trimethyl-(4-oxo-3-tetradecanoylheptadecyl)azanium

C34H68NO2+ — CID 175524922

IUPACtrimethyl-(4-oxo-3-tetradecanoylheptadecyl)azanium
SMILESCCCCCCCCCCCCCC(=O)C(CC[N+](C)(C)C)C(=O)CCCCCCCCCCCCC
InChIInChI=1S/C34H68NO2/c1-6-8-10-12-14-16-18-20-22-24-26-28-33(36)32(30-31-35(3,4)5)34(37)29-27-25-23-21-19-17-15-13-11-9-7-2/h32H,6-31H2,1-5H3/q+1
InChIKeyVMGHWHJSYLFMOK-UHFFFAOYSA-N
MW522.92 g/mol
LogP10.24
Rot. Bonds29

About trimethyl-(4-oxo-3-tetradecanoylheptadecyl)azanium

trimethyl-(4-oxo-3-tetradecanoylheptadecyl)azanium (PubChem CID 175524922) has the molecular formula C34H68NO2+ and a molecular weight of 522.92 g/mol. Its IUPAC name is trimethyl-(4-oxo-3-tetradecanoylheptadecyl)azanium.

Molecular Properties

Compound Nametrimethyl-(4-oxo-3-tetradecanoylheptadecyl)azanium
PubChem CID175524922
Molecular FormulaC34H68NO2+
Molecular Weight522.92 g/mol
Exact Mass522.52
IUPAC Nametrimethyl-(4-oxo-3-tetradecanoylheptadecyl)azanium
SMILESCCCCCCCCCCCCCC(=O)C(CC[N+](C)(C)C)C(=O)CCCCCCCCCCCCC
InChIInChI=1S/C34H68NO2/c1-6-8-10-12-14-16-18-20-22-24-26-28-33(36)32(30-31-35(3,4)5)34(37)29-27-25-23-21-19-17-15-13-11-9-7-2/h32H,6-31H2,1-5H3/q+1
InChIKeyVMGHWHJSYLFMOK-UHFFFAOYSA-N
XLogP10.24
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds29
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.92
LogP ≤ 510.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

trimethyl-[(Z)-3-[(Z)-octadec-9-enoyl]-4-oxohenicos-12-enyl]azanium chloride
CID 141252038
11-propylhenicosane-10,12-dione
CID 57313364
17-butyltritriacontane-16,18-dione
CID 173360243
13-pentadecylheptacosane-12,14-dione
CID 141100144
3-oxo-2-tetradecylheptadecanoic acid
CID 54574565
(2S)-2-octyl-3-oxododecanoic acid
CID 154046678
2-octanoylhexadecanoic acid
CID 159011592
13-(2-aminoethyl)pentacosane-12,14-dione
CID 87068334
3-propyltridecane-2,4-dione
CID 24821904
2-tetradecanoyl-1-[2-(trimethylazaniumyl)ethoxyphosphanylidene]octadecan-1-olate
CID 87112458
2-dodecyl-18-methyl-3-oxononadecanoic acid
CID 141083488
2-ethyl-3-oxoicosanoic acid
CID 57213641

Frequently Asked Questions

What is the IUPAC name of trimethyl-(4-oxo-3-tetradecanoylheptadecyl)azanium?
The IUPAC name of trimethyl-(4-oxo-3-tetradecanoylheptadecyl)azanium (CID 175524922) is trimethyl-(4-oxo-3-tetradecanoylheptadecyl)azanium.
What is the SMILES notation for trimethyl-(4-oxo-3-tetradecanoylheptadecyl)azanium?
The canonical SMILES for trimethyl-(4-oxo-3-tetradecanoylheptadecyl)azanium is CCCCCCCCCCCCCC(=O)C(CC[N+](C)(C)C)C(=O)CCCCCCCCCCCCC.
What is the InChIKey of trimethyl-(4-oxo-3-tetradecanoylheptadecyl)azanium?
The InChIKey is VMGHWHJSYLFMOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H68NO2/c1-6-8-10-12-14-16-18-20-22-24-26-28-33(36)32(30-31-35(3,4)5)34(37)29-27-25-23-21-19-17-15-13-11-9-7-2/h32H,6-31H2,1-5H3/q+1.
What are the key properties of trimethyl-(4-oxo-3-tetradecanoylheptadecyl)azanium?
trimethyl-(4-oxo-3-tetradecanoylheptadecyl)azanium has a molecular weight of 522.92 g/mol, XLogP of 10.24, 29 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl-(4-oxo-3-tetradecanoylheptadecyl)azanium is sourced from PubChem (CID 175524922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).