2-[bis(1-carboxybutyl)-[(Z)-undec-3-enyl]azaniumyl]pentanoate

C26H47NO6 — CID 177483250

IUPAC2-[bis(1-carboxybutyl)-[(Z)-undec-3-enyl]azaniumyl]pentanoate
SMILESCCCCCCC/C=C\CC[N+](C(CCC)C(=O)[O-])(C(CCC)C(=O)O)C(CCC)C(=O)O
InChIInChI=1S/C26H47NO6/c1-5-9-10-11-12-13-14-15-16-20-27(21(17-6-2)24(28)29,22(18-7-3)25(30)31)23(19-8-4)26(32)33/h14-15,21-23H,5-13,16-20H2,1-4H3,(H2-,28,29,30,31,32,33)/b15-14-
InChIKeyUVGGALQBAAPKMC-PFONDFGASA-N
MW469.66 g/mol
LogP4.54
Rot. Bonds21

About 2-[bis(1-carboxybutyl)-[(Z)-undec-3-enyl]azaniumyl]pentanoate

2-[bis(1-carboxybutyl)-[(Z)-undec-3-enyl]azaniumyl]pentanoate (PubChem CID 177483250) has the molecular formula C26H47NO6 and a molecular weight of 469.66 g/mol. Its IUPAC name is 2-[bis(1-carboxybutyl)-[(Z)-undec-3-enyl]azaniumyl]pentanoate.

Molecular Properties

Compound Name2-[bis(1-carboxybutyl)-[(Z)-undec-3-enyl]azaniumyl]pentanoate
PubChem CID177483250
Molecular FormulaC26H47NO6
Molecular Weight469.66 g/mol
Exact Mass469.34
IUPAC Name2-[bis(1-carboxybutyl)-[(Z)-undec-3-enyl]azaniumyl]pentanoate
SMILESCCCCCCC/C=C\CC[N+](C(CCC)C(=O)[O-])(C(CCC)C(=O)O)C(CCC)C(=O)O
InChIInChI=1S/C26H47NO6/c1-5-9-10-11-12-13-14-15-16-20-27(21(17-6-2)24(28)29,22(18-7-3)25(30)31)23(19-8-4)26(32)33/h14-15,21-23H,5-13,16-20H2,1-4H3,(H2-,28,29,30,31,32,33)/b15-14-
InChIKeyUVGGALQBAAPKMC-PFONDFGASA-N
XLogP4.54
TPSA114.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds21
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.66
LogP ≤ 54.54
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-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)-[(E)-docos-17-enyl]azaniumyl]pentanoate
CID 177417799
2-[bis(1-carboxypropyl)-[(E)-nonadec-9-enyl]azaniumyl]butanoate
CID 177476139
2-[bis(1-carboxypropyl)-[(E)-tricos-4-enyl]azaniumyl]butanoate
CID 177466680
2-[bis(1-carboxypropyl)-[(E)-tetracos-9-enyl]azaniumyl]butanoate
CID 177463395
2-[bis(1-carboxyethyl)-[(E)-henicos-3-enyl]azaniumyl]propanoate
CID 177495025
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
4-[bis(3-carboxybutyl)-[(E)-tetracos-8-enyl]azaniumyl]-2-methylbutanoate
CID 177388702
4-[bis(3-carboxybutyl)-[(E)-tricos-4-enyl]azaniumyl]-2-methylbutanoate
CID 177454191

Frequently Asked Questions

What is the IUPAC name of 2-[bis(1-carboxybutyl)-[(Z)-undec-3-enyl]azaniumyl]pentanoate?
The IUPAC name of 2-[bis(1-carboxybutyl)-[(Z)-undec-3-enyl]azaniumyl]pentanoate (CID 177483250) is 2-[bis(1-carboxybutyl)-[(Z)-undec-3-enyl]azaniumyl]pentanoate.
What is the SMILES notation for 2-[bis(1-carboxybutyl)-[(Z)-undec-3-enyl]azaniumyl]pentanoate?
The canonical SMILES for 2-[bis(1-carboxybutyl)-[(Z)-undec-3-enyl]azaniumyl]pentanoate is CCCCCCC/C=C\CC[N+](C(CCC)C(=O)[O-])(C(CCC)C(=O)O)C(CCC)C(=O)O.
What is the InChIKey of 2-[bis(1-carboxybutyl)-[(Z)-undec-3-enyl]azaniumyl]pentanoate?
The InChIKey is UVGGALQBAAPKMC-PFONDFGASA-N. The full InChI is InChI=1S/C26H47NO6/c1-5-9-10-11-12-13-14-15-16-20-27(21(17-6-2)24(28)29,22(18-7-3)25(30)31)23(19-8-4)26(32)33/h14-15,21-23H,5-13,16-20H2,1-4H3,(H2-,28,29,30,31,32,33)/b15-14-.
What are the key properties of 2-[bis(1-carboxybutyl)-[(Z)-undec-3-enyl]azaniumyl]pentanoate?
2-[bis(1-carboxybutyl)-[(Z)-undec-3-enyl]azaniumyl]pentanoate has a molecular weight of 469.66 g/mol, XLogP of 4.54, 21 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bis(1-carboxybutyl)-[(Z)-undec-3-enyl]azaniumyl]pentanoate is sourced from PubChem (CID 177483250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).