18-(N-methylanilino)-18-oxo-9-sulfooxyoctadecanoic acid

C25H41NO7S — CID 102601797

IUPAC18-(N-methylanilino)-18-oxo-9-sulfooxyoctadecanoic acid
SMILESCN(C(=O)CCCCCCCCC(CCCCCCCC(=O)O)OS(=O)(=O)O)c1ccccc1
InChIInChI=1S/C25H41NO7S/c1-26(22-16-10-9-11-17-22)24(27)20-14-7-3-2-5-12-18-23(33-34(30,31)32)19-13-6-4-8-15-21-25(28)29/h9-11,16-17,23H,2-8,12-15,18-21H2,1H3,(H,28,29)(H,30,31,32)
InChIKeyNBZOLVDUJOVTHL-UHFFFAOYSA-N
MW499.67 g/mol
LogP5.77
Rot. Bonds20

About 18-(N-methylanilino)-18-oxo-9-sulfooxyoctadecanoic acid

18-(N-methylanilino)-18-oxo-9-sulfooxyoctadecanoic acid (PubChem CID 102601797) has the molecular formula C25H41NO7S and a molecular weight of 499.67 g/mol. Its IUPAC name is 18-(N-methylanilino)-18-oxo-9-sulfooxyoctadecanoic acid.

Molecular Properties

Compound Name18-(N-methylanilino)-18-oxo-9-sulfooxyoctadecanoic acid
PubChem CID102601797
Molecular FormulaC25H41NO7S
Molecular Weight499.67 g/mol
Exact Mass499.26
IUPAC Name18-(N-methylanilino)-18-oxo-9-sulfooxyoctadecanoic acid
SMILESCN(C(=O)CCCCCCCCC(CCCCCCCC(=O)O)OS(=O)(=O)O)c1ccccc1
InChIInChI=1S/C25H41NO7S/c1-26(22-16-10-9-11-17-22)24(27)20-14-7-3-2-5-12-18-23(33-34(30,31)32)19-13-6-4-8-15-21-25(28)29/h9-11,16-17,23H,2-8,12-15,18-21H2,1H3,(H,28,29)(H,30,31,32)
InChIKeyNBZOLVDUJOVTHL-UHFFFAOYSA-N
XLogP5.77
TPSA121.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds20
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.67
LogP ≤ 55.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

13-methyl-9-sulfooxytetradecanoic acid
CID 171121192
N-methyl-N-phenylnonanamide
CID 54136731
4-amino-N-methyl-N-phenyltetradecanamide
CID 154348615
4-chloro-N-methyl-N-phenylbutanamide
CID 16780864
7-(N,2-dimethylanilino)-7-oxoheptanoic acid
CID 59823939
N,8-dimethyl-N-[6-(N-methylanilino)-6-oxohexyl]-7-oxononanamide
CID 58223937
dipotassium;(E)-12-sulfooxyoctadec-9-enoic acid
CID 20838605
3-hydroxy-N-methyl-N-phenylpropanamide
CID 82111467
4-[[methyl(phenyl)carbamoyl]-propan-2-ylamino]butanoic acid
CID 61186680
11-(2,5-dioxopyrrolidin-1-yl)-N-methyl-N-phenylundecanamide
CID 17035156
2-oxononadecan-10-yl hydrogen sulfate
CID 158336090
5-[[methyl(phenyl)carbamoyl]amino]hexanoic acid
CID 82846573

Frequently Asked Questions

What is the IUPAC name of 18-(N-methylanilino)-18-oxo-9-sulfooxyoctadecanoic acid?
The IUPAC name of 18-(N-methylanilino)-18-oxo-9-sulfooxyoctadecanoic acid (CID 102601797) is 18-(N-methylanilino)-18-oxo-9-sulfooxyoctadecanoic acid.
What is the SMILES notation for 18-(N-methylanilino)-18-oxo-9-sulfooxyoctadecanoic acid?
The canonical SMILES for 18-(N-methylanilino)-18-oxo-9-sulfooxyoctadecanoic acid is CN(C(=O)CCCCCCCCC(CCCCCCCC(=O)O)OS(=O)(=O)O)c1ccccc1.
What is the InChIKey of 18-(N-methylanilino)-18-oxo-9-sulfooxyoctadecanoic acid?
The InChIKey is NBZOLVDUJOVTHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H41NO7S/c1-26(22-16-10-9-11-17-22)24(27)20-14-7-3-2-5-12-18-23(33-34(30,31)32)19-13-6-4-8-15-21-25(28)29/h9-11,16-17,23H,2-8,12-15,18-21H2,1H3,(H,28,29)(H,30,31,32).
What are the key properties of 18-(N-methylanilino)-18-oxo-9-sulfooxyoctadecanoic acid?
18-(N-methylanilino)-18-oxo-9-sulfooxyoctadecanoic acid has a molecular weight of 499.67 g/mol, XLogP of 5.77, 20 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 18-(N-methylanilino)-18-oxo-9-sulfooxyoctadecanoic acid is sourced from PubChem (CID 102601797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).