tris(3-carboxybutyl)-[(E)-octadec-2-enyl]azanium

C33H62NO6+ — CID 177422800

IUPACtris(3-carboxybutyl)-[(E)-octadec-2-enyl]azanium
SMILESCCCCCCCCCCCCCCC/C=C/C[N+](CCC(C)C(=O)O)(CCC(C)C(=O)O)CCC(C)C(=O)O
InChIInChI=1S/C33H61NO6/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-34(25-21-28(2)31(35)36,26-22-29(3)32(37)38)27-23-30(4)33(39)40/h19-20,28-30H,5-18,21-27H2,1-4H3,(H2-,35,36,37,38,39,40)/p+1/b20-19+
InChIKeyFUCOAWUFNZGQCI-FMQUCBEESA-O
MW568.86 g/mol
LogP8.17
Rot. Bonds28

About tris(3-carboxybutyl)-[(E)-octadec-2-enyl]azanium

tris(3-carboxybutyl)-[(E)-octadec-2-enyl]azanium (PubChem CID 177422800) has the molecular formula C33H62NO6+ and a molecular weight of 568.86 g/mol. Its IUPAC name is tris(3-carboxybutyl)-[(E)-octadec-2-enyl]azanium.

Molecular Properties

Compound Nametris(3-carboxybutyl)-[(E)-octadec-2-enyl]azanium
PubChem CID177422800
Molecular FormulaC33H62NO6+
Molecular Weight568.86 g/mol
Exact Mass568.46
IUPAC Nametris(3-carboxybutyl)-[(E)-octadec-2-enyl]azanium
SMILESCCCCCCCCCCCCCCC/C=C/C[N+](CCC(C)C(=O)O)(CCC(C)C(=O)O)CCC(C)C(=O)O
InChIInChI=1S/C33H61NO6/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-34(25-21-28(2)31(35)36,26-22-29(3)32(37)38)27-23-30(4)33(39)40/h19-20,28-30H,5-18,21-27H2,1-4H3,(H2-,35,36,37,38,39,40)/p+1/b20-19+
InChIKeyFUCOAWUFNZGQCI-FMQUCBEESA-O
XLogP8.17
TPSA111.90 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds28
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.86
LogP ≤ 58.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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

tris(3-carboxybutyl)-[(E)-tetradec-4-enyl]azanium
CID 177475176
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
4-[bis(3-carboxybutyl)-[(E)-dodec-7-enyl]azaniumyl]-2-methylbutanoate
CID 177456394
tris(3-carboxypropyl)-[(E)-dec-2-enyl]azanium
CID 177496402
2-methyldocosa-7,10,13,16-tetraenoic acid
CID 173392719
(8E,10E,12Z)-2-methyloctadeca-8,10,12-trienoic acid
CID 87447749
2-icos-11-enyltetracos-15-enoic acid
CID 54547643
2-[(Z)-tetradec-7-enyl]icosanoic acid
CID 56844148
(Z)-2-[(Z)-octadec-9-enyl]docos-13-enoic acid
CID 87920196
4-[bis(3-carboxybutyl)-undecylazaniumyl]-2-methylbutanoate
CID 177467952
3-[bis(2-carboxypropyl)-[(E)-icos-9-enyl]azaniumyl]-2-methylpropanoate
CID 177443934

Frequently Asked Questions

What is the IUPAC name of tris(3-carboxybutyl)-[(E)-octadec-2-enyl]azanium?
The IUPAC name of tris(3-carboxybutyl)-[(E)-octadec-2-enyl]azanium (CID 177422800) is tris(3-carboxybutyl)-[(E)-octadec-2-enyl]azanium.
What is the SMILES notation for tris(3-carboxybutyl)-[(E)-octadec-2-enyl]azanium?
The canonical SMILES for tris(3-carboxybutyl)-[(E)-octadec-2-enyl]azanium is CCCCCCCCCCCCCCC/C=C/C[N+](CCC(C)C(=O)O)(CCC(C)C(=O)O)CCC(C)C(=O)O.
What is the InChIKey of tris(3-carboxybutyl)-[(E)-octadec-2-enyl]azanium?
The InChIKey is FUCOAWUFNZGQCI-FMQUCBEESA-O. The full InChI is InChI=1S/C33H61NO6/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-34(25-21-28(2)31(35)36,26-22-29(3)32(37)38)27-23-30(4)33(39)40/h19-20,28-30H,5-18,21-27H2,1-4H3,(H2-,35,36,37,38,39,40)/p+1/b20-19+.
What are the key properties of tris(3-carboxybutyl)-[(E)-octadec-2-enyl]azanium?
tris(3-carboxybutyl)-[(E)-octadec-2-enyl]azanium has a molecular weight of 568.86 g/mol, XLogP of 8.17, 28 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tris(3-carboxybutyl)-[(E)-octadec-2-enyl]azanium is sourced from PubChem (CID 177422800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).