tris(3-carboxybutyl)-[(E)-tetradec-4-enyl]azanium

C29H54NO6+ — CID 177475176

IUPACtris(3-carboxybutyl)-[(E)-tetradec-4-enyl]azanium
SMILESCCCCCCCCC/C=C/CCC[N+](CCC(C)C(=O)O)(CCC(C)C(=O)O)CCC(C)C(=O)O
InChIInChI=1S/C29H53NO6/c1-5-6-7-8-9-10-11-12-13-14-15-16-20-30(21-17-24(2)27(31)32,22-18-25(3)28(33)34)23-19-26(4)29(35)36/h13-14,24-26H,5-12,15-23H2,1-4H3,(H2-,31,32,33,34,35,36)/p+1/b14-13+
InChIKeyXGMFSEASEAKSBZ-BUHFOSPRSA-O
MW512.75 g/mol
LogP6.61
Rot. Bonds24

About tris(3-carboxybutyl)-[(E)-tetradec-4-enyl]azanium

tris(3-carboxybutyl)-[(E)-tetradec-4-enyl]azanium (PubChem CID 177475176) has the molecular formula C29H54NO6+ and a molecular weight of 512.75 g/mol. Its IUPAC name is tris(3-carboxybutyl)-[(E)-tetradec-4-enyl]azanium.

Molecular Properties

Compound Nametris(3-carboxybutyl)-[(E)-tetradec-4-enyl]azanium
PubChem CID177475176
Molecular FormulaC29H54NO6+
Molecular Weight512.75 g/mol
Exact Mass512.39
IUPAC Nametris(3-carboxybutyl)-[(E)-tetradec-4-enyl]azanium
SMILESCCCCCCCCC/C=C/CCC[N+](CCC(C)C(=O)O)(CCC(C)C(=O)O)CCC(C)C(=O)O
InChIInChI=1S/C29H53NO6/c1-5-6-7-8-9-10-11-12-13-14-15-16-20-30(21-17-24(2)27(31)32,22-18-25(3)28(33)34)23-19-26(4)29(35)36/h13-14,24-26H,5-12,15-23H2,1-4H3,(H2-,31,32,33,34,35,36)/p+1/b14-13+
InChIKeyXGMFSEASEAKSBZ-BUHFOSPRSA-O
XLogP6.61
TPSA111.90 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds24
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.75
LogP ≤ 56.61
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

4-[bis(3-carboxybutyl)-[(E)-tricos-4-enyl]azaniumyl]-2-methylbutanoate
CID 177454191
tris(3-carboxybutyl)-[(E)-octadec-2-enyl]azanium
CID 177422800
4-[bis(3-carboxybutyl)-[(E)-tetracos-8-enyl]azaniumyl]-2-methylbutanoate
CID 177388702
4-[bis(3-carboxybutyl)-[(E)-dodec-7-enyl]azaniumyl]-2-methylbutanoate
CID 177456394
4-[bis(3-carboxybutyl)-undecylazaniumyl]-2-methylbutanoate
CID 177467952
2-methyldocosa-7,10,13,16-tetraenoic acid
CID 173392719
3-[bis(2-carboxypropyl)-[(E)-icos-9-enyl]azaniumyl]-2-methylpropanoate
CID 177443934
3-[bis(2-carboxypropyl)-[(E)-octadec-11-enyl]azaniumyl]-2-methylpropanoate
CID 177443645
3-[bis(2-carboxypropyl)-[(E)-tetradec-5-enyl]azaniumyl]-2-methylpropanoate
CID 177437208
(8E,10E,12Z)-2-methyloctadeca-8,10,12-trienoic acid
CID 87447749
tris(3-carboxypropyl)-[(E)-nonadec-4-enyl]azanium
CID 177385597
2-icos-11-enyltetracos-15-enoic acid
CID 54547643

Frequently Asked Questions

What is the IUPAC name of tris(3-carboxybutyl)-[(E)-tetradec-4-enyl]azanium?
The IUPAC name of tris(3-carboxybutyl)-[(E)-tetradec-4-enyl]azanium (CID 177475176) is tris(3-carboxybutyl)-[(E)-tetradec-4-enyl]azanium.
What is the SMILES notation for tris(3-carboxybutyl)-[(E)-tetradec-4-enyl]azanium?
The canonical SMILES for tris(3-carboxybutyl)-[(E)-tetradec-4-enyl]azanium is CCCCCCCCC/C=C/CCC[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)-tetradec-4-enyl]azanium?
The InChIKey is XGMFSEASEAKSBZ-BUHFOSPRSA-O. The full InChI is InChI=1S/C29H53NO6/c1-5-6-7-8-9-10-11-12-13-14-15-16-20-30(21-17-24(2)27(31)32,22-18-25(3)28(33)34)23-19-26(4)29(35)36/h13-14,24-26H,5-12,15-23H2,1-4H3,(H2-,31,32,33,34,35,36)/p+1/b14-13+.
What are the key properties of tris(3-carboxybutyl)-[(E)-tetradec-4-enyl]azanium?
tris(3-carboxybutyl)-[(E)-tetradec-4-enyl]azanium has a molecular weight of 512.75 g/mol, XLogP of 6.61, 24 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tris(3-carboxybutyl)-[(E)-tetradec-4-enyl]azanium is sourced from PubChem (CID 177475176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).