5-(2-methoxyethyl)-3-[2-[4-[[4-[2-[5-(2-methoxyethyl)-4-methyl-1,3-thiazol-3-ium-3-yl]ethoxy]phenyl]methyl]phenoxy]ethyl]-4-methyl-1,3-thiazol-3-ium dichloride

C31H40Cl2N2O4S2 — CID 71520840

IUPAC5-(2-methoxyethyl)-3-[2-[4-[[4-[2-[5-(2-methoxyethyl)-4-methyl-1,3-thiazol-3-ium-3-yl]ethoxy]phenyl]methyl]phenoxy]ethyl]-4-methyl-1,3-thiazol-3-ium dichloride
SMILESCOCCc1sc[n+](CCOc2ccc(Cc3ccc(OCC[n+]4csc(CCOC)c4C)cc3)cc2)c1C.[Cl-].[Cl-]
InChIInChI=1S/C31H40N2O4S2.2ClH/c1-24-30(13-17-34-3)38-22-32(24)15-19-36-28-9-5-26(6-10-28)21-27-7-11-29(12-8-27)37-20-16-33-23-39-31(25(33)2)14-18-35-4;;/h5-12,22-23H,13-21H2,1-4H3;2*1H/q+2;;/p-2
InChIKeyJHMVGMPHXDMMJY-UHFFFAOYSA-L
MW639.71 g/mol
LogP-0.86
Rot. Bonds16

About 5-(2-methoxyethyl)-3-[2-[4-[[4-[2-[5-(2-methoxyethyl)-4-methyl-1,3-thiazol-3-ium-3-yl]ethoxy]phenyl]methyl]phenoxy]ethyl]-4-methyl-1,3-thiazol-3-ium dichloride

5-(2-methoxyethyl)-3-[2-[4-[[4-[2-[5-(2-methoxyethyl)-4-methyl-1,3-thiazol-3-ium-3-yl]ethoxy]phenyl]methyl]phenoxy]ethyl]-4-methyl-1,3-thiazol-3-ium dichloride (PubChem CID 71520840) has the molecular formula C31H40Cl2N2O4S2 and a molecular weight of 639.71 g/mol. Its IUPAC name is 5-(2-methoxyethyl)-3-[2-[4-[[4-[2-[5-(2-methoxyethyl)-4-methyl-1,3-thiazol-3-ium-3-yl]ethoxy]phenyl]methyl]phenoxy]ethyl]-4-methyl-1,3-thiazol-3-ium dichloride.

Molecular Properties

Compound Name5-(2-methoxyethyl)-3-[2-[4-[[4-[2-[5-(2-methoxyethyl)-4-methyl-1,3-thiazol-3-ium-3-yl]ethoxy]phenyl]methyl]phenoxy]ethyl]-4-methyl-1,3-thiazol-3-ium dichloride
PubChem CID71520840
Molecular FormulaC31H40Cl2N2O4S2
Molecular Weight639.71 g/mol
Exact Mass638.18
IUPAC Name5-(2-methoxyethyl)-3-[2-[4-[[4-[2-[5-(2-methoxyethyl)-4-methyl-1,3-thiazol-3-ium-3-yl]ethoxy]phenyl]methyl]phenoxy]ethyl]-4-methyl-1,3-thiazol-3-ium dichloride
SMILESCOCCc1sc[n+](CCOc2ccc(Cc3ccc(OCC[n+]4csc(CCOC)c4C)cc3)cc2)c1C.[Cl-].[Cl-]
InChIInChI=1S/C31H40N2O4S2.2ClH/c1-24-30(13-17-34-3)38-22-32(24)15-19-36-28-9-5-26(6-10-28)21-27-7-11-29(12-8-27)37-20-16-33-23-39-31(25(33)2)14-18-35-4;;/h5-12,22-23H,13-21H2,1-4H3;2*1H/q+2;;/p-2
InChIKeyJHMVGMPHXDMMJY-UHFFFAOYSA-L
XLogP-0.86
TPSA44.68 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500639.71
LogP ≤ 5-0.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(2-methoxyethyl)-3-[2-[4-[[4-[2-[5-(2-methoxyethyl)-4-methyl-1,3-thiazol-3-ium-3-yl]ethoxy]phenyl]methyl]phenoxy]ethyl]-4-methyl-1,3-thiazol-3-ium dichloride?
The IUPAC name of 5-(2-methoxyethyl)-3-[2-[4-[[4-[2-[5-(2-methoxyethyl)-4-methyl-1,3-thiazol-3-ium-3-yl]ethoxy]phenyl]methyl]phenoxy]ethyl]-4-methyl-1,3-thiazol-3-ium dichloride (CID 71520840) is 5-(2-methoxyethyl)-3-[2-[4-[[4-[2-[5-(2-methoxyethyl)-4-methyl-1,3-thiazol-3-ium-3-yl]ethoxy]phenyl]methyl]phenoxy]ethyl]-4-methyl-1,3-thiazol-3-ium dichloride.
What is the SMILES notation for 5-(2-methoxyethyl)-3-[2-[4-[[4-[2-[5-(2-methoxyethyl)-4-methyl-1,3-thiazol-3-ium-3-yl]ethoxy]phenyl]methyl]phenoxy]ethyl]-4-methyl-1,3-thiazol-3-ium dichloride?
The canonical SMILES for 5-(2-methoxyethyl)-3-[2-[4-[[4-[2-[5-(2-methoxyethyl)-4-methyl-1,3-thiazol-3-ium-3-yl]ethoxy]phenyl]methyl]phenoxy]ethyl]-4-methyl-1,3-thiazol-3-ium dichloride is COCCc1sc[n+](CCOc2ccc(Cc3ccc(OCC[n+]4csc(CCOC)c4C)cc3)cc2)c1C.[Cl-].[Cl-].
What is the InChIKey of 5-(2-methoxyethyl)-3-[2-[4-[[4-[2-[5-(2-methoxyethyl)-4-methyl-1,3-thiazol-3-ium-3-yl]ethoxy]phenyl]methyl]phenoxy]ethyl]-4-methyl-1,3-thiazol-3-ium dichloride?
The InChIKey is JHMVGMPHXDMMJY-UHFFFAOYSA-L. The full InChI is InChI=1S/C31H40N2O4S2.2ClH/c1-24-30(13-17-34-3)38-22-32(24)15-19-36-28-9-5-26(6-10-28)21-27-7-11-29(12-8-27)37-20-16-33-23-39-31(25(33)2)14-18-35-4;;/h5-12,22-23H,13-21H2,1-4H3;2*1H/q+2;;/p-2.
What are the key properties of 5-(2-methoxyethyl)-3-[2-[4-[[4-[2-[5-(2-methoxyethyl)-4-methyl-1,3-thiazol-3-ium-3-yl]ethoxy]phenyl]methyl]phenoxy]ethyl]-4-methyl-1,3-thiazol-3-ium dichloride?
5-(2-methoxyethyl)-3-[2-[4-[[4-[2-[5-(2-methoxyethyl)-4-methyl-1,3-thiazol-3-ium-3-yl]ethoxy]phenyl]methyl]phenoxy]ethyl]-4-methyl-1,3-thiazol-3-ium dichloride has a molecular weight of 639.71 g/mol, XLogP of -0.86, 16 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-methoxyethyl)-3-[2-[4-[[4-[2-[5-(2-methoxyethyl)-4-methyl-1,3-thiazol-3-ium-3-yl]ethoxy]phenyl]methyl]phenoxy]ethyl]-4-methyl-1,3-thiazol-3-ium dichloride is sourced from PubChem (CID 71520840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).