sodium 3-[2-carboxypropyl-(2-hydroxyethyl)-[(E)-oct-1-enyl]azaniumyl]-2-methylpropanoate

C18H33NNaO5+ — CID 101281957

IUPACsodium 3-[2-carboxypropyl-(2-hydroxyethyl)-[(E)-oct-1-enyl]azaniumyl]-2-methylpropanoate
SMILESCCCCCC/C=C/[N+](CCO)(CC(C)C(=O)[O-])CC(C)C(=O)O.[Na+]
InChIInChI=1S/C18H33NO5.Na/c1-4-5-6-7-8-9-10-19(11-12-20,13-15(2)17(21)22)14-16(3)18(23)24;/h9-10,15-16,20H,4-8,11-14H2,1-3H3,(H-,21,22,23,24);/q;+1/b10-9+;
InChIKeyPGWSYZYJCHRINS-RRABGKBLSA-N
MW366.45 g/mol
LogP-1.61
Rot. Bonds14

About sodium 3-[2-carboxypropyl-(2-hydroxyethyl)-[(E)-oct-1-enyl]azaniumyl]-2-methylpropanoate

sodium 3-[2-carboxypropyl-(2-hydroxyethyl)-[(E)-oct-1-enyl]azaniumyl]-2-methylpropanoate (PubChem CID 101281957) has the molecular formula C18H33NNaO5+ and a molecular weight of 366.45 g/mol. Its IUPAC name is sodium 3-[2-carboxypropyl-(2-hydroxyethyl)-[(E)-oct-1-enyl]azaniumyl]-2-methylpropanoate.

Molecular Properties

Compound Namesodium 3-[2-carboxypropyl-(2-hydroxyethyl)-[(E)-oct-1-enyl]azaniumyl]-2-methylpropanoate
PubChem CID101281957
Molecular FormulaC18H33NNaO5+
Molecular Weight366.45 g/mol
Exact Mass366.23
IUPAC Namesodium 3-[2-carboxypropyl-(2-hydroxyethyl)-[(E)-oct-1-enyl]azaniumyl]-2-methylpropanoate
SMILESCCCCCC/C=C/[N+](CCO)(CC(C)C(=O)[O-])CC(C)C(=O)O.[Na+]
InChIInChI=1S/C18H33NO5.Na/c1-4-5-6-7-8-9-10-19(11-12-20,13-15(2)17(21)22)14-16(3)18(23)24;/h9-10,15-16,20H,4-8,11-14H2,1-3H3,(H-,21,22,23,24);/q;+1/b10-9+;
InChIKeyPGWSYZYJCHRINS-RRABGKBLSA-N
XLogP-1.61
TPSA97.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.45
LogP ≤ 5-1.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

3-[bis(2-carboxypropyl)-[(E)-docos-1-enyl]azaniumyl]-2-methylpropanoate
CID 177462206
3-[bis(2-carboxypropyl)-[(E)-tetradec-1-enyl]azaniumyl]-2-methylpropanoate
CID 177416264
3-[bis(2-carboxypropyl)-[(E)-icos-9-enyl]azaniumyl]-2-methylpropanoate
CID 177443934
3-[bis(2-carboxypropyl)-[(E)-octadec-11-enyl]azaniumyl]-2-methylpropanoate
CID 177443645
3-[bis(2-carboxypropyl)-[(E)-tetradec-5-enyl]azaniumyl]-2-methylpropanoate
CID 177437208
sodium 3-[2-carboxypropyl-[2-(heptanoylamino)ethyl]-(2-hydroxyethyl)azaniumyl]-2-methylpropanoate
CID 101280726
3-[bis(2-carboxypropyl)-[(E)-tricos-19-enyl]azaniumyl]-2-methylpropanoate
CID 177471504
lithium 3-[2-carboxypropyl-(2-hydroxyethyl)-[(E)-oct-4-enyl]azaniumyl]-2-methylpropanoate
CID 101281967
4-[bis(3-carboxybutyl)-[(E)-dodec-7-enyl]azaniumyl]-2-methylbutanoate
CID 177456394
bis(1-carboxyethyl)-(2-hydroxyethyl)-[(E)-oct-1-enyl]azanium
CID 101279614
4-[bis(3-carboxybutyl)-[(E)-tetracos-8-enyl]azaniumyl]-2-methylbutanoate
CID 177388702
4-[bis(3-carboxybutyl)-[(E)-tricos-4-enyl]azaniumyl]-2-methylbutanoate
CID 177454191

Frequently Asked Questions

What is the IUPAC name of sodium 3-[2-carboxypropyl-(2-hydroxyethyl)-[(E)-oct-1-enyl]azaniumyl]-2-methylpropanoate?
The IUPAC name of sodium 3-[2-carboxypropyl-(2-hydroxyethyl)-[(E)-oct-1-enyl]azaniumyl]-2-methylpropanoate (CID 101281957) is sodium 3-[2-carboxypropyl-(2-hydroxyethyl)-[(E)-oct-1-enyl]azaniumyl]-2-methylpropanoate.
What is the SMILES notation for sodium 3-[2-carboxypropyl-(2-hydroxyethyl)-[(E)-oct-1-enyl]azaniumyl]-2-methylpropanoate?
The canonical SMILES for sodium 3-[2-carboxypropyl-(2-hydroxyethyl)-[(E)-oct-1-enyl]azaniumyl]-2-methylpropanoate is CCCCCC/C=C/[N+](CCO)(CC(C)C(=O)[O-])CC(C)C(=O)O.[Na+].
What is the InChIKey of sodium 3-[2-carboxypropyl-(2-hydroxyethyl)-[(E)-oct-1-enyl]azaniumyl]-2-methylpropanoate?
The InChIKey is PGWSYZYJCHRINS-RRABGKBLSA-N. The full InChI is InChI=1S/C18H33NO5.Na/c1-4-5-6-7-8-9-10-19(11-12-20,13-15(2)17(21)22)14-16(3)18(23)24;/h9-10,15-16,20H,4-8,11-14H2,1-3H3,(H-,21,22,23,24);/q;+1/b10-9+;.
What are the key properties of sodium 3-[2-carboxypropyl-(2-hydroxyethyl)-[(E)-oct-1-enyl]azaniumyl]-2-methylpropanoate?
sodium 3-[2-carboxypropyl-(2-hydroxyethyl)-[(E)-oct-1-enyl]azaniumyl]-2-methylpropanoate has a molecular weight of 366.45 g/mol, XLogP of -1.61, 14 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3-[2-carboxypropyl-(2-hydroxyethyl)-[(E)-oct-1-enyl]azaniumyl]-2-methylpropanoate is sourced from PubChem (CID 101281957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).