3-(3,13-dithiatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7,9,11,14,16-octaen-4-ylmethoxy)-N,N-dimethylpropan-1-amine;hydrochloride

C22H24ClNOS2 — CID 10158964

IUPAC3-(3,13-dithiatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7,9,11,14,16-octaen-4-ylmethoxy)-N,N-dimethylpropan-1-amine;hydrochloride
SMILESCN(C)CCCOCc1cc2c(s1)-c1ccccc1Sc1ccccc1-2.Cl
InChIInChI=1S/C22H23NOS2.ClH/c1-23(2)12-7-13-24-15-16-14-19-17-8-3-5-10-20(17)26-21-11-6-4-9-18(21)22(19)25-16;/h3-6,8-11,14H,7,12-13,15H2,1-2H3;1H
InChIKeyVMIFYGCUSBPXNQ-UHFFFAOYSA-N
MW418.03 g/mol
LogP6.44
Rot. Bonds6

About 3-(3,13-dithiatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7,9,11,14,16-octaen-4-ylmethoxy)-N,N-dimethylpropan-1-amine;hydrochloride

3-(3,13-dithiatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7,9,11,14,16-octaen-4-ylmethoxy)-N,N-dimethylpropan-1-amine;hydrochloride (PubChem CID 10158964) has the molecular formula C22H24ClNOS2 and a molecular weight of 418.03 g/mol. Its IUPAC name is 3-(3,13-dithiatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7,9,11,14,16-octaen-4-ylmethoxy)-N,N-dimethylpropan-1-amine;hydrochloride.

Molecular Properties

Compound Name3-(3,13-dithiatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7,9,11,14,16-octaen-4-ylmethoxy)-N,N-dimethylpropan-1-amine;hydrochloride
PubChem CID10158964
Molecular FormulaC22H24ClNOS2
Molecular Weight418.03 g/mol
Exact Mass417.10
IUPAC Name3-(3,13-dithiatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7,9,11,14,16-octaen-4-ylmethoxy)-N,N-dimethylpropan-1-amine;hydrochloride
SMILESCN(C)CCCOCc1cc2c(s1)-c1ccccc1Sc1ccccc1-2.Cl
InChIInChI=1S/C22H23NOS2.ClH/c1-23(2)12-7-13-24-15-16-14-19-17-8-3-5-10-20(17)26-21-11-6-4-9-18(21)22(19)25-16;/h3-6,8-11,14H,7,12-13,15H2,1-2H3;1H
InChIKeyVMIFYGCUSBPXNQ-UHFFFAOYSA-N
XLogP6.44
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.03
LogP ≤ 56.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-(3,13-dithiatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7,9,11,14,16-octaen-4-ylmethoxy)-N,N-dimethylpropan-1-amine;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(3,13-dithiatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7,9,11,14,16-octaen-4-ylmethoxy)-N,N-dimethylpropan-1-amine;hydrochloride?
The IUPAC name of 3-(3,13-dithiatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7,9,11,14,16-octaen-4-ylmethoxy)-N,N-dimethylpropan-1-amine;hydrochloride (CID 10158964) is 3-(3,13-dithiatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7,9,11,14,16-octaen-4-ylmethoxy)-N,N-dimethylpropan-1-amine;hydrochloride.
What is the SMILES notation for 3-(3,13-dithiatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7,9,11,14,16-octaen-4-ylmethoxy)-N,N-dimethylpropan-1-amine;hydrochloride?
The canonical SMILES for 3-(3,13-dithiatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7,9,11,14,16-octaen-4-ylmethoxy)-N,N-dimethylpropan-1-amine;hydrochloride is CN(C)CCCOCc1cc2c(s1)-c1ccccc1Sc1ccccc1-2.Cl.
What is the InChIKey of 3-(3,13-dithiatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7,9,11,14,16-octaen-4-ylmethoxy)-N,N-dimethylpropan-1-amine;hydrochloride?
The InChIKey is VMIFYGCUSBPXNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23NOS2.ClH/c1-23(2)12-7-13-24-15-16-14-19-17-8-3-5-10-20(17)26-21-11-6-4-9-18(21)22(19)25-16;/h3-6,8-11,14H,7,12-13,15H2,1-2H3;1H.
What are the key properties of 3-(3,13-dithiatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7,9,11,14,16-octaen-4-ylmethoxy)-N,N-dimethylpropan-1-amine;hydrochloride?
3-(3,13-dithiatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7,9,11,14,16-octaen-4-ylmethoxy)-N,N-dimethylpropan-1-amine;hydrochloride has a molecular weight of 418.03 g/mol, XLogP of 6.44, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,13-dithiatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7,9,11,14,16-octaen-4-ylmethoxy)-N,N-dimethylpropan-1-amine;hydrochloride is sourced from PubChem (CID 10158964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).