disodium;1-ethoxyethanol;(Z)-octadec-9-enamide;2-sulfobutanedioate

C26H49NNa2O10S — CID 157242398

IUPACdisodium;1-ethoxyethanol;(Z)-octadec-9-enamide;2-sulfobutanedioate
SMILESCCCCCCCC/C=C\CCCCCCCC(N)=O.CCOC(C)O.O=C([O-])CC(C(=O)[O-])S(=O)(=O)O.[Na+].[Na+]
InChIInChI=1S/C18H35NO.C4H6O7S.C4H10O2.2Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;5-3(6)1-2(4(7)8)12(9,10)11;1-3-6-4(2)5;;/h9-10H,2-8,11-17H2,1H3,(H2,19,20);2H,1H2,(H,5,6)(H,7,8)(H,9,10,11);4-5H,3H2,1-2H3;;/q;;;2*+1/p-2/b10-9-;;;;
InChIKeyAIEVQLRYBUIFIX-HKIWRJGFSA-L
MW613.72 g/mol
LogP-3.99
Rot. Bonds21

About disodium;1-ethoxyethanol;(Z)-octadec-9-enamide;2-sulfobutanedioate

disodium;1-ethoxyethanol;(Z)-octadec-9-enamide;2-sulfobutanedioate (PubChem CID 157242398) has the molecular formula C26H49NNa2O10S and a molecular weight of 613.72 g/mol. Its IUPAC name is disodium;1-ethoxyethanol;(Z)-octadec-9-enamide;2-sulfobutanedioate.

Molecular Properties

Compound Namedisodium;1-ethoxyethanol;(Z)-octadec-9-enamide;2-sulfobutanedioate
PubChem CID157242398
Molecular FormulaC26H49NNa2O10S
Molecular Weight613.72 g/mol
Exact Mass613.29
IUPAC Namedisodium;1-ethoxyethanol;(Z)-octadec-9-enamide;2-sulfobutanedioate
SMILESCCCCCCCC/C=C\CCCCCCCC(N)=O.CCOC(C)O.O=C([O-])CC(C(=O)[O-])S(=O)(=O)O.[Na+].[Na+]
InChIInChI=1S/C18H35NO.C4H6O7S.C4H10O2.2Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;5-3(6)1-2(4(7)8)12(9,10)11;1-3-6-4(2)5;;/h9-10H,2-8,11-17H2,1H3,(H2,19,20);2H,1H2,(H,5,6)(H,7,8)(H,9,10,11);4-5H,3H2,1-2H3;;/q;;;2*+1/p-2/b10-9-;;;;
InChIKeyAIEVQLRYBUIFIX-HKIWRJGFSA-L
XLogP-3.99
TPSA207.18 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds21
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500613.72
LogP ≤ 5-3.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

disodium;(Z)-N-propan-2-yloctadec-9-enamide;2-sulfobutanedioate
CID 173446895
disodium;hexadecane;2-sulfobutanedioate
CID 173377291
disodium;(Z)-N'-(2-hydroxyethyl)octadec-9-enehydrazide;2-sulfobutanedioate
CID 173181619
disodium;2-(2-hydroxyethoxy)ethanol;(Z)-12-hydroxyoctadec-9-enoic acid;2-sulfobutanedioate
CID 175578836
sodium;hydride;(Z)-octadec-9-enamide;sulfuric acid
CID 174552501
disodium;4-[(E)-octadec-9-enyl]imino-4-oxido-2-sulfobutanoate
CID 170848714
calcium;(Z)-octadec-9-enamide;carbonate
CID 87780196
disodium;4-[2-(12-hydroxyoctadec-9-enoylamino)ethoxy]-4-oxo-2-sulfobutanoate
CID 169423580
octadec-9-enamide
CID 75990485
(Z)-tetratriacont-9-enamide
CID 86624387
(E)-icos-11-enamide
CID 5365373
(Z)-(113C)octadec-9-enamide
CID 175811454

Frequently Asked Questions

What is the IUPAC name of disodium;1-ethoxyethanol;(Z)-octadec-9-enamide;2-sulfobutanedioate?
The IUPAC name of disodium;1-ethoxyethanol;(Z)-octadec-9-enamide;2-sulfobutanedioate (CID 157242398) is disodium;1-ethoxyethanol;(Z)-octadec-9-enamide;2-sulfobutanedioate.
What is the SMILES notation for disodium;1-ethoxyethanol;(Z)-octadec-9-enamide;2-sulfobutanedioate?
The canonical SMILES for disodium;1-ethoxyethanol;(Z)-octadec-9-enamide;2-sulfobutanedioate is CCCCCCCC/C=C\CCCCCCCC(N)=O.CCOC(C)O.O=C([O-])CC(C(=O)[O-])S(=O)(=O)O.[Na+].[Na+].
What is the InChIKey of disodium;1-ethoxyethanol;(Z)-octadec-9-enamide;2-sulfobutanedioate?
The InChIKey is AIEVQLRYBUIFIX-HKIWRJGFSA-L. The full InChI is InChI=1S/C18H35NO.C4H6O7S.C4H10O2.2Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;5-3(6)1-2(4(7)8)12(9,10)11;1-3-6-4(2)5;;/h9-10H,2-8,11-17H2,1H3,(H2,19,20);2H,1H2,(H,5,6)(H,7,8)(H,9,10,11);4-5H,3H2,1-2H3;;/q;;;2*+1/p-2/b10-9-;;;;.
What are the key properties of disodium;1-ethoxyethanol;(Z)-octadec-9-enamide;2-sulfobutanedioate?
disodium;1-ethoxyethanol;(Z)-octadec-9-enamide;2-sulfobutanedioate has a molecular weight of 613.72 g/mol, XLogP of -3.99, 21 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;1-ethoxyethanol;(Z)-octadec-9-enamide;2-sulfobutanedioate is sourced from PubChem (CID 157242398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).