sodium 3-[[(E)-heptadec-1-enyl]sulfonylamino]propanoate

C20H38NNaO4S — CID 101284858

IUPACsodium 3-[[(E)-heptadec-1-enyl]sulfonylamino]propanoate
SMILESCCCCCCCCCCCCCCC/C=C/S(=O)(=O)NCCC(=O)[O-].[Na+]
InChIInChI=1S/C20H39NO4S.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-26(24,25)21-18-17-20(22)23;/h16,19,21H,2-15,17-18H2,1H3,(H,22,23);/q;+1/p-1/b19-16+;
InChIKeyMVLQLROZSHJUGM-PXMDEAMVSA-M
MW411.58 g/mol
LogP1.04
Rot. Bonds19

About sodium 3-[[(E)-heptadec-1-enyl]sulfonylamino]propanoate

sodium 3-[[(E)-heptadec-1-enyl]sulfonylamino]propanoate (PubChem CID 101284858) has the molecular formula C20H38NNaO4S and a molecular weight of 411.58 g/mol. Its IUPAC name is sodium 3-[[(E)-heptadec-1-enyl]sulfonylamino]propanoate.

Molecular Properties

Compound Namesodium 3-[[(E)-heptadec-1-enyl]sulfonylamino]propanoate
PubChem CID101284858
Molecular FormulaC20H38NNaO4S
Molecular Weight411.58 g/mol
Exact Mass411.24
IUPAC Namesodium 3-[[(E)-heptadec-1-enyl]sulfonylamino]propanoate
SMILESCCCCCCCCCCCCCCC/C=C/S(=O)(=O)NCCC(=O)[O-].[Na+]
InChIInChI=1S/C20H39NO4S.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-26(24,25)21-18-17-20(22)23;/h16,19,21H,2-15,17-18H2,1H3,(H,22,23);/q;+1/p-1/b19-16+;
InChIKeyMVLQLROZSHJUGM-PXMDEAMVSA-M
XLogP1.04
TPSA86.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.58
LogP ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

sodium 3-[[(E)-pentadec-1-enyl]sulfonylamino]propanoate
CID 101284854
potassium 3-[[(E)-hexadec-1-enyl]sulfonylamino]propanoate
CID 101285250
calcium bis(3-[[(E)-nonadec-1-enyl]sulfonylamino]propanoate)
CID 101285287
sodium 2-[[(E)-icos-1-enyl]sulfonylamino]acetate
CID 101284736
sodium 2-[[(E)-octadec-1-enyl]sulfonylamino]acetate
CID 101284732
potassium 2-[[(E)-dec-1-enyl]sulfonylamino]acetate
CID 101284764
calcium bis(2-[[(E)-docos-1-enyl]sulfonylamino]acetate)
CID 101284810
sodium 3-(dec-1-enylamino)propanoate
CID 168911697
lithium (Z)-octadec-9-enoate
CID 23673654
sodium 3-(heptadecylsulfonylamino)propanoate
CID 101284824
sodium;cobalt(2+);octadecanoate;octadec-9-enoate;tetradecanoate
CID 173324168
sodium 3-(oct-2-enylamino)propanoate
CID 174049613

Frequently Asked Questions

What is the IUPAC name of sodium 3-[[(E)-heptadec-1-enyl]sulfonylamino]propanoate?
The IUPAC name of sodium 3-[[(E)-heptadec-1-enyl]sulfonylamino]propanoate (CID 101284858) is sodium 3-[[(E)-heptadec-1-enyl]sulfonylamino]propanoate.
What is the SMILES notation for sodium 3-[[(E)-heptadec-1-enyl]sulfonylamino]propanoate?
The canonical SMILES for sodium 3-[[(E)-heptadec-1-enyl]sulfonylamino]propanoate is CCCCCCCCCCCCCCC/C=C/S(=O)(=O)NCCC(=O)[O-].[Na+].
What is the InChIKey of sodium 3-[[(E)-heptadec-1-enyl]sulfonylamino]propanoate?
The InChIKey is MVLQLROZSHJUGM-PXMDEAMVSA-M. The full InChI is InChI=1S/C20H39NO4S.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-26(24,25)21-18-17-20(22)23;/h16,19,21H,2-15,17-18H2,1H3,(H,22,23);/q;+1/p-1/b19-16+;.
What are the key properties of sodium 3-[[(E)-heptadec-1-enyl]sulfonylamino]propanoate?
sodium 3-[[(E)-heptadec-1-enyl]sulfonylamino]propanoate has a molecular weight of 411.58 g/mol, XLogP of 1.04, 19 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3-[[(E)-heptadec-1-enyl]sulfonylamino]propanoate is sourced from PubChem (CID 101284858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).