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

C15H26LiN2O6+ — CID 101280636

IUPAClithium 2-[carboxymethyl-[2-[[(E)-hept-2-enoyl]amino]ethyl]-(2-hydroxyethyl)azaniumyl]acetate
SMILESCCCC/C=C/C(=O)NCC[N+](CCO)(CC(=O)[O-])CC(=O)O.[Li+]
InChIInChI=1S/C15H26N2O6.Li/c1-2-3-4-5-6-13(19)16-7-8-17(9-10-18,11-14(20)21)12-15(22)23;/h5-6,18H,2-4,7-12H2,1H3,(H2-,16,19,20,21,22,23);/q;+1/b6-5+;
InChIKeyFJLJMDCRVMGGJL-IPZCTEOASA-N
MW337.32 g/mol
LogP-4.50
Rot. Bonds13

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

lithium 2-[carboxymethyl-[2-[[(E)-hept-2-enoyl]amino]ethyl]-(2-hydroxyethyl)azaniumyl]acetate (PubChem CID 101280636) has the molecular formula C15H26LiN2O6+ and a molecular weight of 337.32 g/mol. Its IUPAC name is lithium 2-[carboxymethyl-[2-[[(E)-hept-2-enoyl]amino]ethyl]-(2-hydroxyethyl)azaniumyl]acetate.

Molecular Properties

Compound Namelithium 2-[carboxymethyl-[2-[[(E)-hept-2-enoyl]amino]ethyl]-(2-hydroxyethyl)azaniumyl]acetate
PubChem CID101280636
Molecular FormulaC15H26LiN2O6+
Molecular Weight337.32 g/mol
Exact Mass337.19
IUPAC Namelithium 2-[carboxymethyl-[2-[[(E)-hept-2-enoyl]amino]ethyl]-(2-hydroxyethyl)azaniumyl]acetate
SMILESCCCC/C=C/C(=O)NCC[N+](CCO)(CC(=O)[O-])CC(=O)O.[Li+]
InChIInChI=1S/C15H26N2O6.Li/c1-2-3-4-5-6-13(19)16-7-8-17(9-10-18,11-14(20)21)12-15(22)23;/h5-6,18H,2-4,7-12H2,1H3,(H2-,16,19,20,21,22,23);/q;+1/b6-5+;
InChIKeyFJLJMDCRVMGGJL-IPZCTEOASA-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 ≤ 500337.32
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': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

bis(4-carboxybutyl)-[2-[[(E)-hept-2-enoyl]amino]ethyl]-(2-hydroxyethyl)azanium
CID 101280972
sodium 2-[carboxymethyl-[2-[[(E)-hept-5-enoyl]amino]ethyl]-(2-hydroxyethyl)azaniumyl]acetate
CID 101280649
potassium 2-[carboxymethyl-[2-[[(E)-hept-4-enoyl]amino]ethyl]-(2-hydroxyethyl)azaniumyl]acetate
CID 101280643
2-[bis(carboxymethyl)-[(E)-nonadec-14-enyl]azaniumyl]acetate
CID 177449697
2-[bis(carboxymethyl)-[(E)-tetracos-11-enyl]azaniumyl]acetate
CID 177456430
2-[bis(carboxymethyl)-[(E)-pentadec-3-enyl]azaniumyl]acetate
CID 177403722
2-[bis(carboxymethyl)-[(E)-icos-7-enyl]azaniumyl]acetate
CID 177384557
2-[bis(carboxymethyl)-[(E)-octadec-3-enyl]azaniumyl]acetate
CID 177497033
2-[bis(carboxymethyl)-[(E)-icos-12-enyl]azaniumyl]acetate
CID 177404568
3-[[(E)-oct-2-enoyl]amino]propanoic acid
CID 101276344
2-[bis(carboxymethyl)-[(E)-docos-18-enyl]azaniumyl]acetate
CID 177422870
N-[2-(icos-2-enoylamino)ethyl]icos-2-enamide
CID 87333364

Frequently Asked Questions

What is the IUPAC name of lithium 2-[carboxymethyl-[2-[[(E)-hept-2-enoyl]amino]ethyl]-(2-hydroxyethyl)azaniumyl]acetate?
The IUPAC name of lithium 2-[carboxymethyl-[2-[[(E)-hept-2-enoyl]amino]ethyl]-(2-hydroxyethyl)azaniumyl]acetate (CID 101280636) is lithium 2-[carboxymethyl-[2-[[(E)-hept-2-enoyl]amino]ethyl]-(2-hydroxyethyl)azaniumyl]acetate.
What is the SMILES notation for lithium 2-[carboxymethyl-[2-[[(E)-hept-2-enoyl]amino]ethyl]-(2-hydroxyethyl)azaniumyl]acetate?
The canonical SMILES for lithium 2-[carboxymethyl-[2-[[(E)-hept-2-enoyl]amino]ethyl]-(2-hydroxyethyl)azaniumyl]acetate is CCCC/C=C/C(=O)NCC[N+](CCO)(CC(=O)[O-])CC(=O)O.[Li+].
What is the InChIKey of lithium 2-[carboxymethyl-[2-[[(E)-hept-2-enoyl]amino]ethyl]-(2-hydroxyethyl)azaniumyl]acetate?
The InChIKey is FJLJMDCRVMGGJL-IPZCTEOASA-N. The full InChI is InChI=1S/C15H26N2O6.Li/c1-2-3-4-5-6-13(19)16-7-8-17(9-10-18,11-14(20)21)12-15(22)23;/h5-6,18H,2-4,7-12H2,1H3,(H2-,16,19,20,21,22,23);/q;+1/b6-5+;.
What are the key properties of lithium 2-[carboxymethyl-[2-[[(E)-hept-2-enoyl]amino]ethyl]-(2-hydroxyethyl)azaniumyl]acetate?
lithium 2-[carboxymethyl-[2-[[(E)-hept-2-enoyl]amino]ethyl]-(2-hydroxyethyl)azaniumyl]acetate has a molecular weight of 337.32 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 lithium 2-[carboxymethyl-[2-[[(E)-hept-2-enoyl]amino]ethyl]-(2-hydroxyethyl)azaniumyl]acetate is sourced from PubChem (CID 101280636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).