disodium;4-[[(E)-octadec-9-enyl]amino]-4-oxo-2-sulfonatobutanoate

C22H39NNa2O6S — CID 11970577

IUPACdisodium;4-[[(E)-octadec-9-enyl]amino]-4-oxo-2-sulfonatobutanoate
SMILESCCCCCCCC/C=C/CCCCCCCCNC(=O)CC(C(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+]
InChIInChI=1S/C22H41NO6S.2Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-21(24)19-20(22(25)26)30(27,28)29;;/h9-10,20H,2-8,11-19H2,1H3,(H,23,24)(H,25,26)(H,27,28,29);;/q;2*+1/p-2/b10-9+;;
InChIKeyPLHAFYWVSVUQCQ-TTWKNDKESA-L
MW491.60 g/mol
LogP-2.80
Rot. Bonds20

About disodium;4-[[(E)-octadec-9-enyl]amino]-4-oxo-2-sulfonatobutanoate

disodium;4-[[(E)-octadec-9-enyl]amino]-4-oxo-2-sulfonatobutanoate (PubChem CID 11970577) has the molecular formula C22H39NNa2O6S and a molecular weight of 491.60 g/mol. Its IUPAC name is disodium;4-[[(E)-octadec-9-enyl]amino]-4-oxo-2-sulfonatobutanoate.

Molecular Properties

Compound Namedisodium;4-[[(E)-octadec-9-enyl]amino]-4-oxo-2-sulfonatobutanoate
PubChem CID11970577
Molecular FormulaC22H39NNa2O6S
Molecular Weight491.60 g/mol
Exact Mass491.23
IUPAC Namedisodium;4-[[(E)-octadec-9-enyl]amino]-4-oxo-2-sulfonatobutanoate
SMILESCCCCCCCC/C=C/CCCCCCCCNC(=O)CC(C(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+]
InChIInChI=1S/C22H41NO6S.2Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-21(24)19-20(22(25)26)30(27,28)29;;/h9-10,20H,2-8,11-19H2,1H3,(H,23,24)(H,25,26)(H,27,28,29);;/q;2*+1/p-2/b10-9+;;
InChIKeyPLHAFYWVSVUQCQ-TTWKNDKESA-L
XLogP-2.80
TPSA126.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds20
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.60
LogP ≤ 5-2.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

CID 170845356
CID 170845356
disodium;4-[1-[[(E)-octadec-9-enoyl]amino]propan-2-yloxy]-4-oxo-2-sulfonatobutanoate
CID 6437274
N-hexadecyloctadec-9-enamide;sulfuric acid
CID 173436685
disodium;(Z)-N-propan-2-yloctadec-9-enamide;2-sulfobutanedioate
CID 173446895
4-[[(Z)-octadec-9-enyl]amino]-4-oxo-3-sulfobutanoic acid
CID 20846321
2-bromo-N-[(E)-octadec-9-enyl]acetamide
CID 25125277
disodium;4-[2-[2-[[(Z)-octadec-9-enoyl]amino]ethoxy]ethoxy]-4-oxo-3-sulfonatobutanoate
CID 6436608
(Z)-N-tetradecyldocos-13-enamide
CID 142707286
N-tetradecyloctadec-9-enamide
CID 90860718
(E)-N-pentadecyloctadec-9-enamide
CID 166963229
N-hexyloctadec-9-enamide
CID 57210632
(E)-N-[6-[[(E)-octadec-9-enoyl]amino]hexyl]octadec-9-enamide
CID 6296113

Frequently Asked Questions

What is the IUPAC name of disodium;4-[[(E)-octadec-9-enyl]amino]-4-oxo-2-sulfonatobutanoate?
The IUPAC name of disodium;4-[[(E)-octadec-9-enyl]amino]-4-oxo-2-sulfonatobutanoate (CID 11970577) is disodium;4-[[(E)-octadec-9-enyl]amino]-4-oxo-2-sulfonatobutanoate.
What is the SMILES notation for disodium;4-[[(E)-octadec-9-enyl]amino]-4-oxo-2-sulfonatobutanoate?
The canonical SMILES for disodium;4-[[(E)-octadec-9-enyl]amino]-4-oxo-2-sulfonatobutanoate is CCCCCCCC/C=C/CCCCCCCCNC(=O)CC(C(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+].
What is the InChIKey of disodium;4-[[(E)-octadec-9-enyl]amino]-4-oxo-2-sulfonatobutanoate?
The InChIKey is PLHAFYWVSVUQCQ-TTWKNDKESA-L. The full InChI is InChI=1S/C22H41NO6S.2Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-21(24)19-20(22(25)26)30(27,28)29;;/h9-10,20H,2-8,11-19H2,1H3,(H,23,24)(H,25,26)(H,27,28,29);;/q;2*+1/p-2/b10-9+;;.
What are the key properties of disodium;4-[[(E)-octadec-9-enyl]amino]-4-oxo-2-sulfonatobutanoate?
disodium;4-[[(E)-octadec-9-enyl]amino]-4-oxo-2-sulfonatobutanoate has a molecular weight of 491.60 g/mol, XLogP of -2.80, 20 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;4-[[(E)-octadec-9-enyl]amino]-4-oxo-2-sulfonatobutanoate is sourced from PubChem (CID 11970577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).