nonapentacontan-30-amine

C59H121N — CID 118952570

IUPACnonapentacontan-30-amine
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(N)CCCCCCCCCCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C59H121N/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-49-51-53-55-57-59(60)58-56-54-52-50-48-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h59H,3-58,60H2,1-2H3
InChIKeyUGJLWNYSHUAIST-UHFFFAOYSA-N
MW844.62 g/mol
LogP22.20
Rot. Bonds56

About nonapentacontan-30-amine

nonapentacontan-30-amine (PubChem CID 118952570) has the molecular formula C59H121N and a molecular weight of 844.62 g/mol. Its IUPAC name is nonapentacontan-30-amine.

Molecular Properties

Compound Namenonapentacontan-30-amine
PubChem CID118952570
Molecular FormulaC59H121N
Molecular Weight844.62 g/mol
Exact Mass843.95
IUPAC Namenonapentacontan-30-amine
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(N)CCCCCCCCCCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C59H121N/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-49-51-53-55-57-59(60)58-56-54-52-50-48-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h59H,3-58,60H2,1-2H3
InChIKeyUGJLWNYSHUAIST-UHFFFAOYSA-N
XLogP22.20
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds56
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500844.62
LogP ≤ 522.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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(4R)-tridecan-4-amine
CID 150614684
icosane-5,10,16-triamine
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decan-4-amine;hydrochloride
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nonan-4-amine;hydrochloride
CID 86176929
heptadecan-4-amine;hydrochloride
CID 173248342
nonadecane-1,13-diamine
CID 102135569
octadecane-1,5-diamine
CID 154229011
undecane-1,6-diamine
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(16R)-16-butyldocosan-7-amine
CID 138605892

Frequently Asked Questions

What is the IUPAC name of nonapentacontan-30-amine?
The IUPAC name of nonapentacontan-30-amine (CID 118952570) is nonapentacontan-30-amine.
What is the SMILES notation for nonapentacontan-30-amine?
The canonical SMILES for nonapentacontan-30-amine is CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(N)CCCCCCCCCCCCCCCCCCCCCCCCCCCCC.
What is the InChIKey of nonapentacontan-30-amine?
The InChIKey is UGJLWNYSHUAIST-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H121N/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-49-51-53-55-57-59(60)58-56-54-52-50-48-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h59H,3-58,60H2,1-2H3.
What are the key properties of nonapentacontan-30-amine?
nonapentacontan-30-amine has a molecular weight of 844.62 g/mol, XLogP of 22.20, 56 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for nonapentacontan-30-amine is sourced from PubChem (CID 118952570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).