4-[bis(3-carboxypropyl)-[(E)-tetracos-6-enyl]azaniumyl]butanoate

C36H67NO6 — CID 177422915

IUPAC4-[bis(3-carboxypropyl)-[(E)-tetracos-6-enyl]azaniumyl]butanoate
SMILESCCCCCCCCCCCCCCCCC/C=C/CCCCC[N+](CCCC(=O)[O-])(CCCC(=O)O)CCCC(=O)O
InChIInChI=1S/C36H67NO6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-30-37(31-24-27-34(38)39,32-25-28-35(40)41)33-26-29-36(42)43/h18-19H,2-17,20-33H2,1H3,(H2-,38,39,40,41,42,43)/b19-18+
InChIKeyHWEPBQNPKZGONH-VHEBQXMUSA-N
MW609.93 g/mol
LogP8.44
Rot. Bonds34

About 4-[bis(3-carboxypropyl)-[(E)-tetracos-6-enyl]azaniumyl]butanoate

4-[bis(3-carboxypropyl)-[(E)-tetracos-6-enyl]azaniumyl]butanoate (PubChem CID 177422915) has the molecular formula C36H67NO6 and a molecular weight of 609.93 g/mol. Its IUPAC name is 4-[bis(3-carboxypropyl)-[(E)-tetracos-6-enyl]azaniumyl]butanoate.

Molecular Properties

Compound Name4-[bis(3-carboxypropyl)-[(E)-tetracos-6-enyl]azaniumyl]butanoate
PubChem CID177422915
Molecular FormulaC36H67NO6
Molecular Weight609.93 g/mol
Exact Mass609.50
IUPAC Name4-[bis(3-carboxypropyl)-[(E)-tetracos-6-enyl]azaniumyl]butanoate
SMILESCCCCCCCCCCCCCCCCC/C=C/CCCCC[N+](CCCC(=O)[O-])(CCCC(=O)O)CCCC(=O)O
InChIInChI=1S/C36H67NO6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-30-37(31-24-27-34(38)39,32-25-28-35(40)41)33-26-29-36(42)43/h18-19H,2-17,20-33H2,1H3,(H2-,38,39,40,41,42,43)/b19-18+
InChIKeyHWEPBQNPKZGONH-VHEBQXMUSA-N
XLogP8.44
TPSA114.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds34
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.93
LogP ≤ 58.44
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

4-[bis(3-carboxypropyl)-[(E)-pentadec-8-enyl]azaniumyl]butanoate
CID 177394058
4-[bis(3-carboxypropyl)-[(E)-tetracos-12-enyl]azaniumyl]butanoate
CID 177495984
4-[bis(3-carboxypropyl)-[(E)-pentadec-10-enyl]azaniumyl]butanoate
CID 177459696
5-[bis(4-carboxybutyl)-[(E)-tricos-8-enyl]azaniumyl]pentanoate
CID 177417648
5-[bis(4-carboxybutyl)-[(E)-octadec-9-enyl]azaniumyl]pentanoate
CID 177477278
5-[bis(4-carboxybutyl)-[(E)-tetradec-6-enyl]azaniumyl]pentanoate
CID 177430559
4-[bis(3-carboxypropyl)-[(E)-nonadec-15-enyl]azaniumyl]butanoate
CID 177439236
5-[bis(4-carboxybutyl)-[(E)-octadec-13-enyl]azaniumyl]pentanoate
CID 177384295
5-[bis(4-carboxybutyl)-[(E)-docos-4-enyl]azaniumyl]pentanoate
CID 177488974
4-[bis(3-carboxypropyl)-[(E)-dec-6-enyl]azaniumyl]butanoate
CID 177404040
5-[bis(4-carboxybutyl)-[(E)-nonadec-15-enyl]azaniumyl]pentanoate
CID 177489038
(Z)-octadec-9-enoate;tetraoctylazanium
CID 118289722

Frequently Asked Questions

What is the IUPAC name of 4-[bis(3-carboxypropyl)-[(E)-tetracos-6-enyl]azaniumyl]butanoate?
The IUPAC name of 4-[bis(3-carboxypropyl)-[(E)-tetracos-6-enyl]azaniumyl]butanoate (CID 177422915) is 4-[bis(3-carboxypropyl)-[(E)-tetracos-6-enyl]azaniumyl]butanoate.
What is the SMILES notation for 4-[bis(3-carboxypropyl)-[(E)-tetracos-6-enyl]azaniumyl]butanoate?
The canonical SMILES for 4-[bis(3-carboxypropyl)-[(E)-tetracos-6-enyl]azaniumyl]butanoate is CCCCCCCCCCCCCCCCC/C=C/CCCCC[N+](CCCC(=O)[O-])(CCCC(=O)O)CCCC(=O)O.
What is the InChIKey of 4-[bis(3-carboxypropyl)-[(E)-tetracos-6-enyl]azaniumyl]butanoate?
The InChIKey is HWEPBQNPKZGONH-VHEBQXMUSA-N. The full InChI is InChI=1S/C36H67NO6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-30-37(31-24-27-34(38)39,32-25-28-35(40)41)33-26-29-36(42)43/h18-19H,2-17,20-33H2,1H3,(H2-,38,39,40,41,42,43)/b19-18+.
What are the key properties of 4-[bis(3-carboxypropyl)-[(E)-tetracos-6-enyl]azaniumyl]butanoate?
4-[bis(3-carboxypropyl)-[(E)-tetracos-6-enyl]azaniumyl]butanoate has a molecular weight of 609.93 g/mol, XLogP of 8.44, 34 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[bis(3-carboxypropyl)-[(E)-tetracos-6-enyl]azaniumyl]butanoate is sourced from PubChem (CID 177422915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).