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

C18H35N4+ — CID 57220362

IUPAC(5-hexadecyl-1,2,4-triazol-3-ylidene)azanium
SMILESCCCCCCCCCCCCCCCCC1=NC(=[NH2+])N=N1
InChIInChI=1S/C18H34N4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-18(19)22-21-17/h19H,2-16H2,1H3/p+1
InChIKeyWJDSENLMJDOHEJ-UHFFFAOYSA-O
MW307.51 g/mol
LogP4.84
Rot. Bonds15

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

(5-hexadecyl-1,2,4-triazol-3-ylidene)azanium (PubChem CID 57220362) has the molecular formula C18H35N4+ and a molecular weight of 307.51 g/mol. Its IUPAC name is (5-hexadecyl-1,2,4-triazol-3-ylidene)azanium.

Molecular Properties

Compound Name(5-hexadecyl-1,2,4-triazol-3-ylidene)azanium
PubChem CID57220362
Molecular FormulaC18H35N4+
Molecular Weight307.51 g/mol
Exact Mass307.29
IUPAC Name(5-hexadecyl-1,2,4-triazol-3-ylidene)azanium
SMILESCCCCCCCCCCCCCCCCC1=NC(=[NH2+])N=N1
InChIInChI=1S/C18H34N4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-18(19)22-21-17/h19H,2-16H2,1H3/p+1
InChIKeyWJDSENLMJDOHEJ-UHFFFAOYSA-O
XLogP4.84
TPSA62.67 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds15
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.51
LogP ≤ 54.84
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-hexadecyl-1,2,4-triazol-3-ylidene)azanium?
The IUPAC name of (5-hexadecyl-1,2,4-triazol-3-ylidene)azanium (CID 57220362) is (5-hexadecyl-1,2,4-triazol-3-ylidene)azanium.
What is the SMILES notation for (5-hexadecyl-1,2,4-triazol-3-ylidene)azanium?
The canonical SMILES for (5-hexadecyl-1,2,4-triazol-3-ylidene)azanium is CCCCCCCCCCCCCCCCC1=NC(=[NH2+])N=N1.
What is the InChIKey of (5-hexadecyl-1,2,4-triazol-3-ylidene)azanium?
The InChIKey is WJDSENLMJDOHEJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H34N4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-18(19)22-21-17/h19H,2-16H2,1H3/p+1.
What are the key properties of (5-hexadecyl-1,2,4-triazol-3-ylidene)azanium?
(5-hexadecyl-1,2,4-triazol-3-ylidene)azanium has a molecular weight of 307.51 g/mol, XLogP of 4.84, 15 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (5-hexadecyl-1,2,4-triazol-3-ylidene)azanium is sourced from PubChem (CID 57220362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).