disodium;2-(octadec-9-enoylamino)-2-sulfobutanedioate

C22H37NNa2O8S — CID 172998046

IUPACdisodium;2-(octadec-9-enoylamino)-2-sulfobutanedioate
SMILESCCCCCCCCC=CCCCCCCCC(=O)NC(CC(=O)[O-])(C(=O)[O-])S(=O)(=O)O.[Na+].[Na+]
InChIInChI=1S/C22H39NO8S.2Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19(24)23-22(21(27)28,18-20(25)26)32(29,30)31;;/h9-10H,2-8,11-18H2,1H3,(H,23,24)(H,25,26)(H,27,28)(H,29,30,31);;/q;2*+1/p-2
InChIKeyGFTHFTCNWNKOQP-UHFFFAOYSA-L
MW521.58 g/mol
LogP-4.38
Rot. Bonds20

About disodium;2-(octadec-9-enoylamino)-2-sulfobutanedioate

disodium;2-(octadec-9-enoylamino)-2-sulfobutanedioate (PubChem CID 172998046) has the molecular formula C22H37NNa2O8S and a molecular weight of 521.58 g/mol. Its IUPAC name is disodium;2-(octadec-9-enoylamino)-2-sulfobutanedioate.

Molecular Properties

Compound Namedisodium;2-(octadec-9-enoylamino)-2-sulfobutanedioate
PubChem CID172998046
Molecular FormulaC22H37NNa2O8S
Molecular Weight521.58 g/mol
Exact Mass521.20
IUPAC Namedisodium;2-(octadec-9-enoylamino)-2-sulfobutanedioate
SMILESCCCCCCCCC=CCCCCCCCC(=O)NC(CC(=O)[O-])(C(=O)[O-])S(=O)(=O)O.[Na+].[Na+]
InChIInChI=1S/C22H39NO8S.2Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19(24)23-22(21(27)28,18-20(25)26)32(29,30)31;;/h9-10H,2-8,11-18H2,1H3,(H,23,24)(H,25,26)(H,27,28)(H,29,30,31);;/q;2*+1/p-2
InChIKeyGFTHFTCNWNKOQP-UHFFFAOYSA-L
XLogP-4.38
TPSA163.73 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds20
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.58
LogP ≤ 5-4.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

lithium (Z)-octadec-9-enoate
CID 23673654
sodium;cobalt(2+);octadecanoate;octadec-9-enoate;tetradecanoate
CID 173324168
4-amino-2-(octadecanoylamino)-4-oxo-2-sulfobutanoic acid
CID 175577734
hexakis((Z)-octadec-9-enoate);uranium
CID 173422763
(E)-triacont-15-enoate
CID 59800253
tris((Z)-icos-11-enoate);neodymium(3+)
CID 175691985
methane;2-[[(Z)-octadec-9-enoyl]sulfamoyl]ethylazanium;2,2,2-trifluoroacetate
CID 167616549
tris((Z)-icos-9-enoate);scandium(3+)
CID 175691845
holmium(3+);tris((Z)-octadec-9-enoate)
CID 173065426
copper bis((Z)-octadec-11-enoate)
CID 175691872
copper bis((Z)-octadec-9-enoate)
CID 6436661
erbium(3+);tris((Z)-octadec-11-enoate)
CID 175691885

Frequently Asked Questions

What is the IUPAC name of disodium;2-(octadec-9-enoylamino)-2-sulfobutanedioate?
The IUPAC name of disodium;2-(octadec-9-enoylamino)-2-sulfobutanedioate (CID 172998046) is disodium;2-(octadec-9-enoylamino)-2-sulfobutanedioate.
What is the SMILES notation for disodium;2-(octadec-9-enoylamino)-2-sulfobutanedioate?
The canonical SMILES for disodium;2-(octadec-9-enoylamino)-2-sulfobutanedioate is CCCCCCCCC=CCCCCCCCC(=O)NC(CC(=O)[O-])(C(=O)[O-])S(=O)(=O)O.[Na+].[Na+].
What is the InChIKey of disodium;2-(octadec-9-enoylamino)-2-sulfobutanedioate?
The InChIKey is GFTHFTCNWNKOQP-UHFFFAOYSA-L. The full InChI is InChI=1S/C22H39NO8S.2Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19(24)23-22(21(27)28,18-20(25)26)32(29,30)31;;/h9-10H,2-8,11-18H2,1H3,(H,23,24)(H,25,26)(H,27,28)(H,29,30,31);;/q;2*+1/p-2.
What are the key properties of disodium;2-(octadec-9-enoylamino)-2-sulfobutanedioate?
disodium;2-(octadec-9-enoylamino)-2-sulfobutanedioate has a molecular weight of 521.58 g/mol, XLogP of -4.38, 20 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;2-(octadec-9-enoylamino)-2-sulfobutanedioate is sourced from PubChem (CID 172998046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).