disodium;(Z)-N-propan-2-yloctadec-9-enamide;2-sulfobutanedioate

C25H45NNa2O8S — CID 173446895

IUPACdisodium;(Z)-N-propan-2-yloctadec-9-enamide;2-sulfobutanedioate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)NC(C)C.O=C([O-])CC(C(=O)[O-])S(=O)(=O)O.[Na+].[Na+]
InChIInChI=1S/C21H41NO.C4H6O7S.2Na/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21(23)22-20(2)3;5-3(6)1-2(4(7)8)12(9,10)11;;/h11-12,20H,4-10,13-19H2,1-3H3,(H,22,23);2H,1H2,(H,5,6)(H,7,8)(H,9,10,11);;/q;;2*+1/p-2/b12-11-;;;
InChIKeyZGZABPNHESEOAK-XSMOKHOMSA-L
MW565.68 g/mol
LogP-3.31
Rot. Bonds20

About disodium;(Z)-N-propan-2-yloctadec-9-enamide;2-sulfobutanedioate

disodium;(Z)-N-propan-2-yloctadec-9-enamide;2-sulfobutanedioate (PubChem CID 173446895) has the molecular formula C25H45NNa2O8S and a molecular weight of 565.68 g/mol. Its IUPAC name is disodium;(Z)-N-propan-2-yloctadec-9-enamide;2-sulfobutanedioate.

Molecular Properties

Compound Namedisodium;(Z)-N-propan-2-yloctadec-9-enamide;2-sulfobutanedioate
PubChem CID173446895
Molecular FormulaC25H45NNa2O8S
Molecular Weight565.68 g/mol
Exact Mass565.27
IUPAC Namedisodium;(Z)-N-propan-2-yloctadec-9-enamide;2-sulfobutanedioate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)NC(C)C.O=C([O-])CC(C(=O)[O-])S(=O)(=O)O.[Na+].[Na+]
InChIInChI=1S/C21H41NO.C4H6O7S.2Na/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21(23)22-20(2)3;5-3(6)1-2(4(7)8)12(9,10)11;;/h11-12,20H,4-10,13-19H2,1-3H3,(H,22,23);2H,1H2,(H,5,6)(H,7,8)(H,9,10,11);;/q;;2*+1/p-2/b12-11-;;;
InChIKeyZGZABPNHESEOAK-XSMOKHOMSA-L
XLogP-3.31
TPSA163.73 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds20
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.68
LogP ≤ 5-3.31
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

disodium;(Z)-N'-(2-hydroxyethyl)octadec-9-enehydrazide;2-sulfobutanedioate
CID 173181619
disodium;hexadecane;2-sulfobutanedioate
CID 173377291
disodium;1-ethoxyethanol;(Z)-octadec-9-enamide;2-sulfobutanedioate
CID 157242398
diazanium;(2S)-2-[[(Z)-octadec-9-enoyl]amino]butanedioate
CID 139658985
disodium;4-[(E)-octadec-9-enyl]imino-4-oxido-2-sulfobutanoate
CID 170848714
disodium;4-[[(E)-octadec-9-enyl]amino]-4-oxo-2-sulfonatobutanoate
CID 11970577
sodium;bis(dodecanoic acid);4-hydroxy-4-oxo-2-sulfobutanoate
CID 157219630
disodium;2-(2-hydroxyethoxy)ethanol;(Z)-12-hydroxyoctadec-9-enoic acid;2-sulfobutanedioate
CID 175578836
disodium;4-[1-[[(E)-octadec-9-enoyl]amino]propan-2-yloxy]-4-oxo-2-sulfonatobutanoate
CID 6437274
disodium;4-[2-(12-hydroxyoctadec-9-enoylamino)ethoxy]-4-oxo-2-sulfobutanoate
CID 169423580
4-[[(Z)-octadec-9-enyl]amino]-4-oxo-3-sulfobutanoic acid
CID 20846321
sodium 1-(octadecanoylamino)ethanesulfonic acid
CID 20529853

Frequently Asked Questions

What is the IUPAC name of disodium;(Z)-N-propan-2-yloctadec-9-enamide;2-sulfobutanedioate?
The IUPAC name of disodium;(Z)-N-propan-2-yloctadec-9-enamide;2-sulfobutanedioate (CID 173446895) is disodium;(Z)-N-propan-2-yloctadec-9-enamide;2-sulfobutanedioate.
What is the SMILES notation for disodium;(Z)-N-propan-2-yloctadec-9-enamide;2-sulfobutanedioate?
The canonical SMILES for disodium;(Z)-N-propan-2-yloctadec-9-enamide;2-sulfobutanedioate is CCCCCCCC/C=C\CCCCCCCC(=O)NC(C)C.O=C([O-])CC(C(=O)[O-])S(=O)(=O)O.[Na+].[Na+].
What is the InChIKey of disodium;(Z)-N-propan-2-yloctadec-9-enamide;2-sulfobutanedioate?
The InChIKey is ZGZABPNHESEOAK-XSMOKHOMSA-L. The full InChI is InChI=1S/C21H41NO.C4H6O7S.2Na/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21(23)22-20(2)3;5-3(6)1-2(4(7)8)12(9,10)11;;/h11-12,20H,4-10,13-19H2,1-3H3,(H,22,23);2H,1H2,(H,5,6)(H,7,8)(H,9,10,11);;/q;;2*+1/p-2/b12-11-;;;.
What are the key properties of disodium;(Z)-N-propan-2-yloctadec-9-enamide;2-sulfobutanedioate?
disodium;(Z)-N-propan-2-yloctadec-9-enamide;2-sulfobutanedioate has a molecular weight of 565.68 g/mol, XLogP of -3.31, 20 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;(Z)-N-propan-2-yloctadec-9-enamide;2-sulfobutanedioate is sourced from PubChem (CID 173446895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).