5-[bis(4-carboxybutyl)-tetracos-23-enylazaniumyl]pentanoate

C39H73NO6 — CID 177410740

IUPAC5-[bis(4-carboxybutyl)-tetracos-23-enylazaniumyl]pentanoate
SMILESC=CCCCCCCCCCCCCCCCCCCCCCC[N+](CCCCC(=O)[O-])(CCCCC(=O)O)CCCCC(=O)O
InChIInChI=1S/C39H73NO6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-26-33-40(34-27-23-30-37(41)42,35-28-24-31-38(43)44)36-29-25-32-39(45)46/h2H,1,3-36H2,(H2-,41,42,43,44,45,46)
InChIKeyZZISKABYCSACMS-UHFFFAOYSA-N
MW652.01 g/mol
LogP9.61
Rot. Bonds38

About 5-[bis(4-carboxybutyl)-tetracos-23-enylazaniumyl]pentanoate

5-[bis(4-carboxybutyl)-tetracos-23-enylazaniumyl]pentanoate (PubChem CID 177410740) has the molecular formula C39H73NO6 and a molecular weight of 652.01 g/mol. Its IUPAC name is 5-[bis(4-carboxybutyl)-tetracos-23-enylazaniumyl]pentanoate.

Molecular Properties

Compound Name5-[bis(4-carboxybutyl)-tetracos-23-enylazaniumyl]pentanoate
PubChem CID177410740
Molecular FormulaC39H73NO6
Molecular Weight652.01 g/mol
Exact Mass651.54
IUPAC Name5-[bis(4-carboxybutyl)-tetracos-23-enylazaniumyl]pentanoate
SMILESC=CCCCCCCCCCCCCCCCCCCCCCC[N+](CCCCC(=O)[O-])(CCCCC(=O)O)CCCCC(=O)O
InChIInChI=1S/C39H73NO6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-26-33-40(34-27-23-30-37(41)42,35-28-24-31-38(43)44)36-29-25-32-39(45)46/h2H,1,3-36H2,(H2-,41,42,43,44,45,46)
InChIKeyZZISKABYCSACMS-UHFFFAOYSA-N
XLogP9.61
TPSA114.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds38
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.01
LogP ≤ 59.61
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)-nonadec-18-enylazaniumyl]butanoate
CID 177486419
4-[bis(3-carboxypropyl)-tridec-12-enylazaniumyl]butanoate
CID 177447962
3-[bis(2-carboxyethyl)-dec-9-enylazaniumyl]propanoate
CID 177410502
calcium bis(4-[3-carboxypropyl-(2-hydroxyethyl)-oct-7-enylazaniumyl]butanoate)
CID 101282012
5-[bis(4-carboxybutyl)-[(E)-heptadec-15-enyl]azaniumyl]pentanoate
CID 177427117
5-[bis(4-carboxybutyl)-[(E)-docos-20-enyl]azaniumyl]pentanoate
CID 177444688
calcium bis(5-[4-carboxybutyl-[2-(hept-6-enoylamino)ethyl]-(2-hydroxyethyl)azaniumyl]pentanoate)
CID 101281056
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
lithium dec-9-enoate
CID 23716774
cobalt;undec-10-enoate
CID 160733678

Frequently Asked Questions

What is the IUPAC name of 5-[bis(4-carboxybutyl)-tetracos-23-enylazaniumyl]pentanoate?
The IUPAC name of 5-[bis(4-carboxybutyl)-tetracos-23-enylazaniumyl]pentanoate (CID 177410740) is 5-[bis(4-carboxybutyl)-tetracos-23-enylazaniumyl]pentanoate.
What is the SMILES notation for 5-[bis(4-carboxybutyl)-tetracos-23-enylazaniumyl]pentanoate?
The canonical SMILES for 5-[bis(4-carboxybutyl)-tetracos-23-enylazaniumyl]pentanoate is C=CCCCCCCCCCCCCCCCCCCCCCC[N+](CCCCC(=O)[O-])(CCCCC(=O)O)CCCCC(=O)O.
What is the InChIKey of 5-[bis(4-carboxybutyl)-tetracos-23-enylazaniumyl]pentanoate?
The InChIKey is ZZISKABYCSACMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H73NO6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-26-33-40(34-27-23-30-37(41)42,35-28-24-31-38(43)44)36-29-25-32-39(45)46/h2H,1,3-36H2,(H2-,41,42,43,44,45,46).
What are the key properties of 5-[bis(4-carboxybutyl)-tetracos-23-enylazaniumyl]pentanoate?
5-[bis(4-carboxybutyl)-tetracos-23-enylazaniumyl]pentanoate has a molecular weight of 652.01 g/mol, XLogP of 9.61, 38 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[bis(4-carboxybutyl)-tetracos-23-enylazaniumyl]pentanoate is sourced from PubChem (CID 177410740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).