3-[(15,17-dimethyl-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

C24H28ClNOS2 — CID 10160825

IUPAC3-[(15,17-dimethyl-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
SMILESCc1cc(C)c2c(c1)-c1sc(COCCCN(C)C)cc1-c1ccccc1S2.Cl
InChIInChI=1S/C24H27NOS2.ClH/c1-16-12-17(2)23-21(13-16)24-20(19-8-5-6-9-22(19)28-23)14-18(27-24)15-26-11-7-10-25(3)4;/h5-6,8-9,12-14H,7,10-11,15H2,1-4H3;1H
InChIKeyMJWIOSFQVSLWCV-UHFFFAOYSA-N
MW446.08 g/mol
LogP7.05
Rot. Bonds6

About 3-[(15,17-dimethyl-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-[(15,17-dimethyl-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 10160825) has the molecular formula C24H28ClNOS2 and a molecular weight of 446.08 g/mol. Its IUPAC name is 3-[(15,17-dimethyl-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-[(15,17-dimethyl-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 CID10160825
Molecular FormulaC24H28ClNOS2
Molecular Weight446.08 g/mol
Exact Mass445.13
IUPAC Name3-[(15,17-dimethyl-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
SMILESCc1cc(C)c2c(c1)-c1sc(COCCCN(C)C)cc1-c1ccccc1S2.Cl
InChIInChI=1S/C24H27NOS2.ClH/c1-16-12-17(2)23-21(13-16)24-20(19-8-5-6-9-22(19)28-23)14-18(27-24)15-26-11-7-10-25(3)4;/h5-6,8-9,12-14H,7,10-11,15H2,1-4H3;1H
InChIKeyMJWIOSFQVSLWCV-UHFFFAOYSA-N
XLogP7.05
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.08
LogP ≤ 57.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[(15,17-dimethyl-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-[(15,17-dimethyl-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-[(15,17-dimethyl-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 10160825) is 3-[(15,17-dimethyl-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-[(15,17-dimethyl-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-[(15,17-dimethyl-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 Cc1cc(C)c2c(c1)-c1sc(COCCCN(C)C)cc1-c1ccccc1S2.Cl.
What is the InChIKey of 3-[(15,17-dimethyl-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 MJWIOSFQVSLWCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27NOS2.ClH/c1-16-12-17(2)23-21(13-16)24-20(19-8-5-6-9-22(19)28-23)14-18(27-24)15-26-11-7-10-25(3)4;/h5-6,8-9,12-14H,7,10-11,15H2,1-4H3;1H.
What are the key properties of 3-[(15,17-dimethyl-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-[(15,17-dimethyl-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 446.08 g/mol, XLogP of 7.05, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(15,17-dimethyl-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 10160825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).