N-methyl-1-[1-methyl-9-(methylsulfanylmethyl)cyclohexadecyl]methanamine

C21H43NS — CID 130369281

IUPACN-methyl-1-[1-methyl-9-(methylsulfanylmethyl)cyclohexadecyl]methanamine
SMILESCNCC1(C)CCCCCCCC(CSC)CCCCCCC1
InChIInChI=1S/C21H43NS/c1-21(19-22-2)16-12-8-4-6-10-14-20(18-23-3)15-11-7-5-9-13-17-21/h20,22H,4-19H2,1-3H3
InChIKeyUESIXXJHBNRQIC-UHFFFAOYSA-N
MW341.65 g/mol
LogP6.67
Rot. Bonds4

About N-methyl-1-[1-methyl-9-(methylsulfanylmethyl)cyclohexadecyl]methanamine

N-methyl-1-[1-methyl-9-(methylsulfanylmethyl)cyclohexadecyl]methanamine (PubChem CID 130369281) has the molecular formula C21H43NS and a molecular weight of 341.65 g/mol. Its IUPAC name is N-methyl-1-[1-methyl-9-(methylsulfanylmethyl)cyclohexadecyl]methanamine.

Molecular Properties

Compound NameN-methyl-1-[1-methyl-9-(methylsulfanylmethyl)cyclohexadecyl]methanamine
PubChem CID130369281
Molecular FormulaC21H43NS
Molecular Weight341.65 g/mol
Exact Mass341.31
IUPAC NameN-methyl-1-[1-methyl-9-(methylsulfanylmethyl)cyclohexadecyl]methanamine
SMILESCNCC1(C)CCCCCCCC(CSC)CCCCCCC1
InChIInChI=1S/C21H43NS/c1-21(19-22-2)16-12-8-4-6-10-14-20(18-23-3)15-11-7-5-9-13-17-21/h20,22H,4-19H2,1-3H3
InChIKeyUESIXXJHBNRQIC-UHFFFAOYSA-N
XLogP6.67
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500341.65
LogP ≤ 56.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-methyl-1-[1-methyl-9-(methylsulfanylmethyl)cyclohexadecyl]methanamine?
The IUPAC name of N-methyl-1-[1-methyl-9-(methylsulfanylmethyl)cyclohexadecyl]methanamine (CID 130369281) is N-methyl-1-[1-methyl-9-(methylsulfanylmethyl)cyclohexadecyl]methanamine.
What is the SMILES notation for N-methyl-1-[1-methyl-9-(methylsulfanylmethyl)cyclohexadecyl]methanamine?
The canonical SMILES for N-methyl-1-[1-methyl-9-(methylsulfanylmethyl)cyclohexadecyl]methanamine is CNCC1(C)CCCCCCCC(CSC)CCCCCCC1.
What is the InChIKey of N-methyl-1-[1-methyl-9-(methylsulfanylmethyl)cyclohexadecyl]methanamine?
The InChIKey is UESIXXJHBNRQIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H43NS/c1-21(19-22-2)16-12-8-4-6-10-14-20(18-23-3)15-11-7-5-9-13-17-21/h20,22H,4-19H2,1-3H3.
What are the key properties of N-methyl-1-[1-methyl-9-(methylsulfanylmethyl)cyclohexadecyl]methanamine?
N-methyl-1-[1-methyl-9-(methylsulfanylmethyl)cyclohexadecyl]methanamine has a molecular weight of 341.65 g/mol, XLogP of 6.67, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-1-[1-methyl-9-(methylsulfanylmethyl)cyclohexadecyl]methanamine is sourced from PubChem (CID 130369281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).