2-[(17-bromo-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]-N,N-dimethylethanamine;hydrochloride

C21H21BrClNOS2 — CID 10299617

IUPAC2-[(17-bromo-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]-N,N-dimethylethanamine;hydrochloride
SMILESCN(C)CCOCc1cc2c(s1)-c1cc(Br)ccc1Sc1ccccc1-2.Cl
InChIInChI=1S/C21H20BrNOS2.ClH/c1-23(2)9-10-24-13-15-12-17-16-5-3-4-6-19(16)26-20-8-7-14(22)11-18(20)21(17)25-15;/h3-8,11-12H,9-10,13H2,1-2H3;1H
InChIKeyBIIWZXUFHNODJC-UHFFFAOYSA-N
MW482.90 g/mol
LogP6.81
Rot. Bonds5

About 2-[(17-bromo-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]-N,N-dimethylethanamine;hydrochloride

2-[(17-bromo-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]-N,N-dimethylethanamine;hydrochloride (PubChem CID 10299617) has the molecular formula C21H21BrClNOS2 and a molecular weight of 482.90 g/mol. Its IUPAC name is 2-[(17-bromo-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]-N,N-dimethylethanamine;hydrochloride.

Molecular Properties

Compound Name2-[(17-bromo-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]-N,N-dimethylethanamine;hydrochloride
PubChem CID10299617
Molecular FormulaC21H21BrClNOS2
Molecular Weight482.90 g/mol
Exact Mass480.99
IUPAC Name2-[(17-bromo-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]-N,N-dimethylethanamine;hydrochloride
SMILESCN(C)CCOCc1cc2c(s1)-c1cc(Br)ccc1Sc1ccccc1-2.Cl
InChIInChI=1S/C21H20BrNOS2.ClH/c1-23(2)9-10-24-13-15-12-17-16-5-3-4-6-19(16)26-20-8-7-14(22)11-18(20)21(17)25-15;/h3-8,11-12H,9-10,13H2,1-2H3;1H
InChIKeyBIIWZXUFHNODJC-UHFFFAOYSA-N
XLogP6.81
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.90
LogP ≤ 56.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[(17-bromo-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]-N,N-dimethylethanamine;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(17-bromo-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]-N,N-dimethylethanamine;hydrochloride?
The IUPAC name of 2-[(17-bromo-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]-N,N-dimethylethanamine;hydrochloride (CID 10299617) is 2-[(17-bromo-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]-N,N-dimethylethanamine;hydrochloride.
What is the SMILES notation for 2-[(17-bromo-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]-N,N-dimethylethanamine;hydrochloride?
The canonical SMILES for 2-[(17-bromo-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]-N,N-dimethylethanamine;hydrochloride is CN(C)CCOCc1cc2c(s1)-c1cc(Br)ccc1Sc1ccccc1-2.Cl.
What is the InChIKey of 2-[(17-bromo-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]-N,N-dimethylethanamine;hydrochloride?
The InChIKey is BIIWZXUFHNODJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20BrNOS2.ClH/c1-23(2)9-10-24-13-15-12-17-16-5-3-4-6-19(16)26-20-8-7-14(22)11-18(20)21(17)25-15;/h3-8,11-12H,9-10,13H2,1-2H3;1H.
What are the key properties of 2-[(17-bromo-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]-N,N-dimethylethanamine;hydrochloride?
2-[(17-bromo-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]-N,N-dimethylethanamine;hydrochloride has a molecular weight of 482.90 g/mol, XLogP of 6.81, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(17-bromo-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]-N,N-dimethylethanamine;hydrochloride is sourced from PubChem (CID 10299617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).