2-[bis(1-carboxyethyl)-[(E)-pentadec-12-enyl]azaniumyl]propanoate

C24H43NO6 — CID 177438319

IUPAC2-[bis(1-carboxyethyl)-[(E)-pentadec-12-enyl]azaniumyl]propanoate
SMILESCC/C=C/CCCCCCCCCCC[N+](C(C)C(=O)[O-])(C(C)C(=O)O)C(C)C(=O)O
InChIInChI=1S/C24H43NO6/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-25(19(2)22(26)27,20(3)23(28)29)21(4)24(30)31/h6-7,19-21H,5,8-18H2,1-4H3,(H2-,26,27,28,29,30,31)/b7-6+
InChIKeyBIUSWBSVSUWZSB-VOTSOKGWSA-N
MW441.61 g/mol
LogP3.76
Rot. Bonds19

About 2-[bis(1-carboxyethyl)-[(E)-pentadec-12-enyl]azaniumyl]propanoate

2-[bis(1-carboxyethyl)-[(E)-pentadec-12-enyl]azaniumyl]propanoate (PubChem CID 177438319) has the molecular formula C24H43NO6 and a molecular weight of 441.61 g/mol. Its IUPAC name is 2-[bis(1-carboxyethyl)-[(E)-pentadec-12-enyl]azaniumyl]propanoate.

Molecular Properties

Compound Name2-[bis(1-carboxyethyl)-[(E)-pentadec-12-enyl]azaniumyl]propanoate
PubChem CID177438319
Molecular FormulaC24H43NO6
Molecular Weight441.61 g/mol
Exact Mass441.31
IUPAC Name2-[bis(1-carboxyethyl)-[(E)-pentadec-12-enyl]azaniumyl]propanoate
SMILESCC/C=C/CCCCCCCCCCC[N+](C(C)C(=O)[O-])(C(C)C(=O)O)C(C)C(=O)O
InChIInChI=1S/C24H43NO6/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-25(19(2)22(26)27,20(3)23(28)29)21(4)24(30)31/h6-7,19-21H,5,8-18H2,1-4H3,(H2-,26,27,28,29,30,31)/b7-6+
InChIKeyBIUSWBSVSUWZSB-VOTSOKGWSA-N
XLogP3.76
TPSA114.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.61
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

2-[bis(1-carboxyethyl)-[(E)-docos-6-enyl]azaniumyl]propanoate
CID 177445197
2-[bis(1-carboxyethyl)-[(E)-hexadec-11-enyl]azaniumyl]propanoate
CID 177433078
2-[bis(1-carboxyethyl)-[(E)-tetracos-15-enyl]azaniumyl]propanoate
CID 177494343
2-[bis(1-carboxyethyl)-[(E)-henicos-3-enyl]azaniumyl]propanoate
CID 177495025
2-[bis(1-carboxyethyl)-[(E)-oct-4-enyl]azaniumyl]propanoate
CID 177462704
2-[bis(1-carboxyethyl)-non-8-enylazaniumyl]propanoate
CID 177489287
2-[bis(1-carboxyethyl)-dodecylazaniumyl]propanoate
CID 177474284
2-[bis(1-carboxypropyl)-[(E)-nonadec-9-enyl]azaniumyl]butanoate
CID 177476139
2-[bis(1-carboxypropyl)-[(E)-tetracos-9-enyl]azaniumyl]butanoate
CID 177463395
2-[bis(1-carboxyethyl)-[(E)-dec-1-enyl]azaniumyl]propanoate
CID 177423064
2-[bis(1-carboxyethyl)-[(E)-pentadec-1-enyl]azaniumyl]propanoate
CID 177492526
2-[bis(1-carboxybutyl)-[(E)-octadec-8-enyl]azaniumyl]pentanoate
CID 177422873

Frequently Asked Questions

What is the IUPAC name of 2-[bis(1-carboxyethyl)-[(E)-pentadec-12-enyl]azaniumyl]propanoate?
The IUPAC name of 2-[bis(1-carboxyethyl)-[(E)-pentadec-12-enyl]azaniumyl]propanoate (CID 177438319) is 2-[bis(1-carboxyethyl)-[(E)-pentadec-12-enyl]azaniumyl]propanoate.
What is the SMILES notation for 2-[bis(1-carboxyethyl)-[(E)-pentadec-12-enyl]azaniumyl]propanoate?
The canonical SMILES for 2-[bis(1-carboxyethyl)-[(E)-pentadec-12-enyl]azaniumyl]propanoate is CC/C=C/CCCCCCCCCCC[N+](C(C)C(=O)[O-])(C(C)C(=O)O)C(C)C(=O)O.
What is the InChIKey of 2-[bis(1-carboxyethyl)-[(E)-pentadec-12-enyl]azaniumyl]propanoate?
The InChIKey is BIUSWBSVSUWZSB-VOTSOKGWSA-N. The full InChI is InChI=1S/C24H43NO6/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-25(19(2)22(26)27,20(3)23(28)29)21(4)24(30)31/h6-7,19-21H,5,8-18H2,1-4H3,(H2-,26,27,28,29,30,31)/b7-6+.
What are the key properties of 2-[bis(1-carboxyethyl)-[(E)-pentadec-12-enyl]azaniumyl]propanoate?
2-[bis(1-carboxyethyl)-[(E)-pentadec-12-enyl]azaniumyl]propanoate has a molecular weight of 441.61 g/mol, XLogP of 3.76, 19 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bis(1-carboxyethyl)-[(E)-pentadec-12-enyl]azaniumyl]propanoate is sourced from PubChem (CID 177438319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).