5-[bis(4-carboxybutyl)-[(E)-tetradec-6-enyl]azaniumyl]pentanoate

C29H53NO6 — CID 177430559

IUPAC5-[bis(4-carboxybutyl)-[(E)-tetradec-6-enyl]azaniumyl]pentanoate
SMILESCCCCCCC/C=C/CCCCC[N+](CCCCC(=O)[O-])(CCCCC(=O)O)CCCCC(=O)O
InChIInChI=1S/C29H53NO6/c1-2-3-4-5-6-7-8-9-10-11-12-16-23-30(24-17-13-20-27(31)32,25-18-14-21-28(33)34)26-19-15-22-29(35)36/h8-9H,2-7,10-26H2,1H3,(H2-,31,32,33,34,35,36)/b9-8+
InChIKeyMMLFFKAMILQLDS-CMDGGOBGSA-N
MW511.74 g/mol
LogP5.71
Rot. Bonds27

About 5-[bis(4-carboxybutyl)-[(E)-tetradec-6-enyl]azaniumyl]pentanoate

5-[bis(4-carboxybutyl)-[(E)-tetradec-6-enyl]azaniumyl]pentanoate (PubChem CID 177430559) has the molecular formula C29H53NO6 and a molecular weight of 511.74 g/mol. Its IUPAC name is 5-[bis(4-carboxybutyl)-[(E)-tetradec-6-enyl]azaniumyl]pentanoate.

Molecular Properties

Compound Name5-[bis(4-carboxybutyl)-[(E)-tetradec-6-enyl]azaniumyl]pentanoate
PubChem CID177430559
Molecular FormulaC29H53NO6
Molecular Weight511.74 g/mol
Exact Mass511.39
IUPAC Name5-[bis(4-carboxybutyl)-[(E)-tetradec-6-enyl]azaniumyl]pentanoate
SMILESCCCCCCC/C=C/CCCCC[N+](CCCCC(=O)[O-])(CCCCC(=O)O)CCCCC(=O)O
InChIInChI=1S/C29H53NO6/c1-2-3-4-5-6-7-8-9-10-11-12-16-23-30(24-17-13-20-27(31)32,25-18-14-21-28(33)34)26-19-15-22-29(35)36/h8-9H,2-7,10-26H2,1H3,(H2-,31,32,33,34,35,36)/b9-8+
InChIKeyMMLFFKAMILQLDS-CMDGGOBGSA-N
XLogP5.71
TPSA114.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds27
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.74
LogP ≤ 55.71
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)-octadec-9-enyl]azaniumyl]pentanoate
CID 177477278
5-[bis(4-carboxybutyl)-[(E)-tricos-8-enyl]azaniumyl]pentanoate
CID 177417648
5-[bis(4-carboxybutyl)-[(E)-docos-4-enyl]azaniumyl]pentanoate
CID 177488974
5-[bis(4-carboxybutyl)-[(E)-octadec-13-enyl]azaniumyl]pentanoate
CID 177384295
4-[bis(3-carboxypropyl)-[(E)-pentadec-8-enyl]azaniumyl]butanoate
CID 177394058
4-[bis(3-carboxypropyl)-[(E)-tetracos-12-enyl]azaniumyl]butanoate
CID 177495984
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)-nonadec-15-enyl]azaniumyl]pentanoate
CID 177489038
(Z)-octadec-9-enoate;tetraoctylazanium
CID 118289722
4-[bis(3-carboxypropyl)-[(E)-nonadec-15-enyl]azaniumyl]butanoate
CID 177439236
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)-tetradec-6-enyl]azaniumyl]pentanoate?
The IUPAC name of 5-[bis(4-carboxybutyl)-[(E)-tetradec-6-enyl]azaniumyl]pentanoate (CID 177430559) is 5-[bis(4-carboxybutyl)-[(E)-tetradec-6-enyl]azaniumyl]pentanoate.
What is the SMILES notation for 5-[bis(4-carboxybutyl)-[(E)-tetradec-6-enyl]azaniumyl]pentanoate?
The canonical SMILES for 5-[bis(4-carboxybutyl)-[(E)-tetradec-6-enyl]azaniumyl]pentanoate is CCCCCCC/C=C/CCCCC[N+](CCCCC(=O)[O-])(CCCCC(=O)O)CCCCC(=O)O.
What is the InChIKey of 5-[bis(4-carboxybutyl)-[(E)-tetradec-6-enyl]azaniumyl]pentanoate?
The InChIKey is MMLFFKAMILQLDS-CMDGGOBGSA-N. The full InChI is InChI=1S/C29H53NO6/c1-2-3-4-5-6-7-8-9-10-11-12-16-23-30(24-17-13-20-27(31)32,25-18-14-21-28(33)34)26-19-15-22-29(35)36/h8-9H,2-7,10-26H2,1H3,(H2-,31,32,33,34,35,36)/b9-8+.
What are the key properties of 5-[bis(4-carboxybutyl)-[(E)-tetradec-6-enyl]azaniumyl]pentanoate?
5-[bis(4-carboxybutyl)-[(E)-tetradec-6-enyl]azaniumyl]pentanoate has a molecular weight of 511.74 g/mol, XLogP of 5.71, 27 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)-tetradec-6-enyl]azaniumyl]pentanoate is sourced from PubChem (CID 177430559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).