potassium 2-[bis[(E)-3-methylundec-9-enyl]amino]acetate

C26H48KNO2 — CID 101275632

IUPACpotassium 2-[bis[(E)-3-methylundec-9-enyl]amino]acetate
SMILESC/C=C/CCCCCC(C)CCN(CCC(C)CCCCC/C=C/C)CC(=O)[O-].[K+]
InChIInChI=1S/C26H49NO2.K/c1-5-7-9-11-13-15-17-24(3)19-21-27(23-26(28)29)22-20-25(4)18-16-14-12-10-8-6-2;/h5-8,24-25H,9-23H2,1-4H3,(H,28,29);/q;+1/p-1/b7-5+,8-6+;
InChIKeyOMNNHQDGROEPAT-PUFOULASSA-M
MW445.77 g/mol
LogP3.15
Rot. Bonds20

About potassium 2-[bis[(E)-3-methylundec-9-enyl]amino]acetate

potassium 2-[bis[(E)-3-methylundec-9-enyl]amino]acetate (PubChem CID 101275632) has the molecular formula C26H48KNO2 and a molecular weight of 445.77 g/mol. Its IUPAC name is potassium 2-[bis[(E)-3-methylundec-9-enyl]amino]acetate.

Molecular Properties

Compound Namepotassium 2-[bis[(E)-3-methylundec-9-enyl]amino]acetate
PubChem CID101275632
Molecular FormulaC26H48KNO2
Molecular Weight445.77 g/mol
Exact Mass445.33
IUPAC Namepotassium 2-[bis[(E)-3-methylundec-9-enyl]amino]acetate
SMILESC/C=C/CCCCCC(C)CCN(CCC(C)CCCCC/C=C/C)CC(=O)[O-].[K+]
InChIInChI=1S/C26H49NO2.K/c1-5-7-9-11-13-15-17-24(3)19-21-27(23-26(28)29)22-20-25(4)18-16-14-12-10-8-6-2;/h5-8,24-25H,9-23H2,1-4H3,(H,28,29);/q;+1/p-1/b7-5+,8-6+;
InChIKeyOMNNHQDGROEPAT-PUFOULASSA-M
XLogP3.15
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds20
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.77
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze potassium 2-[bis[(E)-3-methylundec-9-enyl]amino]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of potassium 2-[bis[(E)-3-methylundec-9-enyl]amino]acetate?
The IUPAC name of potassium 2-[bis[(E)-3-methylundec-9-enyl]amino]acetate (CID 101275632) is potassium 2-[bis[(E)-3-methylundec-9-enyl]amino]acetate.
What is the SMILES notation for potassium 2-[bis[(E)-3-methylundec-9-enyl]amino]acetate?
The canonical SMILES for potassium 2-[bis[(E)-3-methylundec-9-enyl]amino]acetate is C/C=C/CCCCCC(C)CCN(CCC(C)CCCCC/C=C/C)CC(=O)[O-].[K+].
What is the InChIKey of potassium 2-[bis[(E)-3-methylundec-9-enyl]amino]acetate?
The InChIKey is OMNNHQDGROEPAT-PUFOULASSA-M. The full InChI is InChI=1S/C26H49NO2.K/c1-5-7-9-11-13-15-17-24(3)19-21-27(23-26(28)29)22-20-25(4)18-16-14-12-10-8-6-2;/h5-8,24-25H,9-23H2,1-4H3,(H,28,29);/q;+1/p-1/b7-5+,8-6+;.
What are the key properties of potassium 2-[bis[(E)-3-methylundec-9-enyl]amino]acetate?
potassium 2-[bis[(E)-3-methylundec-9-enyl]amino]acetate has a molecular weight of 445.77 g/mol, XLogP of 3.15, 20 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for potassium 2-[bis[(E)-3-methylundec-9-enyl]amino]acetate is sourced from PubChem (CID 101275632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).