3-[di(tricosyl)amino]hexanoic acid

C52H105NO2 — CID 101314733

IUPAC3-[di(tricosyl)amino]hexanoic acid
SMILESCCCCCCCCCCCCCCCCCCCCCCCN(CCCCCCCCCCCCCCCCCCCCCCC)C(CCC)CC(=O)O
InChIInChI=1S/C52H105NO2/c1-4-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-48-53(51(47-6-3)50-52(54)55)49-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-5-2/h51H,4-50H2,1-3H3,(H,54,55)
InChIKeyQZNIEJKJEZHUSY-UHFFFAOYSA-N
MW776.42 g/mol
LogP18.36
Rot. Bonds49

About 3-[di(tricosyl)amino]hexanoic acid

3-[di(tricosyl)amino]hexanoic acid (PubChem CID 101314733) has the molecular formula C52H105NO2 and a molecular weight of 776.42 g/mol. Its IUPAC name is 3-[di(tricosyl)amino]hexanoic acid.

Molecular Properties

Compound Name3-[di(tricosyl)amino]hexanoic acid
PubChem CID101314733
Molecular FormulaC52H105NO2
Molecular Weight776.42 g/mol
Exact Mass775.81
IUPAC Name3-[di(tricosyl)amino]hexanoic acid
SMILESCCCCCCCCCCCCCCCCCCCCCCCN(CCCCCCCCCCCCCCCCCCCCCCC)C(CCC)CC(=O)O
InChIInChI=1S/C52H105NO2/c1-4-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-48-53(51(47-6-3)50-52(54)55)49-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-5-2/h51H,4-50H2,1-3H3,(H,54,55)
InChIKeyQZNIEJKJEZHUSY-UHFFFAOYSA-N
XLogP18.36
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds49
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500776.42
LogP ≤ 518.36
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

3-(didecylamino)hexanoic acid
CID 101314409
sodium 3-[di(undecyl)amino]hexanoate
CID 101314437
calcium bis(3-[di(tridecyl)amino]hexanoate)
CID 101314487
3-[di(icosyl)amino]butanoic acid
CID 101313989
3-(dioctylamino)butanoic acid
CID 101313450
2-(didecylamino)pentanoic acid
CID 101314079
2-[di(tridecyl)amino]pentanoic acid
CID 101314139
sodium 4-[di(nonyl)amino]heptanoate
CID 101314791
2-[2-carboxyethyl(hexyl)amino]pentanoic acid
CID 82328380
lithium 4-[di(nonyl)amino]heptanoate
CID 101314789
4-[di(docosyl)amino]pentanoic acid
CID 101314329
4-(dioctylamino)pentanoic acid
CID 101313470

Frequently Asked Questions

What is the IUPAC name of 3-[di(tricosyl)amino]hexanoic acid?
The IUPAC name of 3-[di(tricosyl)amino]hexanoic acid (CID 101314733) is 3-[di(tricosyl)amino]hexanoic acid.
What is the SMILES notation for 3-[di(tricosyl)amino]hexanoic acid?
The canonical SMILES for 3-[di(tricosyl)amino]hexanoic acid is CCCCCCCCCCCCCCCCCCCCCCCN(CCCCCCCCCCCCCCCCCCCCCCC)C(CCC)CC(=O)O.
What is the InChIKey of 3-[di(tricosyl)amino]hexanoic acid?
The InChIKey is QZNIEJKJEZHUSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H105NO2/c1-4-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-48-53(51(47-6-3)50-52(54)55)49-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-5-2/h51H,4-50H2,1-3H3,(H,54,55).
What are the key properties of 3-[di(tricosyl)amino]hexanoic acid?
3-[di(tricosyl)amino]hexanoic acid has a molecular weight of 776.42 g/mol, XLogP of 18.36, 49 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[di(tricosyl)amino]hexanoic acid is sourced from PubChem (CID 101314733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).