tris(3-carboxypropyl)-[(E)-dec-2-enyl]azanium

C22H40NO6+ — CID 177496402

IUPACtris(3-carboxypropyl)-[(E)-dec-2-enyl]azanium
SMILESCCCCCCC/C=C/C[N+](CCCC(=O)O)(CCCC(=O)O)CCCC(=O)O
InChIInChI=1S/C22H39NO6/c1-2-3-4-5-6-7-8-9-16-23(17-10-13-20(24)25,18-11-14-21(26)27)19-12-15-22(28)29/h8-9H,2-7,10-19H2,1H3,(H2-,24,25,26,27,28,29)/p+1/b9-8+
InChIKeyYGRWOVAWTBQMPZ-CMDGGOBGSA-O
MW414.56 g/mol
LogP4.31
Rot. Bonds20

About tris(3-carboxypropyl)-[(E)-dec-2-enyl]azanium

tris(3-carboxypropyl)-[(E)-dec-2-enyl]azanium (PubChem CID 177496402) has the molecular formula C22H40NO6+ and a molecular weight of 414.56 g/mol. Its IUPAC name is tris(3-carboxypropyl)-[(E)-dec-2-enyl]azanium.

Molecular Properties

Compound Nametris(3-carboxypropyl)-[(E)-dec-2-enyl]azanium
PubChem CID177496402
Molecular FormulaC22H40NO6+
Molecular Weight414.56 g/mol
Exact Mass414.29
IUPAC Nametris(3-carboxypropyl)-[(E)-dec-2-enyl]azanium
SMILESCCCCCCC/C=C/C[N+](CCCC(=O)O)(CCCC(=O)O)CCCC(=O)O
InChIInChI=1S/C22H39NO6/c1-2-3-4-5-6-7-8-9-16-23(17-10-13-20(24)25,18-11-14-21(26)27)19-12-15-22(28)29/h8-9H,2-7,10-19H2,1H3,(H2-,24,25,26,27,28,29)/p+1/b9-8+
InChIKeyYGRWOVAWTBQMPZ-CMDGGOBGSA-O
XLogP4.31
TPSA111.90 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds20
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.56
LogP ≤ 54.31
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)-nonadec-4-enyl]azanium
CID 177385597
sodium 4-[3-carboxypropyl-(2-hydroxyethyl)-[(E)-oct-2-enyl]azaniumyl]butanoate
CID 101281993
3-[bis(2-carboxyethyl)-[(E)-hexadec-2-enyl]azaniumyl]propanoate
CID 177411360
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
(Z)-tetradec-5-enoic acid
CID 5312400
heptacos-5-enoic acid
CID 169277466
decanoic acid;(Z)-octadec-9-enoic acid;octanoic acid
CID 160959811
(Z)-henicos-10-enoic acid
CID 171117696
hexadec-9-enoic acid;(Z)-hexadec-9-enoic acid
CID 87100136

Frequently Asked Questions

What is the IUPAC name of tris(3-carboxypropyl)-[(E)-dec-2-enyl]azanium?
The IUPAC name of tris(3-carboxypropyl)-[(E)-dec-2-enyl]azanium (CID 177496402) is tris(3-carboxypropyl)-[(E)-dec-2-enyl]azanium.
What is the SMILES notation for tris(3-carboxypropyl)-[(E)-dec-2-enyl]azanium?
The canonical SMILES for tris(3-carboxypropyl)-[(E)-dec-2-enyl]azanium is CCCCCCC/C=C/C[N+](CCCC(=O)O)(CCCC(=O)O)CCCC(=O)O.
What is the InChIKey of tris(3-carboxypropyl)-[(E)-dec-2-enyl]azanium?
The InChIKey is YGRWOVAWTBQMPZ-CMDGGOBGSA-O. The full InChI is InChI=1S/C22H39NO6/c1-2-3-4-5-6-7-8-9-16-23(17-10-13-20(24)25,18-11-14-21(26)27)19-12-15-22(28)29/h8-9H,2-7,10-19H2,1H3,(H2-,24,25,26,27,28,29)/p+1/b9-8+.
What are the key properties of tris(3-carboxypropyl)-[(E)-dec-2-enyl]azanium?
tris(3-carboxypropyl)-[(E)-dec-2-enyl]azanium has a molecular weight of 414.56 g/mol, XLogP of 4.31, 20 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tris(3-carboxypropyl)-[(E)-dec-2-enyl]azanium is sourced from PubChem (CID 177496402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).