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

C30H38Br2N2O4S2 — CID 71520650

IUPAC5-(2-methoxyethyl)-3-[2-[4-[4-[2-[5-(2-methoxyethyl)-4-methyl-1,3-thiazol-3-ium-3-yl]ethoxy]phenyl]phenoxy]ethyl]-4-methyl-1,3-thiazol-3-ium dibromide
SMILESCOCCc1sc[n+](CCOc2ccc(-c3ccc(OCC[n+]4csc(CCOC)c4C)cc3)cc2)c1C.[Br-].[Br-]
InChIInChI=1S/C30H38N2O4S2.2BrH/c1-23-29(13-17-33-3)37-21-31(23)15-19-35-27-9-5-25(6-10-27)26-7-11-28(12-8-26)36-20-16-32-22-38-30(24(32)2)14-18-34-4;;/h5-12,21-22H,13-20H2,1-4H3;2*1H/q+2;;/p-2
InChIKeyCAQMIOGDHOTPIA-UHFFFAOYSA-L
MW714.59 g/mol
LogP-0.79
Rot. Bonds15

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

5-(2-methoxyethyl)-3-[2-[4-[4-[2-[5-(2-methoxyethyl)-4-methyl-1,3-thiazol-3-ium-3-yl]ethoxy]phenyl]phenoxy]ethyl]-4-methyl-1,3-thiazol-3-ium dibromide (PubChem CID 71520650) has the molecular formula C30H38Br2N2O4S2 and a molecular weight of 714.59 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]phenoxy]ethyl]-4-methyl-1,3-thiazol-3-ium dibromide.

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]phenoxy]ethyl]-4-methyl-1,3-thiazol-3-ium dibromide
PubChem CID71520650
Molecular FormulaC30H38Br2N2O4S2
Molecular Weight714.59 g/mol
Exact Mass712.06
IUPAC Name5-(2-methoxyethyl)-3-[2-[4-[4-[2-[5-(2-methoxyethyl)-4-methyl-1,3-thiazol-3-ium-3-yl]ethoxy]phenyl]phenoxy]ethyl]-4-methyl-1,3-thiazol-3-ium dibromide
SMILESCOCCc1sc[n+](CCOc2ccc(-c3ccc(OCC[n+]4csc(CCOC)c4C)cc3)cc2)c1C.[Br-].[Br-]
InChIInChI=1S/C30H38N2O4S2.2BrH/c1-23-29(13-17-33-3)37-21-31(23)15-19-35-27-9-5-25(6-10-27)26-7-11-28(12-8-26)36-20-16-32-22-38-30(24(32)2)14-18-34-4;;/h5-12,21-22H,13-20H2,1-4H3;2*1H/q+2;;/p-2
InChIKeyCAQMIOGDHOTPIA-UHFFFAOYSA-L
XLogP-0.79
TPSA44.68 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500714.59
LogP ≤ 5-0.79
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]phenoxy]ethyl]-4-methyl-1,3-thiazol-3-ium dibromide?
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]phenoxy]ethyl]-4-methyl-1,3-thiazol-3-ium dibromide (CID 71520650) is 5-(2-methoxyethyl)-3-[2-[4-[4-[2-[5-(2-methoxyethyl)-4-methyl-1,3-thiazol-3-ium-3-yl]ethoxy]phenyl]phenoxy]ethyl]-4-methyl-1,3-thiazol-3-ium dibromide.
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]phenoxy]ethyl]-4-methyl-1,3-thiazol-3-ium dibromide?
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]phenoxy]ethyl]-4-methyl-1,3-thiazol-3-ium dibromide is COCCc1sc[n+](CCOc2ccc(-c3ccc(OCC[n+]4csc(CCOC)c4C)cc3)cc2)c1C.[Br-].[Br-].
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]phenoxy]ethyl]-4-methyl-1,3-thiazol-3-ium dibromide?
The InChIKey is CAQMIOGDHOTPIA-UHFFFAOYSA-L. The full InChI is InChI=1S/C30H38N2O4S2.2BrH/c1-23-29(13-17-33-3)37-21-31(23)15-19-35-27-9-5-25(6-10-27)26-7-11-28(12-8-26)36-20-16-32-22-38-30(24(32)2)14-18-34-4;;/h5-12,21-22H,13-20H2,1-4H3;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]phenoxy]ethyl]-4-methyl-1,3-thiazol-3-ium dibromide?
5-(2-methoxyethyl)-3-[2-[4-[4-[2-[5-(2-methoxyethyl)-4-methyl-1,3-thiazol-3-ium-3-yl]ethoxy]phenyl]phenoxy]ethyl]-4-methyl-1,3-thiazol-3-ium dibromide has a molecular weight of 714.59 g/mol, XLogP of -0.79, 15 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]phenoxy]ethyl]-4-methyl-1,3-thiazol-3-ium dibromide is sourced from PubChem (CID 71520650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).