4-[[(Z)-docos-13-enoyl]-methylamino]butane-1-sulfonic acid

C27H53NO4S — CID 101284668

IUPAC4-[[(Z)-docos-13-enoyl]-methylamino]butane-1-sulfonic acid
SMILESCCCCCCCC/C=C\CCCCCCCCCCCC(=O)N(C)CCCCS(=O)(=O)O
InChIInChI=1S/C27H53NO4S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24-27(29)28(2)25-22-23-26-33(30,31)32/h10-11H,3-9,12-26H2,1-2H3,(H,30,31,32)/b11-10-
InChIKeyIVXDLNAFNBRUAW-KHPPLWFESA-N
MW487.79 g/mol
LogP7.71
Rot. Bonds24

About 4-[[(Z)-docos-13-enoyl]-methylamino]butane-1-sulfonic acid

4-[[(Z)-docos-13-enoyl]-methylamino]butane-1-sulfonic acid (PubChem CID 101284668) has the molecular formula C27H53NO4S and a molecular weight of 487.79 g/mol. Its IUPAC name is 4-[[(Z)-docos-13-enoyl]-methylamino]butane-1-sulfonic acid.

Molecular Properties

Compound Name4-[[(Z)-docos-13-enoyl]-methylamino]butane-1-sulfonic acid
PubChem CID101284668
Molecular FormulaC27H53NO4S
Molecular Weight487.79 g/mol
Exact Mass487.37
IUPAC Name4-[[(Z)-docos-13-enoyl]-methylamino]butane-1-sulfonic acid
SMILESCCCCCCCC/C=C\CCCCCCCCCCCC(=O)N(C)CCCCS(=O)(=O)O
InChIInChI=1S/C27H53NO4S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24-27(29)28(2)25-22-23-26-33(30,31)32/h10-11H,3-9,12-26H2,1-2H3,(H,30,31,32)/b11-10-
InChIKeyIVXDLNAFNBRUAW-KHPPLWFESA-N
XLogP7.71
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds24
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.79
LogP ≤ 57.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

potassium 4-[methyl-[(E)-octadec-9-enoyl]amino]butane-1-sulfonate
CID 101284647
4-[[(E)-docos-2-enoyl]-methylamino]butane-1-sulfonic acid
CID 101284664
potassium 2-[[(E)-docos-11-enoyl]-methylamino]ethanesulfonate
CID 101283664
CID 172678269
CID 172678269
N-methyl-N-octylheptacosanamide
CID 87394998
N-methyl-N-octylnonanamide
CID 140654825
sodium;hydride;(Z)-octadec-9-ene-1-sulfonic acid
CID 173328346
calcium bis(4-[methyl(nonanoyl)amino]butane-1-sulfonate)
CID 101284445
sodium 4-[docosanoyl(methyl)amino]butane-1-sulfonate
CID 101284491
sodium 4-[heptadecanoyl(methyl)amino]butane-1-sulfonate
CID 101284472
hexadec-4-ene-1-sulfonic acid
CID 54039350
4-[[(Z)-octadec-9-enoyl]amino]butane-1-sulfonic acid
CID 101284550

Frequently Asked Questions

What is the IUPAC name of 4-[[(Z)-docos-13-enoyl]-methylamino]butane-1-sulfonic acid?
The IUPAC name of 4-[[(Z)-docos-13-enoyl]-methylamino]butane-1-sulfonic acid (CID 101284668) is 4-[[(Z)-docos-13-enoyl]-methylamino]butane-1-sulfonic acid.
What is the SMILES notation for 4-[[(Z)-docos-13-enoyl]-methylamino]butane-1-sulfonic acid?
The canonical SMILES for 4-[[(Z)-docos-13-enoyl]-methylamino]butane-1-sulfonic acid is CCCCCCCC/C=C\CCCCCCCCCCCC(=O)N(C)CCCCS(=O)(=O)O.
What is the InChIKey of 4-[[(Z)-docos-13-enoyl]-methylamino]butane-1-sulfonic acid?
The InChIKey is IVXDLNAFNBRUAW-KHPPLWFESA-N. The full InChI is InChI=1S/C27H53NO4S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24-27(29)28(2)25-22-23-26-33(30,31)32/h10-11H,3-9,12-26H2,1-2H3,(H,30,31,32)/b11-10-.
What are the key properties of 4-[[(Z)-docos-13-enoyl]-methylamino]butane-1-sulfonic acid?
4-[[(Z)-docos-13-enoyl]-methylamino]butane-1-sulfonic acid has a molecular weight of 487.79 g/mol, XLogP of 7.71, 24 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(Z)-docos-13-enoyl]-methylamino]butane-1-sulfonic acid is sourced from PubChem (CID 101284668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).