N,N-dimethyl-2-[(17-methyl-3,13-dithiatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),4,7,9,11,15,17-octaen-4-yl)methoxy]ethanamine

C22H23NOS2 — CID 22478336

IUPACN,N-dimethyl-2-[(17-methyl-3,13-dithiatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),4,7,9,11,15,17-octaen-4-yl)methoxy]ethanamine
SMILESCc1ccc2c(c1)-c1sc(COCCN(C)C)cc1-c1ccccc1S2
InChIInChI=1S/C22H23NOS2/c1-15-8-9-21-19(12-15)22-18(17-6-4-5-7-20(17)26-21)13-16(25-22)14-24-11-10-23(2)3/h4-9,12-13H,10-11,14H2,1-3H3
InChIKeyZHXHKSSWMAZRHU-UHFFFAOYSA-N
MW381.57 g/mol
LogP5.93
Rot. Bonds5

About N,N-dimethyl-2-[(17-methyl-3,13-dithiatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),4,7,9,11,15,17-octaen-4-yl)methoxy]ethanamine

N,N-dimethyl-2-[(17-methyl-3,13-dithiatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),4,7,9,11,15,17-octaen-4-yl)methoxy]ethanamine (PubChem CID 22478336) has the molecular formula C22H23NOS2 and a molecular weight of 381.57 g/mol. Its IUPAC name is N,N-dimethyl-2-[(17-methyl-3,13-dithiatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),4,7,9,11,15,17-octaen-4-yl)methoxy]ethanamine.

Molecular Properties

Compound NameN,N-dimethyl-2-[(17-methyl-3,13-dithiatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),4,7,9,11,15,17-octaen-4-yl)methoxy]ethanamine
PubChem CID22478336
Molecular FormulaC22H23NOS2
Molecular Weight381.57 g/mol
Exact Mass381.12
IUPAC NameN,N-dimethyl-2-[(17-methyl-3,13-dithiatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),4,7,9,11,15,17-octaen-4-yl)methoxy]ethanamine
SMILESCc1ccc2c(c1)-c1sc(COCCN(C)C)cc1-c1ccccc1S2
InChIInChI=1S/C22H23NOS2/c1-15-8-9-21-19(12-15)22-18(17-6-4-5-7-20(17)26-21)13-16(25-22)14-24-11-10-23(2)3/h4-9,12-13H,10-11,14H2,1-3H3
InChIKeyZHXHKSSWMAZRHU-UHFFFAOYSA-N
XLogP5.93
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.57
LogP ≤ 55.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N,N-dimethyl-2-[(17-methyl-3,13-dithiatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),4,7,9,11,15,17-octaen-4-yl)methoxy]ethanamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-2-[(17-methyl-3,13-dithiatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),4,7,9,11,15,17-octaen-4-yl)methoxy]ethanamine?
The IUPAC name of N,N-dimethyl-2-[(17-methyl-3,13-dithiatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),4,7,9,11,15,17-octaen-4-yl)methoxy]ethanamine (CID 22478336) is N,N-dimethyl-2-[(17-methyl-3,13-dithiatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),4,7,9,11,15,17-octaen-4-yl)methoxy]ethanamine.
What is the SMILES notation for N,N-dimethyl-2-[(17-methyl-3,13-dithiatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),4,7,9,11,15,17-octaen-4-yl)methoxy]ethanamine?
The canonical SMILES for N,N-dimethyl-2-[(17-methyl-3,13-dithiatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),4,7,9,11,15,17-octaen-4-yl)methoxy]ethanamine is Cc1ccc2c(c1)-c1sc(COCCN(C)C)cc1-c1ccccc1S2.
What is the InChIKey of N,N-dimethyl-2-[(17-methyl-3,13-dithiatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),4,7,9,11,15,17-octaen-4-yl)methoxy]ethanamine?
The InChIKey is ZHXHKSSWMAZRHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23NOS2/c1-15-8-9-21-19(12-15)22-18(17-6-4-5-7-20(17)26-21)13-16(25-22)14-24-11-10-23(2)3/h4-9,12-13H,10-11,14H2,1-3H3.
What are the key properties of N,N-dimethyl-2-[(17-methyl-3,13-dithiatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),4,7,9,11,15,17-octaen-4-yl)methoxy]ethanamine?
N,N-dimethyl-2-[(17-methyl-3,13-dithiatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),4,7,9,11,15,17-octaen-4-yl)methoxy]ethanamine has a molecular weight of 381.57 g/mol, XLogP of 5.93, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-2-[(17-methyl-3,13-dithiatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),4,7,9,11,15,17-octaen-4-yl)methoxy]ethanamine is sourced from PubChem (CID 22478336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).