dimethyl-(octadeca-9,12-dienoylamino)-propylazanium

C23H45N2O+ — CID 54167845

IUPACdimethyl-(octadeca-9,12-dienoylamino)-propylazanium
SMILESCCCCCC=CCC=CCCCCCCCC(=O)N[N+](C)(C)CCC
InChIInChI=1S/C23H44N2O/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23(26)24-25(3,4)22-6-2/h10-11,13-14H,5-9,12,15-22H2,1-4H3/p+1
InChIKeyYETSOKNZNVZMGZ-UHFFFAOYSA-O
MW365.63 g/mol
LogP6.32
Rot. Bonds17

About dimethyl-(octadeca-9,12-dienoylamino)-propylazanium

dimethyl-(octadeca-9,12-dienoylamino)-propylazanium (PubChem CID 54167845) has the molecular formula C23H45N2O+ and a molecular weight of 365.63 g/mol. Its IUPAC name is dimethyl-(octadeca-9,12-dienoylamino)-propylazanium.

Molecular Properties

Compound Namedimethyl-(octadeca-9,12-dienoylamino)-propylazanium
PubChem CID54167845
Molecular FormulaC23H45N2O+
Molecular Weight365.63 g/mol
Exact Mass365.35
IUPAC Namedimethyl-(octadeca-9,12-dienoylamino)-propylazanium
SMILESCCCCCC=CCC=CCCCCCCCC(=O)N[N+](C)(C)CCC
InChIInChI=1S/C23H44N2O/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23(26)24-25(3,4)22-6-2/h10-11,13-14H,5-9,12,15-22H2,1-4H3/p+1
InChIKeyYETSOKNZNVZMGZ-UHFFFAOYSA-O
XLogP6.32
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds17
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.63
LogP ≤ 56.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl-(octadeca-9,12-dienoylamino)-propylazanium?
The IUPAC name of dimethyl-(octadeca-9,12-dienoylamino)-propylazanium (CID 54167845) is dimethyl-(octadeca-9,12-dienoylamino)-propylazanium.
What is the SMILES notation for dimethyl-(octadeca-9,12-dienoylamino)-propylazanium?
The canonical SMILES for dimethyl-(octadeca-9,12-dienoylamino)-propylazanium is CCCCCC=CCC=CCCCCCCCC(=O)N[N+](C)(C)CCC.
What is the InChIKey of dimethyl-(octadeca-9,12-dienoylamino)-propylazanium?
The InChIKey is YETSOKNZNVZMGZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H44N2O/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23(26)24-25(3,4)22-6-2/h10-11,13-14H,5-9,12,15-22H2,1-4H3/p+1.
What are the key properties of dimethyl-(octadeca-9,12-dienoylamino)-propylazanium?
dimethyl-(octadeca-9,12-dienoylamino)-propylazanium has a molecular weight of 365.63 g/mol, XLogP of 6.32, 17 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl-(octadeca-9,12-dienoylamino)-propylazanium is sourced from PubChem (CID 54167845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).