N,N-dimethyl-2-(3-thia-13-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7,9,11,14,16-octaen-4-ylmethoxy)ethanamine

C21H22N2OS — CID 22478343

IUPACN,N-dimethyl-2-(3-thia-13-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7,9,11,14,16-octaen-4-ylmethoxy)ethanamine
SMILESCN(C)CCOCc1cc2c(s1)-c1ccccc1Nc1ccccc1-2
InChIInChI=1S/C21H22N2OS/c1-23(2)11-12-24-14-15-13-18-16-7-3-5-9-19(16)22-20-10-6-4-8-17(20)21(18)25-15/h3-10,13,22H,11-12,14H2,1-2H3
InChIKeyJBDIYIYYUSGDIJ-UHFFFAOYSA-N
MW350.49 g/mol
LogP5.22
Rot. Bonds5

About N,N-dimethyl-2-(3-thia-13-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7,9,11,14,16-octaen-4-ylmethoxy)ethanamine

N,N-dimethyl-2-(3-thia-13-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7,9,11,14,16-octaen-4-ylmethoxy)ethanamine (PubChem CID 22478343) has the molecular formula C21H22N2OS and a molecular weight of 350.49 g/mol. Its IUPAC name is N,N-dimethyl-2-(3-thia-13-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7,9,11,14,16-octaen-4-ylmethoxy)ethanamine.

Molecular Properties

Compound NameN,N-dimethyl-2-(3-thia-13-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7,9,11,14,16-octaen-4-ylmethoxy)ethanamine
PubChem CID22478343
Molecular FormulaC21H22N2OS
Molecular Weight350.49 g/mol
Exact Mass350.15
IUPAC NameN,N-dimethyl-2-(3-thia-13-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7,9,11,14,16-octaen-4-ylmethoxy)ethanamine
SMILESCN(C)CCOCc1cc2c(s1)-c1ccccc1Nc1ccccc1-2
InChIInChI=1S/C21H22N2OS/c1-23(2)11-12-24-14-15-13-18-16-7-3-5-9-19(16)22-20-10-6-4-8-17(20)21(18)25-15/h3-10,13,22H,11-12,14H2,1-2H3
InChIKeyJBDIYIYYUSGDIJ-UHFFFAOYSA-N
XLogP5.22
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.49
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N,N-dimethyl-2-(3-thia-13-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7,9,11,14,16-octaen-4-ylmethoxy)ethanamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-2-(3-thia-13-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7,9,11,14,16-octaen-4-ylmethoxy)ethanamine?
The IUPAC name of N,N-dimethyl-2-(3-thia-13-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7,9,11,14,16-octaen-4-ylmethoxy)ethanamine (CID 22478343) is N,N-dimethyl-2-(3-thia-13-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7,9,11,14,16-octaen-4-ylmethoxy)ethanamine.
What is the SMILES notation for N,N-dimethyl-2-(3-thia-13-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7,9,11,14,16-octaen-4-ylmethoxy)ethanamine?
The canonical SMILES for N,N-dimethyl-2-(3-thia-13-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7,9,11,14,16-octaen-4-ylmethoxy)ethanamine is CN(C)CCOCc1cc2c(s1)-c1ccccc1Nc1ccccc1-2.
What is the InChIKey of N,N-dimethyl-2-(3-thia-13-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7,9,11,14,16-octaen-4-ylmethoxy)ethanamine?
The InChIKey is JBDIYIYYUSGDIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2OS/c1-23(2)11-12-24-14-15-13-18-16-7-3-5-9-19(16)22-20-10-6-4-8-17(20)21(18)25-15/h3-10,13,22H,11-12,14H2,1-2H3.
What are the key properties of N,N-dimethyl-2-(3-thia-13-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7,9,11,14,16-octaen-4-ylmethoxy)ethanamine?
N,N-dimethyl-2-(3-thia-13-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7,9,11,14,16-octaen-4-ylmethoxy)ethanamine has a molecular weight of 350.49 g/mol, XLogP of 5.22, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-2-(3-thia-13-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7,9,11,14,16-octaen-4-ylmethoxy)ethanamine is sourced from PubChem (CID 22478343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).