N-[2-(3,4-dimethoxyphenyl)ethyl]-5-[2-(3,4-dimethoxyphenyl)-1,1,3,3-tetraoxo-1,3-dithian-2-yl]-N-methylpentan-1-amine

C28H41NO8S2 — CID 88806730

IUPACN-[2-(3,4-dimethoxyphenyl)ethyl]-5-[2-(3,4-dimethoxyphenyl)-1,1,3,3-tetraoxo-1,3-dithian-2-yl]-N-methylpentan-1-amine
SMILESCOc1ccc(CCN(C)CCCCCC2(c3ccc(OC)c(OC)c3)S(=O)(=O)CCCS2(=O)=O)cc1OC
InChIInChI=1S/C28H41NO8S2/c1-29(17-14-22-10-12-24(34-2)26(20-22)36-4)16-8-6-7-15-28(38(30,31)18-9-19-39(28,32)33)23-11-13-25(35-3)27(21-23)37-5/h10-13,20-21H,6-9,14-19H2,1-5H3
InChIKeyQDRUSAJQACXJRH-UHFFFAOYSA-N
MW583.77 g/mol
LogP3.84
Rot. Bonds14

About N-[2-(3,4-dimethoxyphenyl)ethyl]-5-[2-(3,4-dimethoxyphenyl)-1,1,3,3-tetraoxo-1,3-dithian-2-yl]-N-methylpentan-1-amine

N-[2-(3,4-dimethoxyphenyl)ethyl]-5-[2-(3,4-dimethoxyphenyl)-1,1,3,3-tetraoxo-1,3-dithian-2-yl]-N-methylpentan-1-amine (PubChem CID 88806730) has the molecular formula C28H41NO8S2 and a molecular weight of 583.77 g/mol. Its IUPAC name is N-[2-(3,4-dimethoxyphenyl)ethyl]-5-[2-(3,4-dimethoxyphenyl)-1,1,3,3-tetraoxo-1,3-dithian-2-yl]-N-methylpentan-1-amine.

Molecular Properties

Compound NameN-[2-(3,4-dimethoxyphenyl)ethyl]-5-[2-(3,4-dimethoxyphenyl)-1,1,3,3-tetraoxo-1,3-dithian-2-yl]-N-methylpentan-1-amine
PubChem CID88806730
Molecular FormulaC28H41NO8S2
Molecular Weight583.77 g/mol
Exact Mass583.23
IUPAC NameN-[2-(3,4-dimethoxyphenyl)ethyl]-5-[2-(3,4-dimethoxyphenyl)-1,1,3,3-tetraoxo-1,3-dithian-2-yl]-N-methylpentan-1-amine
SMILESCOc1ccc(CCN(C)CCCCCC2(c3ccc(OC)c(OC)c3)S(=O)(=O)CCCS2(=O)=O)cc1OC
InChIInChI=1S/C28H41NO8S2/c1-29(17-14-22-10-12-24(34-2)26(20-22)36-4)16-8-6-7-15-28(38(30,31)18-9-19-39(28,32)33)23-11-13-25(35-3)27(21-23)37-5/h10-13,20-21H,6-9,14-19H2,1-5H3
InChIKeyQDRUSAJQACXJRH-UHFFFAOYSA-N
XLogP3.84
TPSA108.44 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500583.77
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-3-[2-(4-methylphenyl)-1,1,3,3-tetraoxo-1,3-dithian-2-yl]propan-1-amine
CID 88806920
3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,1,3,3-tetraoxo-1,3-dithian-2-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylpropan-1-amine
CID 88806816
N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-3-[2-(3-nitrophenyl)-1,1,3,3-tetraoxo-1,3-dithian-2-yl]propan-1-amine;hydrochloride
CID 88806286
3-[2-(3,4-dimethoxyphenyl)-1,3-dioxolan-2-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylpropan-1-amine
CID 59815173
3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propane-1-thiol
CID 115225219
N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[2-(4-fluorophenyl)-1,3-dithian-2-yl]-N-methylpropan-1-amine
CID 22758370
3-[3-[2-(3,4-dimethoxyphenyl)-1,1,3,3-tetraoxo-1,3-dithian-2-yl]propyl-methylamino]propyl 3-methyl-4-oxo-2-phenylchromene-8-carboxylate
CID 19382798
2-(3,4-dimethoxyphenyl)-N-ethyl-N-methylethanamine
CID 18789952
N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[2-(3-methoxyphenyl)-1,3-dithian-2-yl]-N-methylpropan-1-amine
CID 22758419
N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-N',N'-diphenylpropane-1,3-diamine
CID 54241094
N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylprop-2-en-1-amine
CID 172866554
N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[2-(2-methoxyphenyl)-1,3-dithian-2-yl]-N-methylpropan-1-amine;hydrochloride
CID 22758381

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-5-[2-(3,4-dimethoxyphenyl)-1,1,3,3-tetraoxo-1,3-dithian-2-yl]-N-methylpentan-1-amine?
The IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-5-[2-(3,4-dimethoxyphenyl)-1,1,3,3-tetraoxo-1,3-dithian-2-yl]-N-methylpentan-1-amine (CID 88806730) is N-[2-(3,4-dimethoxyphenyl)ethyl]-5-[2-(3,4-dimethoxyphenyl)-1,1,3,3-tetraoxo-1,3-dithian-2-yl]-N-methylpentan-1-amine.
What is the SMILES notation for N-[2-(3,4-dimethoxyphenyl)ethyl]-5-[2-(3,4-dimethoxyphenyl)-1,1,3,3-tetraoxo-1,3-dithian-2-yl]-N-methylpentan-1-amine?
The canonical SMILES for N-[2-(3,4-dimethoxyphenyl)ethyl]-5-[2-(3,4-dimethoxyphenyl)-1,1,3,3-tetraoxo-1,3-dithian-2-yl]-N-methylpentan-1-amine is COc1ccc(CCN(C)CCCCCC2(c3ccc(OC)c(OC)c3)S(=O)(=O)CCCS2(=O)=O)cc1OC.
What is the InChIKey of N-[2-(3,4-dimethoxyphenyl)ethyl]-5-[2-(3,4-dimethoxyphenyl)-1,1,3,3-tetraoxo-1,3-dithian-2-yl]-N-methylpentan-1-amine?
The InChIKey is QDRUSAJQACXJRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H41NO8S2/c1-29(17-14-22-10-12-24(34-2)26(20-22)36-4)16-8-6-7-15-28(38(30,31)18-9-19-39(28,32)33)23-11-13-25(35-3)27(21-23)37-5/h10-13,20-21H,6-9,14-19H2,1-5H3.
What are the key properties of N-[2-(3,4-dimethoxyphenyl)ethyl]-5-[2-(3,4-dimethoxyphenyl)-1,1,3,3-tetraoxo-1,3-dithian-2-yl]-N-methylpentan-1-amine?
N-[2-(3,4-dimethoxyphenyl)ethyl]-5-[2-(3,4-dimethoxyphenyl)-1,1,3,3-tetraoxo-1,3-dithian-2-yl]-N-methylpentan-1-amine has a molecular weight of 583.77 g/mol, XLogP of 3.84, 14 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dimethoxyphenyl)ethyl]-5-[2-(3,4-dimethoxyphenyl)-1,1,3,3-tetraoxo-1,3-dithian-2-yl]-N-methylpentan-1-amine is sourced from PubChem (CID 88806730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).