5-dihydrotetrazole
SMILESCCCCCCCCCCCCCCCCC(C)(CC)N1CN=NN1
InChIInChI=1S/C21H44N4/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21(3,5-2)25-20-22-23-24-25/h4-20H2,1-3H3,(H,22,24)
InChIKeyDDTUJLSGTRFVMC-UHFFFAOYSA-N
MW352.61 g/mol
LogP7.17
Rot. Bonds17

About 1-(3-methylnonadecan-3-yl)-2,5-dihydrotetrazole

1-(3-methylnonadecan-3-yl)-2,5-dihydrotetrazole (PubChem CID 138558370) has the molecular formula C21H44N4 and a molecular weight of 352.61 g/mol. Its IUPAC name is 1-(3-methylnonadecan-3-yl)-2,5-dihydrotetrazole.

Molecular Properties

Compound Name1-(3-methylnonadecan-3-yl)-2,5-dihydrotetrazole
PubChem CID138558370
Molecular FormulaC21H44N4
Molecular Weight352.61 g/mol
Exact Mass352.36
IUPAC Name1-(3-methylnonadecan-3-yl)-2,5-dihydrotetrazole
SMILESCCCCCCCCCCCCCCCCC(C)(CC)N1CN=NN1
InChIInChI=1S/C21H44N4/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21(3,5-2)25-20-22-23-24-25/h4-20H2,1-3H3,(H,22,24)
InChIKeyDDTUJLSGTRFVMC-UHFFFAOYSA-N
XLogP7.17
TPSA39.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.61
LogP ≤ 57.17
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

1-(3-ethylhexadecan-3-yl)-2,5-dihydrotetrazole;1-hexadecan-3-yl-2,5-dihydrotetrazole;1-(3-methylhexadecan-3-yl)-2,5-dihydrotetrazole;1-(2-methylpentadecan-2-yl)-2,5-dihydrotetrazole;1-pentadecan-2-yl-2,5-dihydrotetrazole;1-tetradecyl-2,5-dihydrotetrazole
CID 159102652
1-(7-methyltetradecan-7-yl)-1,3-diazetidine
CID 139436879
2,2-dimethyltetradecanoic acid;1-(3-ethylheptadecan-3-yl)-2,5-dihydrotetrazole;1-heptadecan-3-yl-2,5-dihydrotetrazole;1-(3-methylheptadecan-3-yl)-2,5-dihydrotetrazole;1-(2-methylhexadecan-2-yl)-2,5-dihydrotetrazole;2-methyltetradecanoic acid
CID 159447276
1-(3-methyltridecan-3-yl)-2,3-dihydrotetrazole
CID 155688243
1-(7-methyltridecan-7-yl)pyrrolidine
CID 131990775
1-(6-methyldodecan-6-yl)pyrazolidin-3-amine
CID 170309506
4-(3-methylnonan-3-yl)-1,4-thiazinane 1,1-dioxide
CID 138503013
4-(7-methyltetradecan-7-yl)-1,2,4-triazole
CID 167267822
3-(3-ethylnonadecan-3-yl)-2,4-dihydrotriazole
CID 162044589
3-methylnonane-3-thiol
CID 170848773
3-ethyl-3-methyldodecane
CID 56619966
3-ethyl-3-methyldecane
CID 545661

Frequently Asked Questions

What is the IUPAC name of 1-(3-methylnonadecan-3-yl)-2,5-dihydrotetrazole?
The IUPAC name of 1-(3-methylnonadecan-3-yl)-2,5-dihydrotetrazole (CID 138558370) is 1-(3-methylnonadecan-3-yl)-2,5-dihydrotetrazole.
What is the SMILES notation for 1-(3-methylnonadecan-3-yl)-2,5-dihydrotetrazole?
The canonical SMILES for 1-(3-methylnonadecan-3-yl)-2,5-dihydrotetrazole is CCCCCCCCCCCCCCCCC(C)(CC)N1CN=NN1.
What is the InChIKey of 1-(3-methylnonadecan-3-yl)-2,5-dihydrotetrazole?
The InChIKey is DDTUJLSGTRFVMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H44N4/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21(3,5-2)25-20-22-23-24-25/h4-20H2,1-3H3,(H,22,24).
What are the key properties of 1-(3-methylnonadecan-3-yl)-2,5-dihydrotetrazole?
1-(3-methylnonadecan-3-yl)-2,5-dihydrotetrazole has a molecular weight of 352.61 g/mol, XLogP of 7.17, 17 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylnonadecan-3-yl)-2,5-dihydrotetrazole is sourced from PubChem (CID 138558370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).