16,20-dioxopentatriacontan-17-yl(trimethyl)azanium

C38H76NO2+ — CID 11621185

IUPAC16,20-dioxopentatriacontan-17-yl(trimethyl)azanium
SMILESCCCCCCCCCCCCCCCC(=O)CCC(C(=O)CCCCCCCCCCCCCCC)[N+](C)(C)C
InChIInChI=1S/C38H76NO2/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-36(40)34-35-37(39(3,4)5)38(41)33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h37H,6-35H2,1-5H3/q+1
InChIKeyCRDCVLFSUQGNPA-UHFFFAOYSA-N
MW579.03 g/mol
LogP11.94
Rot. Bonds33

About 16,20-dioxopentatriacontan-17-yl(trimethyl)azanium

16,20-dioxopentatriacontan-17-yl(trimethyl)azanium (PubChem CID 11621185) has the molecular formula C38H76NO2+ and a molecular weight of 579.03 g/mol. Its IUPAC name is 16,20-dioxopentatriacontan-17-yl(trimethyl)azanium.

Molecular Properties

Compound Name16,20-dioxopentatriacontan-17-yl(trimethyl)azanium
PubChem CID11621185
Molecular FormulaC38H76NO2+
Molecular Weight579.03 g/mol
Exact Mass578.59
IUPAC Name16,20-dioxopentatriacontan-17-yl(trimethyl)azanium
SMILESCCCCCCCCCCCCCCCC(=O)CCC(C(=O)CCCCCCCCCCCCCCC)[N+](C)(C)C
InChIInChI=1S/C38H76NO2/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-36(40)34-35-37(39(3,4)5)38(41)33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h37H,6-35H2,1-5H3/q+1
InChIKeyCRDCVLFSUQGNPA-UHFFFAOYSA-N
XLogP11.94
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds33
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.03
LogP ≤ 511.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

pentacosane-7,19-dione
CID 139254510
nonadecan-7-one
CID 12913434
nonatriacontane-8,29-dione
CID 150237018
pentadecan-8-one
CID 13162
tricosan-12-one
CID 10888
octacosan-8-one
CID 86052342
pentacosan-7-one
CID 54551687
2-methyltetradecan-5-one
CID 19931308
dodecan-5-one
CID 29771
23-dodecylpentatriacontan-12-one
CID 140659228
2-chlorotetradecan-5-one
CID 174533652
2-chlorohexadecan-5-one
CID 174534085

Frequently Asked Questions

What is the IUPAC name of 16,20-dioxopentatriacontan-17-yl(trimethyl)azanium?
The IUPAC name of 16,20-dioxopentatriacontan-17-yl(trimethyl)azanium (CID 11621185) is 16,20-dioxopentatriacontan-17-yl(trimethyl)azanium.
What is the SMILES notation for 16,20-dioxopentatriacontan-17-yl(trimethyl)azanium?
The canonical SMILES for 16,20-dioxopentatriacontan-17-yl(trimethyl)azanium is CCCCCCCCCCCCCCCC(=O)CCC(C(=O)CCCCCCCCCCCCCCC)[N+](C)(C)C.
What is the InChIKey of 16,20-dioxopentatriacontan-17-yl(trimethyl)azanium?
The InChIKey is CRDCVLFSUQGNPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H76NO2/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-36(40)34-35-37(39(3,4)5)38(41)33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h37H,6-35H2,1-5H3/q+1.
What are the key properties of 16,20-dioxopentatriacontan-17-yl(trimethyl)azanium?
16,20-dioxopentatriacontan-17-yl(trimethyl)azanium has a molecular weight of 579.03 g/mol, XLogP of 11.94, 33 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 16,20-dioxopentatriacontan-17-yl(trimethyl)azanium is sourced from PubChem (CID 11621185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).