7-methyl-N-(3-methylsulfonylpropyl)tridecan-7-amine

C18H39NO2S — CID 130426555

IUPAC7-methyl-N-(3-methylsulfonylpropyl)tridecan-7-amine
SMILESCCCCCCC(C)(CCCCCC)NCCCS(C)(=O)=O
InChIInChI=1S/C18H39NO2S/c1-5-7-9-11-14-18(3,15-12-10-8-6-2)19-16-13-17-22(4,20)21/h19H,5-17H2,1-4H3
InChIKeyAFNRREFHLDWSRB-UHFFFAOYSA-N
MW333.58 g/mol
LogP4.71
Rot. Bonds15

About 7-methyl-N-(3-methylsulfonylpropyl)tridecan-7-amine

7-methyl-N-(3-methylsulfonylpropyl)tridecan-7-amine (PubChem CID 130426555) has the molecular formula C18H39NO2S and a molecular weight of 333.58 g/mol. Its IUPAC name is 7-methyl-N-(3-methylsulfonylpropyl)tridecan-7-amine.

Molecular Properties

Compound Name7-methyl-N-(3-methylsulfonylpropyl)tridecan-7-amine
PubChem CID130426555
Molecular FormulaC18H39NO2S
Molecular Weight333.58 g/mol
Exact Mass333.27
IUPAC Name7-methyl-N-(3-methylsulfonylpropyl)tridecan-7-amine
SMILESCCCCCCC(C)(CCCCCC)NCCCS(C)(=O)=O
InChIInChI=1S/C18H39NO2S/c1-5-7-9-11-14-18(3,15-12-10-8-6-2)19-16-13-17-22(4,20)21/h19H,5-17H2,1-4H3
InChIKeyAFNRREFHLDWSRB-UHFFFAOYSA-N
XLogP4.71
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.58
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-methyl-N-(3-methylsulfonylpropyl)tridecan-7-amine?
The IUPAC name of 7-methyl-N-(3-methylsulfonylpropyl)tridecan-7-amine (CID 130426555) is 7-methyl-N-(3-methylsulfonylpropyl)tridecan-7-amine.
What is the SMILES notation for 7-methyl-N-(3-methylsulfonylpropyl)tridecan-7-amine?
The canonical SMILES for 7-methyl-N-(3-methylsulfonylpropyl)tridecan-7-amine is CCCCCCC(C)(CCCCCC)NCCCS(C)(=O)=O.
What is the InChIKey of 7-methyl-N-(3-methylsulfonylpropyl)tridecan-7-amine?
The InChIKey is AFNRREFHLDWSRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H39NO2S/c1-5-7-9-11-14-18(3,15-12-10-8-6-2)19-16-13-17-22(4,20)21/h19H,5-17H2,1-4H3.
What are the key properties of 7-methyl-N-(3-methylsulfonylpropyl)tridecan-7-amine?
7-methyl-N-(3-methylsulfonylpropyl)tridecan-7-amine has a molecular weight of 333.58 g/mol, XLogP of 4.71, 15 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-N-(3-methylsulfonylpropyl)tridecan-7-amine is sourced from PubChem (CID 130426555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).