dotetracontan-1-amine

C42H87N — CID 14550497

IUPACdotetracontan-1-amine
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN
InChIInChI=1S/C42H87N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-43/h2-43H2,1H3
InChIKeyGVKAQUUEBRPEMA-UHFFFAOYSA-N
MW606.17 g/mol
LogP15.57
Rot. Bonds40

About dotetracontan-1-amine

dotetracontan-1-amine (PubChem CID 14550497) has the molecular formula C42H87N and a molecular weight of 606.17 g/mol. Its IUPAC name is dotetracontan-1-amine.

Molecular Properties

Compound Namedotetracontan-1-amine
PubChem CID14550497
Molecular FormulaC42H87N
Molecular Weight606.17 g/mol
Exact Mass605.68
IUPAC Namedotetracontan-1-amine
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN
InChIInChI=1S/C42H87N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-43/h2-43H2,1H3
InChIKeyGVKAQUUEBRPEMA-UHFFFAOYSA-N
XLogP15.57
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds40
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.17
LogP ≤ 515.57
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

tridecan-1-amine;undecan-1-amine
CID 23045943
butane-1,4-diamine;hexan-1-amine
CID 162097736
decan-1-amine;hexan-1-amine
CID 162216125
hexacosan-1-amine
CID 14550481
octadecan-1-amine;trihydrochloride
CID 175177898
copper;hexan-1-amine
CID 87269039
nonan-1-amine;dihydrate
CID 174770026
pentadecan-1-amine;hydrobromide
CID 173087623
octadecan-1-amine;hydrate
CID 158026408
hexadecan-1-amine;hydroiodide
CID 173125534
decan-1-amine;dihydrochloride
CID 172731620
hexadecan-1-amine;zinc
CID 175602655

Frequently Asked Questions

What is the IUPAC name of dotetracontan-1-amine?
The IUPAC name of dotetracontan-1-amine (CID 14550497) is dotetracontan-1-amine.
What is the SMILES notation for dotetracontan-1-amine?
The canonical SMILES for dotetracontan-1-amine is CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN.
What is the InChIKey of dotetracontan-1-amine?
The InChIKey is GVKAQUUEBRPEMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H87N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-43/h2-43H2,1H3.
What are the key properties of dotetracontan-1-amine?
dotetracontan-1-amine has a molecular weight of 606.17 g/mol, XLogP of 15.57, 40 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for dotetracontan-1-amine is sourced from PubChem (CID 14550497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).