2-[bis(1-carboxypropyl)-[(E)-hexadec-1-enyl]azaniumyl]butanoate

C28H51NO6 — CID 177489299

IUPAC2-[bis(1-carboxypropyl)-[(E)-hexadec-1-enyl]azaniumyl]butanoate
SMILESCCCCCCCCCCCCCC/C=C/[N+](C(CC)C(=O)[O-])(C(CC)C(=O)O)C(CC)C(=O)O
InChIInChI=1S/C28H51NO6/c1-5-9-10-11-12-13-14-15-16-17-18-19-20-21-22-29(23(6-2)26(30)31,24(7-3)27(32)33)25(8-4)28(34)35/h21-25H,5-20H2,1-4H3,(H2-,30,31,32,33,34,35)/b22-21+
InChIKeyCWRCRFGHJRHWFM-QURGRASLSA-N
MW497.72 g/mol
LogP5.66
Rot. Bonds23

About 2-[bis(1-carboxypropyl)-[(E)-hexadec-1-enyl]azaniumyl]butanoate

2-[bis(1-carboxypropyl)-[(E)-hexadec-1-enyl]azaniumyl]butanoate (PubChem CID 177489299) has the molecular formula C28H51NO6 and a molecular weight of 497.72 g/mol. Its IUPAC name is 2-[bis(1-carboxypropyl)-[(E)-hexadec-1-enyl]azaniumyl]butanoate.

Molecular Properties

Compound Name2-[bis(1-carboxypropyl)-[(E)-hexadec-1-enyl]azaniumyl]butanoate
PubChem CID177489299
Molecular FormulaC28H51NO6
Molecular Weight497.72 g/mol
Exact Mass497.37
IUPAC Name2-[bis(1-carboxypropyl)-[(E)-hexadec-1-enyl]azaniumyl]butanoate
SMILESCCCCCCCCCCCCCC/C=C/[N+](C(CC)C(=O)[O-])(C(CC)C(=O)O)C(CC)C(=O)O
InChIInChI=1S/C28H51NO6/c1-5-9-10-11-12-13-14-15-16-17-18-19-20-21-22-29(23(6-2)26(30)31,24(7-3)27(32)33)25(8-4)28(34)35/h21-25H,5-20H2,1-4H3,(H2-,30,31,32,33,34,35)/b22-21+
InChIKeyCWRCRFGHJRHWFM-QURGRASLSA-N
XLogP5.66
TPSA114.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds23
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.72
LogP ≤ 55.66
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

bis(1-carboxypropyl)-(hydroxymethyl)-[(E)-oct-1-enyl]azanium
CID 101281810
2-[bis(1-carboxypropyl)-[(E)-nonadec-9-enyl]azaniumyl]butanoate
CID 177476139
2-[bis(1-carboxypropyl)-[(E)-tricos-4-enyl]azaniumyl]butanoate
CID 177466680
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)-[(Z)-undec-3-enyl]azaniumyl]pentanoate
CID 177483250
2-[bis(1-carboxybutyl)-[(E)-octadec-8-enyl]azaniumyl]pentanoate
CID 177422873
2-[bis(1-carboxybutyl)-[(E)-tricos-18-enyl]azaniumyl]pentanoate
CID 177388231
2-[bis(1-carboxybutyl)-[(E)-docos-17-enyl]azaniumyl]pentanoate
CID 177417799
sodium 2-[1-carboxypropyl-(2-hydroxyethyl)-[(E)-oct-2-enyl]azaniumyl]butanoate
CID 101281923
3-[bis(2-carboxypropyl)-[(E)-docos-1-enyl]azaniumyl]-2-methylpropanoate
CID 177462206

Frequently Asked Questions

What is the IUPAC name of 2-[bis(1-carboxypropyl)-[(E)-hexadec-1-enyl]azaniumyl]butanoate?
The IUPAC name of 2-[bis(1-carboxypropyl)-[(E)-hexadec-1-enyl]azaniumyl]butanoate (CID 177489299) is 2-[bis(1-carboxypropyl)-[(E)-hexadec-1-enyl]azaniumyl]butanoate.
What is the SMILES notation for 2-[bis(1-carboxypropyl)-[(E)-hexadec-1-enyl]azaniumyl]butanoate?
The canonical SMILES for 2-[bis(1-carboxypropyl)-[(E)-hexadec-1-enyl]azaniumyl]butanoate is CCCCCCCCCCCCCC/C=C/[N+](C(CC)C(=O)[O-])(C(CC)C(=O)O)C(CC)C(=O)O.
What is the InChIKey of 2-[bis(1-carboxypropyl)-[(E)-hexadec-1-enyl]azaniumyl]butanoate?
The InChIKey is CWRCRFGHJRHWFM-QURGRASLSA-N. The full InChI is InChI=1S/C28H51NO6/c1-5-9-10-11-12-13-14-15-16-17-18-19-20-21-22-29(23(6-2)26(30)31,24(7-3)27(32)33)25(8-4)28(34)35/h21-25H,5-20H2,1-4H3,(H2-,30,31,32,33,34,35)/b22-21+.
What are the key properties of 2-[bis(1-carboxypropyl)-[(E)-hexadec-1-enyl]azaniumyl]butanoate?
2-[bis(1-carboxypropyl)-[(E)-hexadec-1-enyl]azaniumyl]butanoate has a molecular weight of 497.72 g/mol, XLogP of 5.66, 23 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bis(1-carboxypropyl)-[(E)-hexadec-1-enyl]azaniumyl]butanoate is sourced from PubChem (CID 177489299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).