5-[bis(4-carboxybutyl)-[(E)-docos-20-enyl]azaniumyl]pentanoate

C37H69NO6 — CID 177444688

IUPAC5-[bis(4-carboxybutyl)-[(E)-docos-20-enyl]azaniumyl]pentanoate
SMILESC/C=C/CCCCCCCCCCCCCCCCCCC[N+](CCCCC(=O)[O-])(CCCCC(=O)O)CCCCC(=O)O
InChIInChI=1S/C37H69NO6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-31-38(32-25-21-28-35(39)40,33-26-22-29-36(41)42)34-27-23-30-37(43)44/h2-3H,4-34H2,1H3,(H2-,39,40,41,42,43,44)/b3-2+
InChIKeyAUHIWKIOFQSRRN-NSCUHMNNSA-N
MW623.96 g/mol
LogP8.83
Rot. Bonds35

About 5-[bis(4-carboxybutyl)-[(E)-docos-20-enyl]azaniumyl]pentanoate

5-[bis(4-carboxybutyl)-[(E)-docos-20-enyl]azaniumyl]pentanoate (PubChem CID 177444688) has the molecular formula C37H69NO6 and a molecular weight of 623.96 g/mol. Its IUPAC name is 5-[bis(4-carboxybutyl)-[(E)-docos-20-enyl]azaniumyl]pentanoate.

Molecular Properties

Compound Name5-[bis(4-carboxybutyl)-[(E)-docos-20-enyl]azaniumyl]pentanoate
PubChem CID177444688
Molecular FormulaC37H69NO6
Molecular Weight623.96 g/mol
Exact Mass623.51
IUPAC Name5-[bis(4-carboxybutyl)-[(E)-docos-20-enyl]azaniumyl]pentanoate
SMILESC/C=C/CCCCCCCCCCCCCCCCCCC[N+](CCCCC(=O)[O-])(CCCCC(=O)O)CCCCC(=O)O
InChIInChI=1S/C37H69NO6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-31-38(32-25-21-28-35(39)40,33-26-22-29-36(41)42)34-27-23-30-37(43)44/h2-3H,4-34H2,1H3,(H2-,39,40,41,42,43,44)/b3-2+
InChIKeyAUHIWKIOFQSRRN-NSCUHMNNSA-N
XLogP8.83
TPSA114.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds35
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.96
LogP ≤ 58.83
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

5-[bis(4-carboxybutyl)-[(E)-heptadec-15-enyl]azaniumyl]pentanoate
CID 177427117
calcium bis(4-[3-carboxypropyl-(2-hydroxyethyl)-[(E)-oct-6-enyl]azaniumyl]butanoate)
CID 101282011
potassium 4-[3-carboxypropyl-(2-hydroxyethyl)-[(E)-oct-6-enyl]azaniumyl]butanoate
CID 101281990
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)-tricos-8-enyl]azaniumyl]pentanoate
CID 177417648
5-[bis(4-carboxybutyl)-[(E)-tricos-20-enyl]azaniumyl]pentanoate
CID 177484362
5-[bis(4-carboxybutyl)-[(E)-nonadec-15-enyl]azaniumyl]pentanoate
CID 177489038
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)-pentadec-8-enyl]azaniumyl]butanoate
CID 177394058
4-[bis(3-carboxypropyl)-[(E)-tetracos-12-enyl]azaniumyl]butanoate
CID 177495984

Frequently Asked Questions

What is the IUPAC name of 5-[bis(4-carboxybutyl)-[(E)-docos-20-enyl]azaniumyl]pentanoate?
The IUPAC name of 5-[bis(4-carboxybutyl)-[(E)-docos-20-enyl]azaniumyl]pentanoate (CID 177444688) is 5-[bis(4-carboxybutyl)-[(E)-docos-20-enyl]azaniumyl]pentanoate.
What is the SMILES notation for 5-[bis(4-carboxybutyl)-[(E)-docos-20-enyl]azaniumyl]pentanoate?
The canonical SMILES for 5-[bis(4-carboxybutyl)-[(E)-docos-20-enyl]azaniumyl]pentanoate is C/C=C/CCCCCCCCCCCCCCCCCCC[N+](CCCCC(=O)[O-])(CCCCC(=O)O)CCCCC(=O)O.
What is the InChIKey of 5-[bis(4-carboxybutyl)-[(E)-docos-20-enyl]azaniumyl]pentanoate?
The InChIKey is AUHIWKIOFQSRRN-NSCUHMNNSA-N. The full InChI is InChI=1S/C37H69NO6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-31-38(32-25-21-28-35(39)40,33-26-22-29-36(41)42)34-27-23-30-37(43)44/h2-3H,4-34H2,1H3,(H2-,39,40,41,42,43,44)/b3-2+.
What are the key properties of 5-[bis(4-carboxybutyl)-[(E)-docos-20-enyl]azaniumyl]pentanoate?
5-[bis(4-carboxybutyl)-[(E)-docos-20-enyl]azaniumyl]pentanoate has a molecular weight of 623.96 g/mol, XLogP of 8.83, 35 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)-docos-20-enyl]azaniumyl]pentanoate is sourced from PubChem (CID 177444688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).