sodium 2-[carboxymethyl-[2-[[(E)-hept-5-enoyl]amino]ethyl]-(2-hydroxyethyl)azaniumyl]acetate

C15H26N2NaO6+ — CID 101280649

IUPACsodium 2-[carboxymethyl-[2-[[(E)-hept-5-enoyl]amino]ethyl]-(2-hydroxyethyl)azaniumyl]acetate
SMILESC/C=C/CCCC(=O)NCC[N+](CCO)(CC(=O)[O-])CC(=O)O.[Na+]
InChIInChI=1S/C15H26N2O6.Na/c1-2-3-4-5-6-13(19)16-7-8-17(9-10-18,11-14(20)21)12-15(22)23;/h2-3,18H,4-12H2,1H3,(H2-,16,19,20,21,22,23);/q;+1/b3-2+;
InChIKeyGXUSWNSISLLTTD-SQQVDAMQSA-N
MW353.37 g/mol
LogP-4.50
Rot. Bonds13

About sodium 2-[carboxymethyl-[2-[[(E)-hept-5-enoyl]amino]ethyl]-(2-hydroxyethyl)azaniumyl]acetate

sodium 2-[carboxymethyl-[2-[[(E)-hept-5-enoyl]amino]ethyl]-(2-hydroxyethyl)azaniumyl]acetate (PubChem CID 101280649) has the molecular formula C15H26N2NaO6+ and a molecular weight of 353.37 g/mol. Its IUPAC name is sodium 2-[carboxymethyl-[2-[[(E)-hept-5-enoyl]amino]ethyl]-(2-hydroxyethyl)azaniumyl]acetate.

Molecular Properties

Compound Namesodium 2-[carboxymethyl-[2-[[(E)-hept-5-enoyl]amino]ethyl]-(2-hydroxyethyl)azaniumyl]acetate
PubChem CID101280649
Molecular FormulaC15H26N2NaO6+
Molecular Weight353.37 g/mol
Exact Mass353.17
IUPAC Namesodium 2-[carboxymethyl-[2-[[(E)-hept-5-enoyl]amino]ethyl]-(2-hydroxyethyl)azaniumyl]acetate
SMILESC/C=C/CCCC(=O)NCC[N+](CCO)(CC(=O)[O-])CC(=O)O.[Na+]
InChIInChI=1S/C15H26N2O6.Na/c1-2-3-4-5-6-13(19)16-7-8-17(9-10-18,11-14(20)21)12-15(22)23;/h2-3,18H,4-12H2,1H3,(H2-,16,19,20,21,22,23);/q;+1/b3-2+;
InChIKeyGXUSWNSISLLTTD-SQQVDAMQSA-N
XLogP-4.50
TPSA126.76 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.37
LogP ≤ 5-4.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

potassium 3-[2-carboxyethyl-[2-[[(E)-hept-5-enoyl]amino]ethyl]-(2-hydroxyethyl)azaniumyl]propanoate
CID 101280694
potassium 2-[carboxymethyl-[2-[[(E)-hept-4-enoyl]amino]ethyl]-(2-hydroxyethyl)azaniumyl]acetate
CID 101280643
lithium 5-[4-carboxybutyl-[2-[[(E)-hept-5-enoyl]amino]ethyl]-(2-hydroxyethyl)azaniumyl]pentanoate
CID 101280995
lithium 2-[carboxymethyl-[2-[[(E)-hept-2-enoyl]amino]ethyl]-(2-hydroxyethyl)azaniumyl]acetate
CID 101280636
sodium 5-[4-carboxybutyl-[2-[[(E)-hept-4-enoyl]amino]ethyl]-(2-hydroxyethyl)azaniumyl]pentanoate
CID 101281034
calcium bis(3-[2-carboxyethyl-[2-[[(E)-hept-4-enoyl]amino]ethyl]-(2-hydroxyethyl)azaniumyl]propanoate)
CID 101280713
potassium 3-[2-carboxyethyl-[2-(hept-6-enoylamino)ethyl]-(2-hydroxyethyl)azaniumyl]propanoate
CID 101280695
5-[4-carboxybutyl-[2-[[(E)-hept-3-enoyl]amino]ethyl]-(2-hydroxyethyl)azaniumyl]pentanoate
CID 177430456
calcium bis(4-[3-carboxypropyl-(2-hydroxyethyl)-[(E)-oct-6-enyl]azaniumyl]butanoate)
CID 101282011
potassium 4-[3-carboxypropyl-(2-hydroxyethyl)-[(E)-oct-6-enyl]azaniumyl]butanoate
CID 101281990
calcium bis(5-[4-carboxybutyl-[2-(hept-6-enoylamino)ethyl]-(2-hydroxyethyl)azaniumyl]pentanoate)
CID 101281056
calcium bis(5-[4-carboxybutyl-[2-[[(E)-hept-3-enoyl]amino]ethyl]-(2-hydroxyethyl)azaniumyl]pentanoate)
CID 101281053

Frequently Asked Questions

What is the IUPAC name of sodium 2-[carboxymethyl-[2-[[(E)-hept-5-enoyl]amino]ethyl]-(2-hydroxyethyl)azaniumyl]acetate?
The IUPAC name of sodium 2-[carboxymethyl-[2-[[(E)-hept-5-enoyl]amino]ethyl]-(2-hydroxyethyl)azaniumyl]acetate (CID 101280649) is sodium 2-[carboxymethyl-[2-[[(E)-hept-5-enoyl]amino]ethyl]-(2-hydroxyethyl)azaniumyl]acetate.
What is the SMILES notation for sodium 2-[carboxymethyl-[2-[[(E)-hept-5-enoyl]amino]ethyl]-(2-hydroxyethyl)azaniumyl]acetate?
The canonical SMILES for sodium 2-[carboxymethyl-[2-[[(E)-hept-5-enoyl]amino]ethyl]-(2-hydroxyethyl)azaniumyl]acetate is C/C=C/CCCC(=O)NCC[N+](CCO)(CC(=O)[O-])CC(=O)O.[Na+].
What is the InChIKey of sodium 2-[carboxymethyl-[2-[[(E)-hept-5-enoyl]amino]ethyl]-(2-hydroxyethyl)azaniumyl]acetate?
The InChIKey is GXUSWNSISLLTTD-SQQVDAMQSA-N. The full InChI is InChI=1S/C15H26N2O6.Na/c1-2-3-4-5-6-13(19)16-7-8-17(9-10-18,11-14(20)21)12-15(22)23;/h2-3,18H,4-12H2,1H3,(H2-,16,19,20,21,22,23);/q;+1/b3-2+;.
What are the key properties of sodium 2-[carboxymethyl-[2-[[(E)-hept-5-enoyl]amino]ethyl]-(2-hydroxyethyl)azaniumyl]acetate?
sodium 2-[carboxymethyl-[2-[[(E)-hept-5-enoyl]amino]ethyl]-(2-hydroxyethyl)azaniumyl]acetate has a molecular weight of 353.37 g/mol, XLogP of -4.50, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-[carboxymethyl-[2-[[(E)-hept-5-enoyl]amino]ethyl]-(2-hydroxyethyl)azaniumyl]acetate is sourced from PubChem (CID 101280649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).