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

C22H39NO6 — CID 177404040

IUPAC4-[bis(3-carboxypropyl)-[(E)-dec-6-enyl]azaniumyl]butanoate
SMILESCCC/C=C/CCCCC[N+](CCCC(=O)[O-])(CCCC(=O)O)CCCC(=O)O
InChIInChI=1S/C22H39NO6/c1-2-3-4-5-6-7-8-9-16-23(17-10-13-20(24)25,18-11-14-21(26)27)19-12-15-22(28)29/h4-5H,2-3,6-19H2,1H3,(H2-,24,25,26,27,28,29)/b5-4+
InChIKeyNFOXKRWGVVBCGY-SNAWJCMRSA-N
MW413.56 g/mol
LogP2.98
Rot. Bonds20

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

4-[bis(3-carboxypropyl)-[(E)-dec-6-enyl]azaniumyl]butanoate (PubChem CID 177404040) has the molecular formula C22H39NO6 and a molecular weight of 413.56 g/mol. Its IUPAC name is 4-[bis(3-carboxypropyl)-[(E)-dec-6-enyl]azaniumyl]butanoate.

Molecular Properties

Compound Name4-[bis(3-carboxypropyl)-[(E)-dec-6-enyl]azaniumyl]butanoate
PubChem CID177404040
Molecular FormulaC22H39NO6
Molecular Weight413.56 g/mol
Exact Mass413.28
IUPAC Name4-[bis(3-carboxypropyl)-[(E)-dec-6-enyl]azaniumyl]butanoate
SMILESCCC/C=C/CCCCC[N+](CCCC(=O)[O-])(CCCC(=O)O)CCCC(=O)O
InChIInChI=1S/C22H39NO6/c1-2-3-4-5-6-7-8-9-16-23(17-10-13-20(24)25,18-11-14-21(26)27)19-12-15-22(28)29/h4-5H,2-3,6-19H2,1H3,(H2-,24,25,26,27,28,29)/b5-4+
InChIKeyNFOXKRWGVVBCGY-SNAWJCMRSA-N
XLogP2.98
TPSA114.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.56
LogP ≤ 52.98
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'}

Analyze 4-[bis(3-carboxypropyl)-[(E)-dec-6-enyl]azaniumyl]butanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[bis(3-carboxypropyl)-[(E)-nonadec-15-enyl]azaniumyl]butanoate
CID 177439236
5-[bis(4-carboxybutyl)-[(E)-nonadec-15-enyl]azaniumyl]pentanoate
CID 177489038
4-[bis(3-carboxypropyl)-[(E)-pentadec-8-enyl]azaniumyl]butanoate
CID 177394058
4-[bis(3-carboxypropyl)-[(E)-tetracos-6-enyl]azaniumyl]butanoate
CID 177422915
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
5-[bis(4-carboxybutyl)-[(E)-octadec-13-enyl]azaniumyl]pentanoate
CID 177384295
5-[bis(4-carboxybutyl)-[(E)-docos-4-enyl]azaniumyl]pentanoate
CID 177488974
5-[bis(4-carboxybutyl)-[(E)-tricos-20-enyl]azaniumyl]pentanoate
CID 177484362

Frequently Asked Questions

What is the IUPAC name of 4-[bis(3-carboxypropyl)-[(E)-dec-6-enyl]azaniumyl]butanoate?
The IUPAC name of 4-[bis(3-carboxypropyl)-[(E)-dec-6-enyl]azaniumyl]butanoate (CID 177404040) is 4-[bis(3-carboxypropyl)-[(E)-dec-6-enyl]azaniumyl]butanoate.
What is the SMILES notation for 4-[bis(3-carboxypropyl)-[(E)-dec-6-enyl]azaniumyl]butanoate?
The canonical SMILES for 4-[bis(3-carboxypropyl)-[(E)-dec-6-enyl]azaniumyl]butanoate is CCC/C=C/CCCCC[N+](CCCC(=O)[O-])(CCCC(=O)O)CCCC(=O)O.
What is the InChIKey of 4-[bis(3-carboxypropyl)-[(E)-dec-6-enyl]azaniumyl]butanoate?
The InChIKey is NFOXKRWGVVBCGY-SNAWJCMRSA-N. The full InChI is InChI=1S/C22H39NO6/c1-2-3-4-5-6-7-8-9-16-23(17-10-13-20(24)25,18-11-14-21(26)27)19-12-15-22(28)29/h4-5H,2-3,6-19H2,1H3,(H2-,24,25,26,27,28,29)/b5-4+.
What are the key properties of 4-[bis(3-carboxypropyl)-[(E)-dec-6-enyl]azaniumyl]butanoate?
4-[bis(3-carboxypropyl)-[(E)-dec-6-enyl]azaniumyl]butanoate has a molecular weight of 413.56 g/mol, XLogP of 2.98, 20 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)-dec-6-enyl]azaniumyl]butanoate is sourced from PubChem (CID 177404040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).