3-[(16,17-dichloro-3,13-dithiatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7,9,11,14,16-octaen-4-yl)methoxy]-N,N-dimethylpropan-1-amine;hydrochloride

C22H22Cl3NOS2 — CID 10277892

IUPAC3-[(16,17-dichloro-3,13-dithiatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7,9,11,14,16-octaen-4-yl)methoxy]-N,N-dimethylpropan-1-amine;hydrochloride
SMILESCN(C)CCCOCc1cc2c(s1)-c1cc(Cl)c(Cl)cc1Sc1ccccc1-2.Cl
InChIInChI=1S/C22H21Cl2NOS2.ClH/c1-25(2)8-5-9-26-13-14-10-16-15-6-3-4-7-20(15)28-21-12-19(24)18(23)11-17(21)22(16)27-14;/h3-4,6-7,10-12H,5,8-9,13H2,1-2H3;1H
InChIKeySSBSRYUWTGXPCG-UHFFFAOYSA-N
MW486.92 g/mol
LogP7.74
Rot. Bonds6

About 3-[(16,17-dichloro-3,13-dithiatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7,9,11,14,16-octaen-4-yl)methoxy]-N,N-dimethylpropan-1-amine;hydrochloride

3-[(16,17-dichloro-3,13-dithiatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7,9,11,14,16-octaen-4-yl)methoxy]-N,N-dimethylpropan-1-amine;hydrochloride (PubChem CID 10277892) has the molecular formula C22H22Cl3NOS2 and a molecular weight of 486.92 g/mol. Its IUPAC name is 3-[(16,17-dichloro-3,13-dithiatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7,9,11,14,16-octaen-4-yl)methoxy]-N,N-dimethylpropan-1-amine;hydrochloride.

Molecular Properties

Compound Name3-[(16,17-dichloro-3,13-dithiatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7,9,11,14,16-octaen-4-yl)methoxy]-N,N-dimethylpropan-1-amine;hydrochloride
PubChem CID10277892
Molecular FormulaC22H22Cl3NOS2
Molecular Weight486.92 g/mol
Exact Mass485.02
IUPAC Name3-[(16,17-dichloro-3,13-dithiatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7,9,11,14,16-octaen-4-yl)methoxy]-N,N-dimethylpropan-1-amine;hydrochloride
SMILESCN(C)CCCOCc1cc2c(s1)-c1cc(Cl)c(Cl)cc1Sc1ccccc1-2.Cl
InChIInChI=1S/C22H21Cl2NOS2.ClH/c1-25(2)8-5-9-26-13-14-10-16-15-6-3-4-7-20(15)28-21-12-19(24)18(23)11-17(21)22(16)27-14;/h3-4,6-7,10-12H,5,8-9,13H2,1-2H3;1H
InChIKeySSBSRYUWTGXPCG-UHFFFAOYSA-N
XLogP7.74
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.92
LogP ≤ 57.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[(16,17-dichloro-3,13-dithiatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7,9,11,14,16-octaen-4-yl)methoxy]-N,N-dimethylpropan-1-amine;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(16,17-dichloro-3,13-dithiatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7,9,11,14,16-octaen-4-yl)methoxy]-N,N-dimethylpropan-1-amine;hydrochloride?
The IUPAC name of 3-[(16,17-dichloro-3,13-dithiatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7,9,11,14,16-octaen-4-yl)methoxy]-N,N-dimethylpropan-1-amine;hydrochloride (CID 10277892) is 3-[(16,17-dichloro-3,13-dithiatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7,9,11,14,16-octaen-4-yl)methoxy]-N,N-dimethylpropan-1-amine;hydrochloride.
What is the SMILES notation for 3-[(16,17-dichloro-3,13-dithiatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7,9,11,14,16-octaen-4-yl)methoxy]-N,N-dimethylpropan-1-amine;hydrochloride?
The canonical SMILES for 3-[(16,17-dichloro-3,13-dithiatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7,9,11,14,16-octaen-4-yl)methoxy]-N,N-dimethylpropan-1-amine;hydrochloride is CN(C)CCCOCc1cc2c(s1)-c1cc(Cl)c(Cl)cc1Sc1ccccc1-2.Cl.
What is the InChIKey of 3-[(16,17-dichloro-3,13-dithiatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7,9,11,14,16-octaen-4-yl)methoxy]-N,N-dimethylpropan-1-amine;hydrochloride?
The InChIKey is SSBSRYUWTGXPCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21Cl2NOS2.ClH/c1-25(2)8-5-9-26-13-14-10-16-15-6-3-4-7-20(15)28-21-12-19(24)18(23)11-17(21)22(16)27-14;/h3-4,6-7,10-12H,5,8-9,13H2,1-2H3;1H.
What are the key properties of 3-[(16,17-dichloro-3,13-dithiatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7,9,11,14,16-octaen-4-yl)methoxy]-N,N-dimethylpropan-1-amine;hydrochloride?
3-[(16,17-dichloro-3,13-dithiatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7,9,11,14,16-octaen-4-yl)methoxy]-N,N-dimethylpropan-1-amine;hydrochloride has a molecular weight of 486.92 g/mol, XLogP of 7.74, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(16,17-dichloro-3,13-dithiatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7,9,11,14,16-octaen-4-yl)methoxy]-N,N-dimethylpropan-1-amine;hydrochloride is sourced from PubChem (CID 10277892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).