bis[2-[4-methyl-3-[(2,3,4-trimethoxyphenyl)methyl]-1,3-thiazol-3-ium-5-yl]ethyl] hexanedioate dibromide

C38H50Br2N2O10S2 — CID 10260204

IUPACbis[2-[4-methyl-3-[(2,3,4-trimethoxyphenyl)methyl]-1,3-thiazol-3-ium-5-yl]ethyl] hexanedioate dibromide
SMILESCOc1ccc(C[n+]2csc(CCOC(=O)CCCCC(=O)OCCc3sc[n+](Cc4ccc(OC)c(OC)c4OC)c3C)c2C)c(OC)c1OC.[Br-].[Br-]
InChIInChI=1S/C38H50N2O10S2.2BrH/c1-25-31(51-23-39(25)21-27-13-15-29(43-3)37(47-7)35(27)45-5)17-19-49-33(41)11-9-10-12-34(42)50-20-18-32-26(2)40(24-52-32)22-28-14-16-30(44-4)38(48-8)36(28)46-6;;/h13-16,23-24H,9-12,17-22H2,1-8H3;2*1H/q+2;;/p-2
InChIKeyRKRJYZNZCLSMLF-UHFFFAOYSA-L
MW918.76 g/mol
LogP-0.41
Rot. Bonds21

About bis[2-[4-methyl-3-[(2,3,4-trimethoxyphenyl)methyl]-1,3-thiazol-3-ium-5-yl]ethyl] hexanedioate dibromide

bis[2-[4-methyl-3-[(2,3,4-trimethoxyphenyl)methyl]-1,3-thiazol-3-ium-5-yl]ethyl] hexanedioate dibromide (PubChem CID 10260204) has the molecular formula C38H50Br2N2O10S2 and a molecular weight of 918.76 g/mol. Its IUPAC name is bis[2-[4-methyl-3-[(2,3,4-trimethoxyphenyl)methyl]-1,3-thiazol-3-ium-5-yl]ethyl] hexanedioate dibromide.

Molecular Properties

Compound Namebis[2-[4-methyl-3-[(2,3,4-trimethoxyphenyl)methyl]-1,3-thiazol-3-ium-5-yl]ethyl] hexanedioate dibromide
PubChem CID10260204
Molecular FormulaC38H50Br2N2O10S2
Molecular Weight918.76 g/mol
Exact Mass916.13
IUPAC Namebis[2-[4-methyl-3-[(2,3,4-trimethoxyphenyl)methyl]-1,3-thiazol-3-ium-5-yl]ethyl] hexanedioate dibromide
SMILESCOc1ccc(C[n+]2csc(CCOC(=O)CCCCC(=O)OCCc3sc[n+](Cc4ccc(OC)c(OC)c4OC)c3C)c2C)c(OC)c1OC.[Br-].[Br-]
InChIInChI=1S/C38H50N2O10S2.2BrH/c1-25-31(51-23-39(25)21-27-13-15-29(43-3)37(47-7)35(27)45-5)17-19-49-33(41)11-9-10-12-34(42)50-20-18-32-26(2)40(24-52-32)22-28-14-16-30(44-4)38(48-8)36(28)46-6;;/h13-16,23-24H,9-12,17-22H2,1-8H3;2*1H/q+2;;/p-2
InChIKeyRKRJYZNZCLSMLF-UHFFFAOYSA-L
XLogP-0.41
TPSA115.74 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds21
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500918.76
LogP ≤ 5-0.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

ethyl 5-(2,3,4-trimethoxyphenyl)pentanoate
CID 144536169
bis[2-(3-ethyl-4-methyl-1,3-thiazol-3-ium-5-yl)ethyl] butanedioate
CID 10032494
bis[2-(3-dodecyl-4-methyl-1,3-thiazol-3-ium-5-yl)ethyl] butanedioate
CID 11586104
methyl 4-(3,4-dimethoxy-2-methylphenyl)butanoate
CID 15428438
2-[(4S)-4-amino-5-[2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethoxy]-5-oxopentanoyl]oxyethyl-trimethylazanium
CID 56978911
3-(2,3,4-trimethoxyphenyl)propyl 2-methylprop-2-enoate
CID 175430162
bis[2-(4-methyl-3-octadecyl-1,3-thiazol-3-ium-5-yl)ethyl] benzene-1,4-dicarboxylate
CID 101110761
5-[[5-(2-methoxyethyl)-4-methyl-1,3-thiazol-3-ium-3-yl]methyl]-2-methylpyrimidin-4-amine bromide
CID 175639552
methyl 4-(4-methoxy-2,3-dimethylphenyl)butanoate
CID 98784005
methyl 4-(2-fluoro-3,4-dimethoxyphenyl)butanoate
CID 58147667
5-[(2,3,4-trimethoxyphenyl)methylamino]pentanamide
CID 106234716
ethyl 5-(3,4-dimethoxyphenyl)pentanoate
CID 15833333

Frequently Asked Questions

What is the IUPAC name of bis[2-[4-methyl-3-[(2,3,4-trimethoxyphenyl)methyl]-1,3-thiazol-3-ium-5-yl]ethyl] hexanedioate dibromide?
The IUPAC name of bis[2-[4-methyl-3-[(2,3,4-trimethoxyphenyl)methyl]-1,3-thiazol-3-ium-5-yl]ethyl] hexanedioate dibromide (CID 10260204) is bis[2-[4-methyl-3-[(2,3,4-trimethoxyphenyl)methyl]-1,3-thiazol-3-ium-5-yl]ethyl] hexanedioate dibromide.
What is the SMILES notation for bis[2-[4-methyl-3-[(2,3,4-trimethoxyphenyl)methyl]-1,3-thiazol-3-ium-5-yl]ethyl] hexanedioate dibromide?
The canonical SMILES for bis[2-[4-methyl-3-[(2,3,4-trimethoxyphenyl)methyl]-1,3-thiazol-3-ium-5-yl]ethyl] hexanedioate dibromide is COc1ccc(C[n+]2csc(CCOC(=O)CCCCC(=O)OCCc3sc[n+](Cc4ccc(OC)c(OC)c4OC)c3C)c2C)c(OC)c1OC.[Br-].[Br-].
What is the InChIKey of bis[2-[4-methyl-3-[(2,3,4-trimethoxyphenyl)methyl]-1,3-thiazol-3-ium-5-yl]ethyl] hexanedioate dibromide?
The InChIKey is RKRJYZNZCLSMLF-UHFFFAOYSA-L. The full InChI is InChI=1S/C38H50N2O10S2.2BrH/c1-25-31(51-23-39(25)21-27-13-15-29(43-3)37(47-7)35(27)45-5)17-19-49-33(41)11-9-10-12-34(42)50-20-18-32-26(2)40(24-52-32)22-28-14-16-30(44-4)38(48-8)36(28)46-6;;/h13-16,23-24H,9-12,17-22H2,1-8H3;2*1H/q+2;;/p-2.
What are the key properties of bis[2-[4-methyl-3-[(2,3,4-trimethoxyphenyl)methyl]-1,3-thiazol-3-ium-5-yl]ethyl] hexanedioate dibromide?
bis[2-[4-methyl-3-[(2,3,4-trimethoxyphenyl)methyl]-1,3-thiazol-3-ium-5-yl]ethyl] hexanedioate dibromide has a molecular weight of 918.76 g/mol, XLogP of -0.41, 21 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for bis[2-[4-methyl-3-[(2,3,4-trimethoxyphenyl)methyl]-1,3-thiazol-3-ium-5-yl]ethyl] hexanedioate dibromide is sourced from PubChem (CID 10260204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).