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

C22H23NOS — CID 22478353

IUPACN,N-dimethyl-2-(3-thiatetracyclo[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)-c1ccccc1Cc1ccccc1-2
InChIInChI=1S/C22H23NOS/c1-23(2)11-12-24-15-18-14-21-19-9-5-3-7-16(19)13-17-8-4-6-10-20(17)22(21)25-18/h3-10,14H,11-13,15H2,1-2H3
InChIKeyUOEAQMLABYETMB-UHFFFAOYSA-N
MW349.50 g/mol
LogP5.06
Rot. Bonds5

About N,N-dimethyl-2-(3-thiatetracyclo[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-thiatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7,9,11,14,16-octaen-4-ylmethoxy)ethanamine (PubChem CID 22478353) has the molecular formula C22H23NOS and a molecular weight of 349.50 g/mol. Its IUPAC name is N,N-dimethyl-2-(3-thiatetracyclo[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-thiatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7,9,11,14,16-octaen-4-ylmethoxy)ethanamine
PubChem CID22478353
Molecular FormulaC22H23NOS
Molecular Weight349.50 g/mol
Exact Mass349.15
IUPAC NameN,N-dimethyl-2-(3-thiatetracyclo[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)-c1ccccc1Cc1ccccc1-2
InChIInChI=1S/C22H23NOS/c1-23(2)11-12-24-15-18-14-21-19-9-5-3-7-16(19)13-17-8-4-6-10-20(17)22(21)25-18/h3-10,14H,11-13,15H2,1-2H3
InChIKeyUOEAQMLABYETMB-UHFFFAOYSA-N
XLogP5.06
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500349.50
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N,N-dimethyl-2-(3-thiatetracyclo[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-thiatetracyclo[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-thiatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7,9,11,14,16-octaen-4-ylmethoxy)ethanamine (CID 22478353) is N,N-dimethyl-2-(3-thiatetracyclo[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-thiatetracyclo[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-thiatetracyclo[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)-c1ccccc1Cc1ccccc1-2.
What is the InChIKey of N,N-dimethyl-2-(3-thiatetracyclo[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 UOEAQMLABYETMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23NOS/c1-23(2)11-12-24-15-18-14-21-19-9-5-3-7-16(19)13-17-8-4-6-10-20(17)22(21)25-18/h3-10,14H,11-13,15H2,1-2H3.
What are the key properties of N,N-dimethyl-2-(3-thiatetracyclo[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-thiatetracyclo[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 349.50 g/mol, XLogP of 5.06, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-2-(3-thiatetracyclo[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 22478353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).