4-[di(henicosyl)amino]pentanoic acid

C47H95NO2 — CID 101314309

IUPAC4-[di(henicosyl)amino]pentanoic acid
SMILESCCCCCCCCCCCCCCCCCCCCCN(CCCCCCCCCCCCCCCCCCCCC)C(C)CCC(=O)O
InChIInChI=1S/C47H95NO2/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-44-48(46(3)42-43-47(49)50)45-41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h46H,4-45H2,1-3H3,(H,49,50)
InChIKeyHRTUYJTZHPBHFP-UHFFFAOYSA-N
MW706.28 g/mol
LogP16.41
Rot. Bonds44

About 4-[di(henicosyl)amino]pentanoic acid

4-[di(henicosyl)amino]pentanoic acid (PubChem CID 101314309) has the molecular formula C47H95NO2 and a molecular weight of 706.28 g/mol. Its IUPAC name is 4-[di(henicosyl)amino]pentanoic acid.

Molecular Properties

Compound Name4-[di(henicosyl)amino]pentanoic acid
PubChem CID101314309
Molecular FormulaC47H95NO2
Molecular Weight706.28 g/mol
Exact Mass705.74
IUPAC Name4-[di(henicosyl)amino]pentanoic acid
SMILESCCCCCCCCCCCCCCCCCCCCCN(CCCCCCCCCCCCCCCCCCCCC)C(C)CCC(=O)O
InChIInChI=1S/C47H95NO2/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-44-48(46(3)42-43-47(49)50)45-41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h46H,4-45H2,1-3H3,(H,49,50)
InChIKeyHRTUYJTZHPBHFP-UHFFFAOYSA-N
XLogP16.41
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds44
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500706.28
LogP ≤ 516.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[di(nonyl)amino]pentanoic acid
CID 101314069
4-(dioctylamino)pentanoic acid
CID 101313470
4-[di(docosyl)amino]pentanoic acid
CID 101314329
5-[di(tridecyl)amino]hexanoic acid
CID 101314493
lithium 4-[di(nonadecyl)amino]pentanoate
CID 101314270
lithium 4-(didodecylamino)pentanoate
CID 101314130
calcium bis(4-(didodecylamino)pentanoate)
CID 101314133
lithium 4-[di(nonyl)amino]pentanoate
CID 101314070
4-[octyl(propan-2-yl)amino]butanoic acid
CID 60833622
3-[di(icosyl)amino]butanoic acid
CID 101313989
3-(dioctylamino)butanoic acid
CID 101313450
sodium 5-[di(pentadecyl)amino]hexanoate
CID 101314546

Frequently Asked Questions

What is the IUPAC name of 4-[di(henicosyl)amino]pentanoic acid?
The IUPAC name of 4-[di(henicosyl)amino]pentanoic acid (CID 101314309) is 4-[di(henicosyl)amino]pentanoic acid.
What is the SMILES notation for 4-[di(henicosyl)amino]pentanoic acid?
The canonical SMILES for 4-[di(henicosyl)amino]pentanoic acid is CCCCCCCCCCCCCCCCCCCCCN(CCCCCCCCCCCCCCCCCCCCC)C(C)CCC(=O)O.
What is the InChIKey of 4-[di(henicosyl)amino]pentanoic acid?
The InChIKey is HRTUYJTZHPBHFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H95NO2/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-44-48(46(3)42-43-47(49)50)45-41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h46H,4-45H2,1-3H3,(H,49,50).
What are the key properties of 4-[di(henicosyl)amino]pentanoic acid?
4-[di(henicosyl)amino]pentanoic acid has a molecular weight of 706.28 g/mol, XLogP of 16.41, 44 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[di(henicosyl)amino]pentanoic acid is sourced from PubChem (CID 101314309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).