6-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-1-(1,3-dithian-2-yl)-1-phenylhex-4-yn-1-ol

C27H35NO3S2 — CID 14652371

IUPAC6-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-1-(1,3-dithian-2-yl)-1-phenylhex-4-yn-1-ol
SMILESCOc1ccc(CCN(C)CC#CCCC(O)(c2ccccc2)C2SCCCS2)cc1OC
InChIInChI=1S/C27H35NO3S2/c1-28(18-15-22-13-14-24(30-2)25(21-22)31-3)17-9-5-8-16-27(29,23-11-6-4-7-12-23)26-32-19-10-20-33-26/h4,6-7,11-14,21,26,29H,8,10,15-20H2,1-3H3
InChIKeyLBMXYOVJGOCDTD-UHFFFAOYSA-N
MW485.72 g/mol
LogP5.05
Rot. Bonds10

About 6-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-1-(1,3-dithian-2-yl)-1-phenylhex-4-yn-1-ol

6-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-1-(1,3-dithian-2-yl)-1-phenylhex-4-yn-1-ol (PubChem CID 14652371) has the molecular formula C27H35NO3S2 and a molecular weight of 485.72 g/mol. Its IUPAC name is 6-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-1-(1,3-dithian-2-yl)-1-phenylhex-4-yn-1-ol.

Molecular Properties

Compound Name6-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-1-(1,3-dithian-2-yl)-1-phenylhex-4-yn-1-ol
PubChem CID14652371
Molecular FormulaC27H35NO3S2
Molecular Weight485.72 g/mol
Exact Mass485.21
IUPAC Name6-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-1-(1,3-dithian-2-yl)-1-phenylhex-4-yn-1-ol
SMILESCOc1ccc(CCN(C)CC#CCCC(O)(c2ccccc2)C2SCCCS2)cc1OC
InChIInChI=1S/C27H35NO3S2/c1-28(18-15-22-13-14-24(30-2)25(21-22)31-3)17-9-5-8-16-27(29,23-11-6-4-7-12-23)26-32-19-10-20-33-26/h4,6-7,11-14,21,26,29H,8,10,15-20H2,1-3H3
InChIKeyLBMXYOVJGOCDTD-UHFFFAOYSA-N
XLogP5.05
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.72
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-1-(1,3-dithian-2-yl)-1-phenylhex-4-yn-1-ol?
The IUPAC name of 6-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-1-(1,3-dithian-2-yl)-1-phenylhex-4-yn-1-ol (CID 14652371) is 6-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-1-(1,3-dithian-2-yl)-1-phenylhex-4-yn-1-ol.
What is the SMILES notation for 6-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-1-(1,3-dithian-2-yl)-1-phenylhex-4-yn-1-ol?
The canonical SMILES for 6-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-1-(1,3-dithian-2-yl)-1-phenylhex-4-yn-1-ol is COc1ccc(CCN(C)CC#CCCC(O)(c2ccccc2)C2SCCCS2)cc1OC.
What is the InChIKey of 6-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-1-(1,3-dithian-2-yl)-1-phenylhex-4-yn-1-ol?
The InChIKey is LBMXYOVJGOCDTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35NO3S2/c1-28(18-15-22-13-14-24(30-2)25(21-22)31-3)17-9-5-8-16-27(29,23-11-6-4-7-12-23)26-32-19-10-20-33-26/h4,6-7,11-14,21,26,29H,8,10,15-20H2,1-3H3.
What are the key properties of 6-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-1-(1,3-dithian-2-yl)-1-phenylhex-4-yn-1-ol?
6-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-1-(1,3-dithian-2-yl)-1-phenylhex-4-yn-1-ol has a molecular weight of 485.72 g/mol, XLogP of 5.05, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-1-(1,3-dithian-2-yl)-1-phenylhex-4-yn-1-ol is sourced from PubChem (CID 14652371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).