(5-octadecyl-1,2,4-triazol-3-ylidene)azanium

C20H39N4+ — CID 57073340

IUPAC(5-octadecyl-1,2,4-triazol-3-ylidene)azanium
SMILESCCCCCCCCCCCCCCCCCCC1=NC(=[NH2+])N=N1
InChIInChI=1S/C20H38N4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-20(21)24-23-19/h21H,2-18H2,1H3/p+1
InChIKeyBKLFQCDPWQMGHO-UHFFFAOYSA-O
MW335.56 g/mol
LogP5.62
Rot. Bonds17

About (5-octadecyl-1,2,4-triazol-3-ylidene)azanium

(5-octadecyl-1,2,4-triazol-3-ylidene)azanium (PubChem CID 57073340) has the molecular formula C20H39N4+ and a molecular weight of 335.56 g/mol. Its IUPAC name is (5-octadecyl-1,2,4-triazol-3-ylidene)azanium.

Molecular Properties

Compound Name(5-octadecyl-1,2,4-triazol-3-ylidene)azanium
PubChem CID57073340
Molecular FormulaC20H39N4+
Molecular Weight335.56 g/mol
Exact Mass335.32
IUPAC Name(5-octadecyl-1,2,4-triazol-3-ylidene)azanium
SMILESCCCCCCCCCCCCCCCCCCC1=NC(=[NH2+])N=N1
InChIInChI=1S/C20H38N4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-20(21)24-23-19/h21H,2-18H2,1H3/p+1
InChIKeyBKLFQCDPWQMGHO-UHFFFAOYSA-O
XLogP5.62
TPSA62.67 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds17
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500335.56
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5-octadecyl-1,2,4-triazol-3-ylidene)azanium?
The IUPAC name of (5-octadecyl-1,2,4-triazol-3-ylidene)azanium (CID 57073340) is (5-octadecyl-1,2,4-triazol-3-ylidene)azanium.
What is the SMILES notation for (5-octadecyl-1,2,4-triazol-3-ylidene)azanium?
The canonical SMILES for (5-octadecyl-1,2,4-triazol-3-ylidene)azanium is CCCCCCCCCCCCCCCCCCC1=NC(=[NH2+])N=N1.
What is the InChIKey of (5-octadecyl-1,2,4-triazol-3-ylidene)azanium?
The InChIKey is BKLFQCDPWQMGHO-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H38N4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-20(21)24-23-19/h21H,2-18H2,1H3/p+1.
What are the key properties of (5-octadecyl-1,2,4-triazol-3-ylidene)azanium?
(5-octadecyl-1,2,4-triazol-3-ylidene)azanium has a molecular weight of 335.56 g/mol, XLogP of 5.62, 17 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (5-octadecyl-1,2,4-triazol-3-ylidene)azanium is sourced from PubChem (CID 57073340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).