6-(hentetracontylamino)hexanoic acid

C47H95NO2 — CID 146291055

IUPAC6-(hentetracontylamino)hexanoic acid
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNCCCCCC(=O)O
InChIInChI=1S/C47H95NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-42-45-48-46-43-40-41-44-47(49)50/h48H,2-46H2,1H3,(H,49,50)
InChIKeyFUDWPVLMQVOSTK-UHFFFAOYSA-N
MW706.28 g/mol
LogP16.45
Rot. Bonds46

About 6-(hentetracontylamino)hexanoic acid

6-(hentetracontylamino)hexanoic acid (PubChem CID 146291055) has the molecular formula C47H95NO2 and a molecular weight of 706.28 g/mol. Its IUPAC name is 6-(hentetracontylamino)hexanoic acid.

Molecular Properties

Compound Name6-(hentetracontylamino)hexanoic acid
PubChem CID146291055
Molecular FormulaC47H95NO2
Molecular Weight706.28 g/mol
Exact Mass705.74
IUPAC Name6-(hentetracontylamino)hexanoic acid
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNCCCCCC(=O)O
InChIInChI=1S/C47H95NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-42-45-48-46-43-40-41-44-47(49)50/h48H,2-46H2,1H3,(H,49,50)
InChIKeyFUDWPVLMQVOSTK-UHFFFAOYSA-N
XLogP16.45
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds46
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500706.28
LogP ≤ 516.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

6-(hexylamino)hexanoic acid
CID 18001086
12-(pentylamino)dodecanoic acid
CID 57245176
decanedioic acid;N-hexylhexan-1-amine
CID 88745136
13-(hexylamino)tridecanoic acid
CID 21488721
5-(nonylamino)pentanoic acid
CID 134497749
18-[4-(pentatriacontylamino)butylamino]octadecanoic acid
CID 151140565
7-(nonylamino)heptanoic acid;hydrobromide
CID 71399860
N-butylbutan-1-amine;octanoic acid
CID 53326963
N-butylbutan-1-amine;decanedioic acid
CID 159923840
sodium;hydride;4-(octadecylamino)butanoic acid
CID 175150235
5-(butylamino)pentanoic acid;silver
CID 174567660
azane;3-(dodecylamino)propanoic acid
CID 174643455

Frequently Asked Questions

What is the IUPAC name of 6-(hentetracontylamino)hexanoic acid?
The IUPAC name of 6-(hentetracontylamino)hexanoic acid (CID 146291055) is 6-(hentetracontylamino)hexanoic acid.
What is the SMILES notation for 6-(hentetracontylamino)hexanoic acid?
The canonical SMILES for 6-(hentetracontylamino)hexanoic acid is CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNCCCCCC(=O)O.
What is the InChIKey of 6-(hentetracontylamino)hexanoic acid?
The InChIKey is FUDWPVLMQVOSTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H95NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-42-45-48-46-43-40-41-44-47(49)50/h48H,2-46H2,1H3,(H,49,50).
What are the key properties of 6-(hentetracontylamino)hexanoic acid?
6-(hentetracontylamino)hexanoic acid has a molecular weight of 706.28 g/mol, XLogP of 16.45, 46 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(hentetracontylamino)hexanoic acid is sourced from PubChem (CID 146291055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).