4-[bis(3-carboxypropyl)-tridec-12-enylazaniumyl]butanoate

C25H45NO6 — CID 177447962

IUPAC4-[bis(3-carboxypropyl)-tridec-12-enylazaniumyl]butanoate
SMILESC=CCCCCCCCCCCC[N+](CCCC(=O)[O-])(CCCC(=O)O)CCCC(=O)O
InChIInChI=1S/C25H45NO6/c1-2-3-4-5-6-7-8-9-10-11-12-19-26(20-13-16-23(27)28,21-14-17-24(29)30)22-15-18-25(31)32/h2H,1,3-22H2,(H2-,27,28,29,30,31,32)
InChIKeyBRNLOARLTGFENS-UHFFFAOYSA-N
MW455.64 g/mol
LogP4.15
Rot. Bonds24

About 4-[bis(3-carboxypropyl)-tridec-12-enylazaniumyl]butanoate

4-[bis(3-carboxypropyl)-tridec-12-enylazaniumyl]butanoate (PubChem CID 177447962) has the molecular formula C25H45NO6 and a molecular weight of 455.64 g/mol. Its IUPAC name is 4-[bis(3-carboxypropyl)-tridec-12-enylazaniumyl]butanoate.

Molecular Properties

Compound Name4-[bis(3-carboxypropyl)-tridec-12-enylazaniumyl]butanoate
PubChem CID177447962
Molecular FormulaC25H45NO6
Molecular Weight455.64 g/mol
Exact Mass455.32
IUPAC Name4-[bis(3-carboxypropyl)-tridec-12-enylazaniumyl]butanoate
SMILESC=CCCCCCCCCCCC[N+](CCCC(=O)[O-])(CCCC(=O)O)CCCC(=O)O
InChIInChI=1S/C25H45NO6/c1-2-3-4-5-6-7-8-9-10-11-12-19-26(20-13-16-23(27)28,21-14-17-24(29)30)22-15-18-25(31)32/h2H,1,3-22H2,(H2-,27,28,29,30,31,32)
InChIKeyBRNLOARLTGFENS-UHFFFAOYSA-N
XLogP4.15
TPSA114.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds24
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.64
LogP ≤ 54.15
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

4-[bis(3-carboxypropyl)-nonadec-18-enylazaniumyl]butanoate
CID 177486419
5-[bis(4-carboxybutyl)-tetracos-23-enylazaniumyl]pentanoate
CID 177410740
calcium bis(4-[3-carboxypropyl-(2-hydroxyethyl)-oct-7-enylazaniumyl]butanoate)
CID 101282012
3-[bis(2-carboxyethyl)-dec-9-enylazaniumyl]propanoate
CID 177410502
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
4-[bis(3-carboxypropyl)-[(E)-dec-6-enyl]azaniumyl]butanoate
CID 177404040
4-[bis(3-carboxypropyl)-[(E)-nonadec-15-enyl]azaniumyl]butanoate
CID 177439236
calcium bis(5-[4-carboxybutyl-[2-(hept-6-enoylamino)ethyl]-(2-hydroxyethyl)azaniumyl]pentanoate)
CID 101281056
5-[bis(4-carboxybutyl)-[(E)-docos-20-enyl]azaniumyl]pentanoate
CID 177444688

Frequently Asked Questions

What is the IUPAC name of 4-[bis(3-carboxypropyl)-tridec-12-enylazaniumyl]butanoate?
The IUPAC name of 4-[bis(3-carboxypropyl)-tridec-12-enylazaniumyl]butanoate (CID 177447962) is 4-[bis(3-carboxypropyl)-tridec-12-enylazaniumyl]butanoate.
What is the SMILES notation for 4-[bis(3-carboxypropyl)-tridec-12-enylazaniumyl]butanoate?
The canonical SMILES for 4-[bis(3-carboxypropyl)-tridec-12-enylazaniumyl]butanoate is C=CCCCCCCCCCCC[N+](CCCC(=O)[O-])(CCCC(=O)O)CCCC(=O)O.
What is the InChIKey of 4-[bis(3-carboxypropyl)-tridec-12-enylazaniumyl]butanoate?
The InChIKey is BRNLOARLTGFENS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H45NO6/c1-2-3-4-5-6-7-8-9-10-11-12-19-26(20-13-16-23(27)28,21-14-17-24(29)30)22-15-18-25(31)32/h2H,1,3-22H2,(H2-,27,28,29,30,31,32).
What are the key properties of 4-[bis(3-carboxypropyl)-tridec-12-enylazaniumyl]butanoate?
4-[bis(3-carboxypropyl)-tridec-12-enylazaniumyl]butanoate has a molecular weight of 455.64 g/mol, XLogP of 4.15, 24 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[bis(3-carboxypropyl)-tridec-12-enylazaniumyl]butanoate is sourced from PubChem (CID 177447962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).