5-[bis(4-carboxybutyl)-[(E)-tricos-8-enyl]azaniumyl]pentanoate

C38H71NO6 — CID 177417648

IUPAC5-[bis(4-carboxybutyl)-[(E)-tricos-8-enyl]azaniumyl]pentanoate
SMILESCCCCCCCCCCCCCC/C=C/CCCCCCC[N+](CCCCC(=O)[O-])(CCCCC(=O)O)CCCCC(=O)O
InChIInChI=1S/C38H71NO6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-32-39(33-26-22-29-36(40)41,34-27-23-30-37(42)43)35-28-24-31-38(44)45/h15-16H,2-14,17-35H2,1H3,(H2-,40,41,42,43,44,45)/b16-15+
InChIKeyNLJHTSMIIWGOHJ-FOCLMDBBSA-N
MW637.99 g/mol
LogP9.22
Rot. Bonds36

About 5-[bis(4-carboxybutyl)-[(E)-tricos-8-enyl]azaniumyl]pentanoate

5-[bis(4-carboxybutyl)-[(E)-tricos-8-enyl]azaniumyl]pentanoate (PubChem CID 177417648) has the molecular formula C38H71NO6 and a molecular weight of 637.99 g/mol. Its IUPAC name is 5-[bis(4-carboxybutyl)-[(E)-tricos-8-enyl]azaniumyl]pentanoate.

Molecular Properties

Compound Name5-[bis(4-carboxybutyl)-[(E)-tricos-8-enyl]azaniumyl]pentanoate
PubChem CID177417648
Molecular FormulaC38H71NO6
Molecular Weight637.99 g/mol
Exact Mass637.53
IUPAC Name5-[bis(4-carboxybutyl)-[(E)-tricos-8-enyl]azaniumyl]pentanoate
SMILESCCCCCCCCCCCCCC/C=C/CCCCCCC[N+](CCCCC(=O)[O-])(CCCCC(=O)O)CCCCC(=O)O
InChIInChI=1S/C38H71NO6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-32-39(33-26-22-29-36(40)41,34-27-23-30-37(42)43)35-28-24-31-38(44)45/h15-16H,2-14,17-35H2,1H3,(H2-,40,41,42,43,44,45)/b16-15+
InChIKeyNLJHTSMIIWGOHJ-FOCLMDBBSA-N
XLogP9.22
TPSA114.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds36
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.99
LogP ≤ 59.22
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)-tetradec-6-enyl]azaniumyl]pentanoate
CID 177430559
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-6-enyl]azaniumyl]butanoate
CID 177422915
4-[bis(3-carboxypropyl)-[(E)-tetracos-12-enyl]azaniumyl]butanoate
CID 177495984
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
5-[bis(4-carboxybutyl)-[(E)-tricos-20-enyl]azaniumyl]pentanoate
CID 177484362
4-[bis(3-carboxypropyl)-[(E)-nonadec-15-enyl]azaniumyl]butanoate
CID 177439236

Frequently Asked Questions

What is the IUPAC name of 5-[bis(4-carboxybutyl)-[(E)-tricos-8-enyl]azaniumyl]pentanoate?
The IUPAC name of 5-[bis(4-carboxybutyl)-[(E)-tricos-8-enyl]azaniumyl]pentanoate (CID 177417648) is 5-[bis(4-carboxybutyl)-[(E)-tricos-8-enyl]azaniumyl]pentanoate.
What is the SMILES notation for 5-[bis(4-carboxybutyl)-[(E)-tricos-8-enyl]azaniumyl]pentanoate?
The canonical SMILES for 5-[bis(4-carboxybutyl)-[(E)-tricos-8-enyl]azaniumyl]pentanoate is CCCCCCCCCCCCCC/C=C/CCCCCCC[N+](CCCCC(=O)[O-])(CCCCC(=O)O)CCCCC(=O)O.
What is the InChIKey of 5-[bis(4-carboxybutyl)-[(E)-tricos-8-enyl]azaniumyl]pentanoate?
The InChIKey is NLJHTSMIIWGOHJ-FOCLMDBBSA-N. The full InChI is InChI=1S/C38H71NO6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-32-39(33-26-22-29-36(40)41,34-27-23-30-37(42)43)35-28-24-31-38(44)45/h15-16H,2-14,17-35H2,1H3,(H2-,40,41,42,43,44,45)/b16-15+.
What are the key properties of 5-[bis(4-carboxybutyl)-[(E)-tricos-8-enyl]azaniumyl]pentanoate?
5-[bis(4-carboxybutyl)-[(E)-tricos-8-enyl]azaniumyl]pentanoate has a molecular weight of 637.99 g/mol, XLogP of 9.22, 36 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)-tricos-8-enyl]azaniumyl]pentanoate is sourced from PubChem (CID 177417648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).