N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[2-(3,4-dimethoxyphenyl)-1,1,3,3-tetraoxo-1,3-dithian-2-yl]-N-methylpropan-1-amine;hydrate;hydrochloride

C26H40ClNO9S2 — CID 23621171

IUPACN-[2-(3,4-dimethoxyphenyl)ethyl]-3-[2-(3,4-dimethoxyphenyl)-1,1,3,3-tetraoxo-1,3-dithian-2-yl]-N-methylpropan-1-amine;hydrate;hydrochloride
SMILESCOc1ccc(CCN(C)CCCC2(c3ccc(OC)c(OC)c3)S(=O)(=O)CCCS2(=O)=O)cc1OC.Cl.O
InChIInChI=1S/C26H37NO8S2.ClH.H2O/c1-27(15-12-20-8-10-22(32-2)24(18-20)34-4)14-6-13-26(36(28,29)16-7-17-37(26,30)31)21-9-11-23(33-3)25(19-21)35-5;;/h8-11,18-19H,6-7,12-17H2,1-5H3;1H;1H2
InChIKeyQRLOEYBBNMCMIM-UHFFFAOYSA-N
MW610.19 g/mol
LogP2.66
Rot. Bonds12

About N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[2-(3,4-dimethoxyphenyl)-1,1,3,3-tetraoxo-1,3-dithian-2-yl]-N-methylpropan-1-amine;hydrate;hydrochloride

N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[2-(3,4-dimethoxyphenyl)-1,1,3,3-tetraoxo-1,3-dithian-2-yl]-N-methylpropan-1-amine;hydrate;hydrochloride (PubChem CID 23621171) has the molecular formula C26H40ClNO9S2 and a molecular weight of 610.19 g/mol. Its IUPAC name is N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[2-(3,4-dimethoxyphenyl)-1,1,3,3-tetraoxo-1,3-dithian-2-yl]-N-methylpropan-1-amine;hydrate;hydrochloride.

Molecular Properties

Compound NameN-[2-(3,4-dimethoxyphenyl)ethyl]-3-[2-(3,4-dimethoxyphenyl)-1,1,3,3-tetraoxo-1,3-dithian-2-yl]-N-methylpropan-1-amine;hydrate;hydrochloride
PubChem CID23621171
Molecular FormulaC26H40ClNO9S2
Molecular Weight610.19 g/mol
Exact Mass609.18
IUPAC NameN-[2-(3,4-dimethoxyphenyl)ethyl]-3-[2-(3,4-dimethoxyphenyl)-1,1,3,3-tetraoxo-1,3-dithian-2-yl]-N-methylpropan-1-amine;hydrate;hydrochloride
SMILESCOc1ccc(CCN(C)CCCC2(c3ccc(OC)c(OC)c3)S(=O)(=O)CCCS2(=O)=O)cc1OC.Cl.O
InChIInChI=1S/C26H37NO8S2.ClH.H2O/c1-27(15-12-20-8-10-22(32-2)24(18-20)34-4)14-6-13-26(36(28,29)16-7-17-37(26,30)31)21-9-11-23(33-3)25(19-21)35-5;;/h8-11,18-19H,6-7,12-17H2,1-5H3;1H;1H2
InChIKeyQRLOEYBBNMCMIM-UHFFFAOYSA-N
XLogP2.66
TPSA139.94 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500610.19
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[2-(3,4-dimethoxyphenyl)-1,1,3,3-tetraoxo-1,3-dithian-2-yl]-N-methylpropan-1-amine;hydrate;hydrochloride?
The IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[2-(3,4-dimethoxyphenyl)-1,1,3,3-tetraoxo-1,3-dithian-2-yl]-N-methylpropan-1-amine;hydrate;hydrochloride (CID 23621171) is N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[2-(3,4-dimethoxyphenyl)-1,1,3,3-tetraoxo-1,3-dithian-2-yl]-N-methylpropan-1-amine;hydrate;hydrochloride.
What is the SMILES notation for N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[2-(3,4-dimethoxyphenyl)-1,1,3,3-tetraoxo-1,3-dithian-2-yl]-N-methylpropan-1-amine;hydrate;hydrochloride?
The canonical SMILES for N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[2-(3,4-dimethoxyphenyl)-1,1,3,3-tetraoxo-1,3-dithian-2-yl]-N-methylpropan-1-amine;hydrate;hydrochloride is COc1ccc(CCN(C)CCCC2(c3ccc(OC)c(OC)c3)S(=O)(=O)CCCS2(=O)=O)cc1OC.Cl.O.
What is the InChIKey of N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[2-(3,4-dimethoxyphenyl)-1,1,3,3-tetraoxo-1,3-dithian-2-yl]-N-methylpropan-1-amine;hydrate;hydrochloride?
The InChIKey is QRLOEYBBNMCMIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37NO8S2.ClH.H2O/c1-27(15-12-20-8-10-22(32-2)24(18-20)34-4)14-6-13-26(36(28,29)16-7-17-37(26,30)31)21-9-11-23(33-3)25(19-21)35-5;;/h8-11,18-19H,6-7,12-17H2,1-5H3;1H;1H2.
What are the key properties of N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[2-(3,4-dimethoxyphenyl)-1,1,3,3-tetraoxo-1,3-dithian-2-yl]-N-methylpropan-1-amine;hydrate;hydrochloride?
N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[2-(3,4-dimethoxyphenyl)-1,1,3,3-tetraoxo-1,3-dithian-2-yl]-N-methylpropan-1-amine;hydrate;hydrochloride has a molecular weight of 610.19 g/mol, XLogP of 2.66, 12 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]-3-[2-(3,4-dimethoxyphenyl)-1,1,3,3-tetraoxo-1,3-dithian-2-yl]-N-methylpropan-1-amine;hydrate;hydrochloride is sourced from PubChem (CID 23621171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).