2-[bis(1-carboxypropyl)-[(E)-tricos-4-enyl]azaniumyl]butanoate

C35H65NO6 — CID 177466680

IUPAC2-[bis(1-carboxypropyl)-[(E)-tricos-4-enyl]azaniumyl]butanoate
SMILESCCCCCCCCCCCCCCCCCC/C=C/CCC[N+](C(CC)C(=O)[O-])(C(CC)C(=O)O)C(CC)C(=O)O
InChIInChI=1S/C35H65NO6/c1-5-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-36(30(6-2)33(37)38,31(7-3)34(39)40)32(8-4)35(41)42/h25-26,30-32H,5-24,27-29H2,1-4H3,(H2-,37,38,39,40,41,42)/b26-25+
InChIKeyIZXHIYXFUYRWRJ-OCEACIFDSA-N
MW595.91 g/mol
LogP8.05
Rot. Bonds30

About 2-[bis(1-carboxypropyl)-[(E)-tricos-4-enyl]azaniumyl]butanoate

2-[bis(1-carboxypropyl)-[(E)-tricos-4-enyl]azaniumyl]butanoate (PubChem CID 177466680) has the molecular formula C35H65NO6 and a molecular weight of 595.91 g/mol. Its IUPAC name is 2-[bis(1-carboxypropyl)-[(E)-tricos-4-enyl]azaniumyl]butanoate.

Molecular Properties

Compound Name2-[bis(1-carboxypropyl)-[(E)-tricos-4-enyl]azaniumyl]butanoate
PubChem CID177466680
Molecular FormulaC35H65NO6
Molecular Weight595.91 g/mol
Exact Mass595.48
IUPAC Name2-[bis(1-carboxypropyl)-[(E)-tricos-4-enyl]azaniumyl]butanoate
SMILESCCCCCCCCCCCCCCCCCC/C=C/CCC[N+](C(CC)C(=O)[O-])(C(CC)C(=O)O)C(CC)C(=O)O
InChIInChI=1S/C35H65NO6/c1-5-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-36(30(6-2)33(37)38,31(7-3)34(39)40)32(8-4)35(41)42/h25-26,30-32H,5-24,27-29H2,1-4H3,(H2-,37,38,39,40,41,42)/b26-25+
InChIKeyIZXHIYXFUYRWRJ-OCEACIFDSA-N
XLogP8.05
TPSA114.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds30
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.91
LogP ≤ 58.05
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

2-[bis(1-carboxypropyl)-[(E)-nonadec-9-enyl]azaniumyl]butanoate
CID 177476139
2-[bis(1-carboxypropyl)-[(E)-tetracos-9-enyl]azaniumyl]butanoate
CID 177463395
2-[bis(1-carboxybutyl)-[(E)-octadec-8-enyl]azaniumyl]pentanoate
CID 177422873
2-[bis(1-carboxybutyl)-[(E)-tricos-18-enyl]azaniumyl]pentanoate
CID 177388231
2-[bis(1-carboxybutyl)-[(Z)-undec-3-enyl]azaniumyl]pentanoate
CID 177483250
2-[bis(1-carboxybutyl)-[(E)-docos-17-enyl]azaniumyl]pentanoate
CID 177417799
2-[bis(1-carboxypropyl)-[(E)-hexadec-1-enyl]azaniumyl]butanoate
CID 177489299
2-[bis(1-carboxyethyl)-[(E)-docos-6-enyl]azaniumyl]propanoate
CID 177445197
2-[bis(1-carboxyethyl)-[(E)-tetracos-15-enyl]azaniumyl]propanoate
CID 177494343
sodium 2-[1-carboxypropyl-(2-hydroxyethyl)-[(E)-oct-2-enyl]azaniumyl]butanoate
CID 101281923
2-[bis(1-carboxyethyl)-[(E)-henicos-3-enyl]azaniumyl]propanoate
CID 177495025
2-[bis(1-carboxyethyl)-[(E)-hexadec-11-enyl]azaniumyl]propanoate
CID 177433078

Frequently Asked Questions

What is the IUPAC name of 2-[bis(1-carboxypropyl)-[(E)-tricos-4-enyl]azaniumyl]butanoate?
The IUPAC name of 2-[bis(1-carboxypropyl)-[(E)-tricos-4-enyl]azaniumyl]butanoate (CID 177466680) is 2-[bis(1-carboxypropyl)-[(E)-tricos-4-enyl]azaniumyl]butanoate.
What is the SMILES notation for 2-[bis(1-carboxypropyl)-[(E)-tricos-4-enyl]azaniumyl]butanoate?
The canonical SMILES for 2-[bis(1-carboxypropyl)-[(E)-tricos-4-enyl]azaniumyl]butanoate is CCCCCCCCCCCCCCCCCC/C=C/CCC[N+](C(CC)C(=O)[O-])(C(CC)C(=O)O)C(CC)C(=O)O.
What is the InChIKey of 2-[bis(1-carboxypropyl)-[(E)-tricos-4-enyl]azaniumyl]butanoate?
The InChIKey is IZXHIYXFUYRWRJ-OCEACIFDSA-N. The full InChI is InChI=1S/C35H65NO6/c1-5-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-36(30(6-2)33(37)38,31(7-3)34(39)40)32(8-4)35(41)42/h25-26,30-32H,5-24,27-29H2,1-4H3,(H2-,37,38,39,40,41,42)/b26-25+.
What are the key properties of 2-[bis(1-carboxypropyl)-[(E)-tricos-4-enyl]azaniumyl]butanoate?
2-[bis(1-carboxypropyl)-[(E)-tricos-4-enyl]azaniumyl]butanoate has a molecular weight of 595.91 g/mol, XLogP of 8.05, 30 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bis(1-carboxypropyl)-[(E)-tricos-4-enyl]azaniumyl]butanoate is sourced from PubChem (CID 177466680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).