19-[17-(methylamino)-4,17-dioxoheptadecyl]sulfonyl-18-oxononadecanoic acid

C37H69NO7S — CID 157112941

IUPAC19-[17-(methylamino)-4,17-dioxoheptadecyl]sulfonyl-18-oxononadecanoic acid
SMILESCNC(=O)CCCCCCCCCCCCC(=O)CCCS(=O)(=O)CC(=O)CCCCCCCCCCCCCCCCC(=O)O
InChIInChI=1S/C37H69NO7S/c1-38-36(41)30-24-20-16-12-9-8-10-14-18-22-27-34(39)29-26-32-46(44,45)33-35(40)28-23-19-15-11-6-4-2-3-5-7-13-17-21-25-31-37(42)43/h2-33H2,1H3,(H,38,41)(H,42,43)
InChIKeyUWYCNAFUSIAYJG-UHFFFAOYSA-N
MW672.03 g/mol
LogP9.07
Rot. Bonds36

About 19-[17-(methylamino)-4,17-dioxoheptadecyl]sulfonyl-18-oxononadecanoic acid

19-[17-(methylamino)-4,17-dioxoheptadecyl]sulfonyl-18-oxononadecanoic acid (PubChem CID 157112941) has the molecular formula C37H69NO7S and a molecular weight of 672.03 g/mol. Its IUPAC name is 19-[17-(methylamino)-4,17-dioxoheptadecyl]sulfonyl-18-oxononadecanoic acid.

Molecular Properties

Compound Name19-[17-(methylamino)-4,17-dioxoheptadecyl]sulfonyl-18-oxononadecanoic acid
PubChem CID157112941
Molecular FormulaC37H69NO7S
Molecular Weight672.03 g/mol
Exact Mass671.48
IUPAC Name19-[17-(methylamino)-4,17-dioxoheptadecyl]sulfonyl-18-oxononadecanoic acid
SMILESCNC(=O)CCCCCCCCCCCCC(=O)CCCS(=O)(=O)CC(=O)CCCCCCCCCCCCCCCCC(=O)O
InChIInChI=1S/C37H69NO7S/c1-38-36(41)30-24-20-16-12-9-8-10-14-18-22-27-34(39)29-26-32-46(44,45)33-35(40)28-23-19-15-11-6-4-2-3-5-7-13-17-21-25-31-37(42)43/h2-33H2,1H3,(H,38,41)(H,42,43)
InChIKeyUWYCNAFUSIAYJG-UHFFFAOYSA-N
XLogP9.07
TPSA134.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds36
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.03
LogP ≤ 59.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

6-(methylamino)-6-oxohexanoic acid;pentanedioic acid
CID 175448112
N,N'-dimethylheptanediamide
CID 15166696
5-(2-methylprop-2-enylsulfonyl)pentanoic acid
CID 82182707
4-[2-(butan-2-ylamino)-2-oxoethyl]sulfonylbutanoic acid
CID 82182568
N-methyl-N'-sulfanylnonanediamide
CID 143363504
N-methyl-6-sulfanylhexanamide
CID 58262294
2-[[12-(methylamino)-12-oxododecanoyl]amino]acetic acid
CID 163272447
5-nonylsulfonylpentanoic acid
CID 82182716
6-octylsulfonylhexanoic acid
CID 101384245
4-[2-(2-methoxyethylamino)-2-oxoethyl]sulfonylbutanoic acid
CID 82182564
18-oxo-18-(4-oxopentylsulfonylamino)octadecanoic acid
CID 161187387
5-[(2-propylsulfonylacetyl)amino]pentanoic acid
CID 119234428

Frequently Asked Questions

What is the IUPAC name of 19-[17-(methylamino)-4,17-dioxoheptadecyl]sulfonyl-18-oxononadecanoic acid?
The IUPAC name of 19-[17-(methylamino)-4,17-dioxoheptadecyl]sulfonyl-18-oxononadecanoic acid (CID 157112941) is 19-[17-(methylamino)-4,17-dioxoheptadecyl]sulfonyl-18-oxononadecanoic acid.
What is the SMILES notation for 19-[17-(methylamino)-4,17-dioxoheptadecyl]sulfonyl-18-oxononadecanoic acid?
The canonical SMILES for 19-[17-(methylamino)-4,17-dioxoheptadecyl]sulfonyl-18-oxononadecanoic acid is CNC(=O)CCCCCCCCCCCCC(=O)CCCS(=O)(=O)CC(=O)CCCCCCCCCCCCCCCCC(=O)O.
What is the InChIKey of 19-[17-(methylamino)-4,17-dioxoheptadecyl]sulfonyl-18-oxononadecanoic acid?
The InChIKey is UWYCNAFUSIAYJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H69NO7S/c1-38-36(41)30-24-20-16-12-9-8-10-14-18-22-27-34(39)29-26-32-46(44,45)33-35(40)28-23-19-15-11-6-4-2-3-5-7-13-17-21-25-31-37(42)43/h2-33H2,1H3,(H,38,41)(H,42,43).
What are the key properties of 19-[17-(methylamino)-4,17-dioxoheptadecyl]sulfonyl-18-oxononadecanoic acid?
19-[17-(methylamino)-4,17-dioxoheptadecyl]sulfonyl-18-oxononadecanoic acid has a molecular weight of 672.03 g/mol, XLogP of 9.07, 36 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 19-[17-(methylamino)-4,17-dioxoheptadecyl]sulfonyl-18-oxononadecanoic acid is sourced from PubChem (CID 157112941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).