5-[bis(4-carboxybutyl)-[(E)-nonadec-15-enyl]azaniumyl]pentanoate

C34H63NO6 — CID 177489038

IUPAC5-[bis(4-carboxybutyl)-[(E)-nonadec-15-enyl]azaniumyl]pentanoate
SMILESCCC/C=C/CCCCCCCCCCCCCC[N+](CCCCC(=O)[O-])(CCCCC(=O)O)CCCCC(=O)O
InChIInChI=1S/C34H63NO6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-28-35(29-22-18-25-32(36)37,30-23-19-26-33(38)39)31-24-20-27-34(40)41/h4-5H,2-3,6-31H2,1H3,(H2-,36,37,38,39,40,41)/b5-4+
InChIKeyWILDSCKKGFKGNO-SNAWJCMRSA-N
MW581.88 g/mol
LogP7.66
Rot. Bonds32

About 5-[bis(4-carboxybutyl)-[(E)-nonadec-15-enyl]azaniumyl]pentanoate

5-[bis(4-carboxybutyl)-[(E)-nonadec-15-enyl]azaniumyl]pentanoate (PubChem CID 177489038) has the molecular formula C34H63NO6 and a molecular weight of 581.88 g/mol. Its IUPAC name is 5-[bis(4-carboxybutyl)-[(E)-nonadec-15-enyl]azaniumyl]pentanoate.

Molecular Properties

Compound Name5-[bis(4-carboxybutyl)-[(E)-nonadec-15-enyl]azaniumyl]pentanoate
PubChem CID177489038
Molecular FormulaC34H63NO6
Molecular Weight581.88 g/mol
Exact Mass581.47
IUPAC Name5-[bis(4-carboxybutyl)-[(E)-nonadec-15-enyl]azaniumyl]pentanoate
SMILESCCC/C=C/CCCCCCCCCCCCCC[N+](CCCCC(=O)[O-])(CCCCC(=O)O)CCCCC(=O)O
InChIInChI=1S/C34H63NO6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-28-35(29-22-18-25-32(36)37,30-23-19-26-33(38)39)31-24-20-27-34(40)41/h4-5H,2-3,6-31H2,1H3,(H2-,36,37,38,39,40,41)/b5-4+
InChIKeyWILDSCKKGFKGNO-SNAWJCMRSA-N
XLogP7.66
TPSA114.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds32
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.88
LogP ≤ 57.66
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)-dec-6-enyl]azaniumyl]butanoate
CID 177404040
4-[bis(3-carboxypropyl)-[(E)-nonadec-15-enyl]azaniumyl]butanoate
CID 177439236
5-[bis(4-carboxybutyl)-[(E)-tetradec-6-enyl]azaniumyl]pentanoate
CID 177430559
5-[bis(4-carboxybutyl)-[(E)-octadec-9-enyl]azaniumyl]pentanoate
CID 177477278
5-[bis(4-carboxybutyl)-[(E)-tricos-8-enyl]azaniumyl]pentanoate
CID 177417648
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)-tetracos-12-enyl]azaniumyl]butanoate
CID 177495984
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)-pentadec-10-enyl]azaniumyl]butanoate
CID 177459696
5-[bis(4-carboxybutyl)-[(E)-tricos-20-enyl]azaniumyl]pentanoate
CID 177484362

Frequently Asked Questions

What is the IUPAC name of 5-[bis(4-carboxybutyl)-[(E)-nonadec-15-enyl]azaniumyl]pentanoate?
The IUPAC name of 5-[bis(4-carboxybutyl)-[(E)-nonadec-15-enyl]azaniumyl]pentanoate (CID 177489038) is 5-[bis(4-carboxybutyl)-[(E)-nonadec-15-enyl]azaniumyl]pentanoate.
What is the SMILES notation for 5-[bis(4-carboxybutyl)-[(E)-nonadec-15-enyl]azaniumyl]pentanoate?
The canonical SMILES for 5-[bis(4-carboxybutyl)-[(E)-nonadec-15-enyl]azaniumyl]pentanoate is CCC/C=C/CCCCCCCCCCCCCC[N+](CCCCC(=O)[O-])(CCCCC(=O)O)CCCCC(=O)O.
What is the InChIKey of 5-[bis(4-carboxybutyl)-[(E)-nonadec-15-enyl]azaniumyl]pentanoate?
The InChIKey is WILDSCKKGFKGNO-SNAWJCMRSA-N. The full InChI is InChI=1S/C34H63NO6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-28-35(29-22-18-25-32(36)37,30-23-19-26-33(38)39)31-24-20-27-34(40)41/h4-5H,2-3,6-31H2,1H3,(H2-,36,37,38,39,40,41)/b5-4+.
What are the key properties of 5-[bis(4-carboxybutyl)-[(E)-nonadec-15-enyl]azaniumyl]pentanoate?
5-[bis(4-carboxybutyl)-[(E)-nonadec-15-enyl]azaniumyl]pentanoate has a molecular weight of 581.88 g/mol, XLogP of 7.66, 32 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[bis(4-carboxybutyl)-[(E)-nonadec-15-enyl]azaniumyl]pentanoate is sourced from PubChem (CID 177489038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).