sodium (Z)-N-[2-[2-hydroxyethyl-(2-hydroxy-3-sulfopropyl)amino]ethyl]octadec-9-enimidate

C25H49N2NaO6S — CID 102267572

IUPACsodium (Z)-N-[2-[2-hydroxyethyl-(2-hydroxy-3-sulfopropyl)amino]ethyl]octadec-9-enimidate
SMILESCCCCCCCC/C=C\CCCCCCC/C([O-])=N/CCN(CCO)CC(O)CS(=O)(=O)O.[Na+]
InChIInChI=1S/C25H50N2O6S.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-25(30)26-18-19-27(20-21-28)22-24(29)23-34(31,32)33;/h9-10,24,28-29H,2-8,11-23H2,1H3,(H,26,30)(H,31,32,33);/q;+1/p-1/b10-9-;
InChIKeyHPHSQXYITTYVEY-KVVVOXFISA-M
MW528.73 g/mol
LogP0.33
Rot. Bonds24

About sodium (Z)-N-[2-[2-hydroxyethyl-(2-hydroxy-3-sulfopropyl)amino]ethyl]octadec-9-enimidate

sodium (Z)-N-[2-[2-hydroxyethyl-(2-hydroxy-3-sulfopropyl)amino]ethyl]octadec-9-enimidate (PubChem CID 102267572) has the molecular formula C25H49N2NaO6S and a molecular weight of 528.73 g/mol. Its IUPAC name is sodium (Z)-N-[2-[2-hydroxyethyl-(2-hydroxy-3-sulfopropyl)amino]ethyl]octadec-9-enimidate.

Molecular Properties

Compound Namesodium (Z)-N-[2-[2-hydroxyethyl-(2-hydroxy-3-sulfopropyl)amino]ethyl]octadec-9-enimidate
PubChem CID102267572
Molecular FormulaC25H49N2NaO6S
Molecular Weight528.73 g/mol
Exact Mass528.32
IUPAC Namesodium (Z)-N-[2-[2-hydroxyethyl-(2-hydroxy-3-sulfopropyl)amino]ethyl]octadec-9-enimidate
SMILESCCCCCCCC/C=C\CCCCCCC/C([O-])=N/CCN(CCO)CC(O)CS(=O)(=O)O.[Na+]
InChIInChI=1S/C25H50N2O6S.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-25(30)26-18-19-27(20-21-28)22-24(29)23-34(31,32)33;/h9-10,24,28-29H,2-8,11-23H2,1H3,(H,26,30)(H,31,32,33);/q;+1/p-1/b10-9-;
InChIKeyHPHSQXYITTYVEY-KVVVOXFISA-M
XLogP0.33
TPSA133.49 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds24
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.73
LogP ≤ 50.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-hydroxy-3-[2-hydroxyethyl-[2-[[(E)-octadec-9-enoyl]amino]ethyl]amino]propane-1-sulfonic acid
CID 98048676
potassium (E)-N-(3-sulfopropyl)octadec-9-enimidate
CID 101283847
sodium 2-hydroxy-3-[2-hydroxyethyl-[2-[[(E)-octadec-9-enoyl]amino]ethyl]amino]propane-1-sulfonate
CID 23668643
sodium 2-hydroxy-3-[2-hydroxyethyl-[2-(octadec-9-enoylamino)ethyl]amino]propane-1-sulfonate
CID 53432490
sodium (Z)-N-(2-sulfooxyethyl)octadec-9-enimidate
CID 170847700
(2R)-3-[bis(2-hydroxyethyl)amino]-2-hydroxypropane-1-sulfonic acid
CID 7157234
lithium N-[2-[2-carboxyethyl(2-hydroxypropyl)amino]ethyl]octanimidate
CID 101286122
sodium N-(4-sulfobutyl)tridecanimidate
CID 101284390
sodium N-(4-sulfobutyl)octanimidate
CID 101284371
sodium N-(2-sulfoethyl)pentadecanimidate
CID 101283121
sodium N-(2-sulfoethyl)hexadecanimidate
CID 101283125
sodium N-(2-sulfoethyl)heptadecanimidate
CID 101283128

Frequently Asked Questions

What is the IUPAC name of sodium (Z)-N-[2-[2-hydroxyethyl-(2-hydroxy-3-sulfopropyl)amino]ethyl]octadec-9-enimidate?
The IUPAC name of sodium (Z)-N-[2-[2-hydroxyethyl-(2-hydroxy-3-sulfopropyl)amino]ethyl]octadec-9-enimidate (CID 102267572) is sodium (Z)-N-[2-[2-hydroxyethyl-(2-hydroxy-3-sulfopropyl)amino]ethyl]octadec-9-enimidate.
What is the SMILES notation for sodium (Z)-N-[2-[2-hydroxyethyl-(2-hydroxy-3-sulfopropyl)amino]ethyl]octadec-9-enimidate?
The canonical SMILES for sodium (Z)-N-[2-[2-hydroxyethyl-(2-hydroxy-3-sulfopropyl)amino]ethyl]octadec-9-enimidate is CCCCCCCC/C=C\CCCCCCC/C([O-])=N/CCN(CCO)CC(O)CS(=O)(=O)O.[Na+].
What is the InChIKey of sodium (Z)-N-[2-[2-hydroxyethyl-(2-hydroxy-3-sulfopropyl)amino]ethyl]octadec-9-enimidate?
The InChIKey is HPHSQXYITTYVEY-KVVVOXFISA-M. The full InChI is InChI=1S/C25H50N2O6S.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-25(30)26-18-19-27(20-21-28)22-24(29)23-34(31,32)33;/h9-10,24,28-29H,2-8,11-23H2,1H3,(H,26,30)(H,31,32,33);/q;+1/p-1/b10-9-;.
What are the key properties of sodium (Z)-N-[2-[2-hydroxyethyl-(2-hydroxy-3-sulfopropyl)amino]ethyl]octadec-9-enimidate?
sodium (Z)-N-[2-[2-hydroxyethyl-(2-hydroxy-3-sulfopropyl)amino]ethyl]octadec-9-enimidate has a molecular weight of 528.73 g/mol, XLogP of 0.33, 24 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (Z)-N-[2-[2-hydroxyethyl-(2-hydroxy-3-sulfopropyl)amino]ethyl]octadec-9-enimidate is sourced from PubChem (CID 102267572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).