tris(3-carboxypropyl)-[(E)-nonadec-4-enyl]azanium

C31H58NO6+ — CID 177385597

IUPACtris(3-carboxypropyl)-[(E)-nonadec-4-enyl]azanium
SMILESCCCCCCCCCCCCCC/C=C/CCC[N+](CCCC(=O)O)(CCCC(=O)O)CCCC(=O)O
InChIInChI=1S/C31H57NO6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-25-32(26-19-22-29(33)34,27-20-23-30(35)36)28-21-24-31(37)38/h15-16H,2-14,17-28H2,1H3,(H2-,33,34,35,36,37,38)/p+1/b16-15+
InChIKeyLZSNGEYIMBSMKH-FOCLMDBBSA-O
MW540.81 g/mol
LogP7.83
Rot. Bonds29

About tris(3-carboxypropyl)-[(E)-nonadec-4-enyl]azanium

tris(3-carboxypropyl)-[(E)-nonadec-4-enyl]azanium (PubChem CID 177385597) has the molecular formula C31H58NO6+ and a molecular weight of 540.81 g/mol. Its IUPAC name is tris(3-carboxypropyl)-[(E)-nonadec-4-enyl]azanium.

Molecular Properties

Compound Nametris(3-carboxypropyl)-[(E)-nonadec-4-enyl]azanium
PubChem CID177385597
Molecular FormulaC31H58NO6+
Molecular Weight540.81 g/mol
Exact Mass540.43
IUPAC Nametris(3-carboxypropyl)-[(E)-nonadec-4-enyl]azanium
SMILESCCCCCCCCCCCCCC/C=C/CCC[N+](CCCC(=O)O)(CCCC(=O)O)CCCC(=O)O
InChIInChI=1S/C31H57NO6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-25-32(26-19-22-29(33)34,27-20-23-30(35)36)28-21-24-31(37)38/h15-16H,2-14,17-28H2,1H3,(H2-,33,34,35,36,37,38)/p+1/b16-15+
InChIKeyLZSNGEYIMBSMKH-FOCLMDBBSA-O
XLogP7.83
TPSA111.90 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds29
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.81
LogP ≤ 57.83
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-carboxypropyl)-[(E)-dec-2-enyl]azanium
CID 177496402
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
5-[bis(4-carboxybutyl)-[(E)-docos-4-enyl]azaniumyl]pentanoate
CID 177488974
4-[bis(3-carboxypropyl)-[(E)-pentadec-10-enyl]azaniumyl]butanoate
CID 177459696
(Z)-tetradec-5-enoic acid
CID 5312400
heptacos-5-enoic acid
CID 169277466
hexadec-9-enoic acid;(Z)-hexadec-9-enoic acid
CID 87100136
decanoic acid;(Z)-octadec-9-enoic acid;octanoic acid
CID 160959811
(Z)-henicos-10-enoic acid
CID 171117696
(E)-hexadec-8-enoic acid
CID 6430788

Frequently Asked Questions

What is the IUPAC name of tris(3-carboxypropyl)-[(E)-nonadec-4-enyl]azanium?
The IUPAC name of tris(3-carboxypropyl)-[(E)-nonadec-4-enyl]azanium (CID 177385597) is tris(3-carboxypropyl)-[(E)-nonadec-4-enyl]azanium.
What is the SMILES notation for tris(3-carboxypropyl)-[(E)-nonadec-4-enyl]azanium?
The canonical SMILES for tris(3-carboxypropyl)-[(E)-nonadec-4-enyl]azanium is CCCCCCCCCCCCCC/C=C/CCC[N+](CCCC(=O)O)(CCCC(=O)O)CCCC(=O)O.
What is the InChIKey of tris(3-carboxypropyl)-[(E)-nonadec-4-enyl]azanium?
The InChIKey is LZSNGEYIMBSMKH-FOCLMDBBSA-O. The full InChI is InChI=1S/C31H57NO6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-25-32(26-19-22-29(33)34,27-20-23-30(35)36)28-21-24-31(37)38/h15-16H,2-14,17-28H2,1H3,(H2-,33,34,35,36,37,38)/p+1/b16-15+.
What are the key properties of tris(3-carboxypropyl)-[(E)-nonadec-4-enyl]azanium?
tris(3-carboxypropyl)-[(E)-nonadec-4-enyl]azanium has a molecular weight of 540.81 g/mol, XLogP of 7.83, 29 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tris(3-carboxypropyl)-[(E)-nonadec-4-enyl]azanium is sourced from PubChem (CID 177385597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).