N,N-dimethyl-1-(5-oxa-10-thiatetracyclo[11.4.0.02,6.07,11]heptadeca-1(17),2(6),7(11),8,13,15-hexaen-4-yl)methanamine

C18H19NOS — CID 58081442

IUPACN,N-dimethyl-1-(5-oxa-10-thiatetracyclo[11.4.0.02,6.07,11]heptadeca-1(17),2(6),7(11),8,13,15-hexaen-4-yl)methanamine
SMILESCN(C)CC1CC2=C(O1)c1ccsc1Cc1ccccc12
InChIInChI=1S/C18H19NOS/c1-19(2)11-13-10-16-14-6-4-3-5-12(14)9-17-15(7-8-21-17)18(16)20-13/h3-8,13H,9-11H2,1-2H3
InChIKeyORLXIRZXGMXFPU-UHFFFAOYSA-N
MW297.42 g/mol
LogP3.87
Rot. Bonds2

About N,N-dimethyl-1-(5-oxa-10-thiatetracyclo[11.4.0.02,6.07,11]heptadeca-1(17),2(6),7(11),8,13,15-hexaen-4-yl)methanamine

N,N-dimethyl-1-(5-oxa-10-thiatetracyclo[11.4.0.02,6.07,11]heptadeca-1(17),2(6),7(11),8,13,15-hexaen-4-yl)methanamine (PubChem CID 58081442) has the molecular formula C18H19NOS and a molecular weight of 297.42 g/mol. Its IUPAC name is N,N-dimethyl-1-(5-oxa-10-thiatetracyclo[11.4.0.02,6.07,11]heptadeca-1(17),2(6),7(11),8,13,15-hexaen-4-yl)methanamine.

Molecular Properties

Compound NameN,N-dimethyl-1-(5-oxa-10-thiatetracyclo[11.4.0.02,6.07,11]heptadeca-1(17),2(6),7(11),8,13,15-hexaen-4-yl)methanamine
PubChem CID58081442
Molecular FormulaC18H19NOS
Molecular Weight297.42 g/mol
Exact Mass297.12
IUPAC NameN,N-dimethyl-1-(5-oxa-10-thiatetracyclo[11.4.0.02,6.07,11]heptadeca-1(17),2(6),7(11),8,13,15-hexaen-4-yl)methanamine
SMILESCN(C)CC1CC2=C(O1)c1ccsc1Cc1ccccc12
InChIInChI=1S/C18H19NOS/c1-19(2)11-13-10-16-14-6-4-3-5-12(14)9-17-15(7-8-21-17)18(16)20-13/h3-8,13H,9-11H2,1-2H3
InChIKeyORLXIRZXGMXFPU-UHFFFAOYSA-N
XLogP3.87
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.42
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze N,N-dimethyl-1-(5-oxa-10-thiatetracyclo[11.4.0.02,6.07,11]heptadeca-1(17),2(6),7(11),8,13,15-hexaen-4-yl)methanamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-1-(5-oxa-10-thiatetracyclo[11.4.0.02,6.07,11]heptadeca-1(17),2(6),7(11),8,13,15-hexaen-4-yl)methanamine?
The IUPAC name of N,N-dimethyl-1-(5-oxa-10-thiatetracyclo[11.4.0.02,6.07,11]heptadeca-1(17),2(6),7(11),8,13,15-hexaen-4-yl)methanamine (CID 58081442) is N,N-dimethyl-1-(5-oxa-10-thiatetracyclo[11.4.0.02,6.07,11]heptadeca-1(17),2(6),7(11),8,13,15-hexaen-4-yl)methanamine.
What is the SMILES notation for N,N-dimethyl-1-(5-oxa-10-thiatetracyclo[11.4.0.02,6.07,11]heptadeca-1(17),2(6),7(11),8,13,15-hexaen-4-yl)methanamine?
The canonical SMILES for N,N-dimethyl-1-(5-oxa-10-thiatetracyclo[11.4.0.02,6.07,11]heptadeca-1(17),2(6),7(11),8,13,15-hexaen-4-yl)methanamine is CN(C)CC1CC2=C(O1)c1ccsc1Cc1ccccc12.
What is the InChIKey of N,N-dimethyl-1-(5-oxa-10-thiatetracyclo[11.4.0.02,6.07,11]heptadeca-1(17),2(6),7(11),8,13,15-hexaen-4-yl)methanamine?
The InChIKey is ORLXIRZXGMXFPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NOS/c1-19(2)11-13-10-16-14-6-4-3-5-12(14)9-17-15(7-8-21-17)18(16)20-13/h3-8,13H,9-11H2,1-2H3.
What are the key properties of N,N-dimethyl-1-(5-oxa-10-thiatetracyclo[11.4.0.02,6.07,11]heptadeca-1(17),2(6),7(11),8,13,15-hexaen-4-yl)methanamine?
N,N-dimethyl-1-(5-oxa-10-thiatetracyclo[11.4.0.02,6.07,11]heptadeca-1(17),2(6),7(11),8,13,15-hexaen-4-yl)methanamine has a molecular weight of 297.42 g/mol, XLogP of 3.87, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-1-(5-oxa-10-thiatetracyclo[11.4.0.02,6.07,11]heptadeca-1(17),2(6),7(11),8,13,15-hexaen-4-yl)methanamine is sourced from PubChem (CID 58081442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).