N-methyl-3-(3,5,7,8-tetrahydrothiopyrano[4,3-c]pyridin-6-yl)tridecan-1-amine

C22H40N2S — CID 143122361

IUPACN-methyl-3-(3,5,7,8-tetrahydrothiopyrano[4,3-c]pyridin-6-yl)tridecan-1-amine
SMILESCCCCCCCCCCC(CCNC)N1CCC2=CSCC=C2C1
InChIInChI=1S/C22H40N2S/c1-3-4-5-6-7-8-9-10-11-22(12-15-23-2)24-16-13-21-19-25-17-14-20(21)18-24/h14,19,22-23H,3-13,15-18H2,1-2H3
InChIKeyZQMOSVUGXURVER-UHFFFAOYSA-N
MW364.64 g/mol
LogP5.76
Rot. Bonds13

About N-methyl-3-(3,5,7,8-tetrahydrothiopyrano[4,3-c]pyridin-6-yl)tridecan-1-amine

N-methyl-3-(3,5,7,8-tetrahydrothiopyrano[4,3-c]pyridin-6-yl)tridecan-1-amine (PubChem CID 143122361) has the molecular formula C22H40N2S and a molecular weight of 364.64 g/mol. Its IUPAC name is N-methyl-3-(3,5,7,8-tetrahydrothiopyrano[4,3-c]pyridin-6-yl)tridecan-1-amine.

Molecular Properties

Compound NameN-methyl-3-(3,5,7,8-tetrahydrothiopyrano[4,3-c]pyridin-6-yl)tridecan-1-amine
PubChem CID143122361
Molecular FormulaC22H40N2S
Molecular Weight364.64 g/mol
Exact Mass364.29
IUPAC NameN-methyl-3-(3,5,7,8-tetrahydrothiopyrano[4,3-c]pyridin-6-yl)tridecan-1-amine
SMILESCCCCCCCCCCC(CCNC)N1CCC2=CSCC=C2C1
InChIInChI=1S/C22H40N2S/c1-3-4-5-6-7-8-9-10-11-22(12-15-23-2)24-16-13-21-19-25-17-14-20(21)18-24/h14,19,22-23H,3-13,15-18H2,1-2H3
InChIKeyZQMOSVUGXURVER-UHFFFAOYSA-N
XLogP5.76
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.64
LogP ≤ 55.76
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 N-methyl-3-(3,5,7,8-tetrahydrothiopyrano[4,3-c]pyridin-6-yl)tridecan-1-amine?
The IUPAC name of N-methyl-3-(3,5,7,8-tetrahydrothiopyrano[4,3-c]pyridin-6-yl)tridecan-1-amine (CID 143122361) is N-methyl-3-(3,5,7,8-tetrahydrothiopyrano[4,3-c]pyridin-6-yl)tridecan-1-amine.
What is the SMILES notation for N-methyl-3-(3,5,7,8-tetrahydrothiopyrano[4,3-c]pyridin-6-yl)tridecan-1-amine?
The canonical SMILES for N-methyl-3-(3,5,7,8-tetrahydrothiopyrano[4,3-c]pyridin-6-yl)tridecan-1-amine is CCCCCCCCCCC(CCNC)N1CCC2=CSCC=C2C1.
What is the InChIKey of N-methyl-3-(3,5,7,8-tetrahydrothiopyrano[4,3-c]pyridin-6-yl)tridecan-1-amine?
The InChIKey is ZQMOSVUGXURVER-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H40N2S/c1-3-4-5-6-7-8-9-10-11-22(12-15-23-2)24-16-13-21-19-25-17-14-20(21)18-24/h14,19,22-23H,3-13,15-18H2,1-2H3.
What are the key properties of N-methyl-3-(3,5,7,8-tetrahydrothiopyrano[4,3-c]pyridin-6-yl)tridecan-1-amine?
N-methyl-3-(3,5,7,8-tetrahydrothiopyrano[4,3-c]pyridin-6-yl)tridecan-1-amine has a molecular weight of 364.64 g/mol, XLogP of 5.76, 13 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-3-(3,5,7,8-tetrahydrothiopyrano[4,3-c]pyridin-6-yl)tridecan-1-amine is sourced from PubChem (CID 143122361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).