bis[2-[4-methyl-3-[(2,3,4,5,6-pentamethylphenyl)methyl]-1,3-thiazol-3-ium-5-yl]ethyl] hexanedioate dibromide

C42H58Br2N2O4S2 — CID 10328296

IUPACbis[2-[4-methyl-3-[(2,3,4,5,6-pentamethylphenyl)methyl]-1,3-thiazol-3-ium-5-yl]ethyl] hexanedioate dibromide
SMILESCc1c(C)c(C)c(C[n+]2csc(CCOC(=O)CCCCC(=O)OCCc3sc[n+](Cc4c(C)c(C)c(C)c(C)c4C)c3C)c2C)c(C)c1C.[Br-].[Br-]
InChIInChI=1S/C42H58N2O4S2.2BrH/c1-25-27(3)31(7)37(32(8)28(25)4)21-43-23-49-39(35(43)11)17-19-47-41(45)15-13-14-16-42(46)48-20-18-40-36(12)44(24-50-40)22-38-33(9)29(5)26(2)30(6)34(38)10;;/h23-24H,13-22H2,1-12H3;2*1H/q+2;;/p-2
InChIKeyXWSSEAMNSRDNEG-UHFFFAOYSA-L
MW878.88 g/mol
LogP2.62
Rot. Bonds15

About bis[2-[4-methyl-3-[(2,3,4,5,6-pentamethylphenyl)methyl]-1,3-thiazol-3-ium-5-yl]ethyl] hexanedioate dibromide

bis[2-[4-methyl-3-[(2,3,4,5,6-pentamethylphenyl)methyl]-1,3-thiazol-3-ium-5-yl]ethyl] hexanedioate dibromide (PubChem CID 10328296) has the molecular formula C42H58Br2N2O4S2 and a molecular weight of 878.88 g/mol. Its IUPAC name is bis[2-[4-methyl-3-[(2,3,4,5,6-pentamethylphenyl)methyl]-1,3-thiazol-3-ium-5-yl]ethyl] hexanedioate dibromide.

Molecular Properties

Compound Namebis[2-[4-methyl-3-[(2,3,4,5,6-pentamethylphenyl)methyl]-1,3-thiazol-3-ium-5-yl]ethyl] hexanedioate dibromide
PubChem CID10328296
Molecular FormulaC42H58Br2N2O4S2
Molecular Weight878.88 g/mol
Exact Mass876.22
IUPAC Namebis[2-[4-methyl-3-[(2,3,4,5,6-pentamethylphenyl)methyl]-1,3-thiazol-3-ium-5-yl]ethyl] hexanedioate dibromide
SMILESCc1c(C)c(C)c(C[n+]2csc(CCOC(=O)CCCCC(=O)OCCc3sc[n+](Cc4c(C)c(C)c(C)c(C)c4C)c3C)c2C)c(C)c1C.[Br-].[Br-]
InChIInChI=1S/C42H58N2O4S2.2BrH/c1-25-27(3)31(7)37(32(8)28(25)4)21-43-23-49-39(35(43)11)17-19-47-41(45)15-13-14-16-42(46)48-20-18-40-36(12)44(24-50-40)22-38-33(9)29(5)26(2)30(6)34(38)10;;/h23-24H,13-22H2,1-12H3;2*1H/q+2;;/p-2
InChIKeyXWSSEAMNSRDNEG-UHFFFAOYSA-L
XLogP2.62
TPSA60.36 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms52
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500878.88
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze bis[2-[4-methyl-3-[(2,3,4,5,6-pentamethylphenyl)methyl]-1,3-thiazol-3-ium-5-yl]ethyl] hexanedioate dibromide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

bis[2-(3-ethyl-4-methyl-1,3-thiazol-3-ium-5-yl)ethyl] butanedioate
CID 10032494
bis[2-[4-methyl-3-[(2,3,4-trimethoxyphenyl)methyl]-1,3-thiazol-3-ium-5-yl]ethyl] hexanedioate dibromide
CID 10260204
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
bis[2-(4-methyl-3-octadecyl-1,3-thiazol-3-ium-5-yl)ethyl] benzene-1,4-dicarboxylate
CID 101110761
2-(3-benzyl-4-methyl-1,3-thiazol-3-ium-5-yl)ethyl (1S,2S,4S)-bicyclo[2.2.1]heptane-2-carboxylate
CID 7330124
dihexadecyl (2R)-2-[[2-[5-(2-hydroxyethyl)-4-methyl-1,3-thiazol-3-ium-3-yl]acetyl]amino]pentanedioate
CID 10952977
bis[2-(4-methyl-1,3-thiazol-5-yl)ethyl] butanedioate
CID 10406736
2-methoxyethyl 5-methoxypentanoate
CID 58454735
2-phenylethyl 4-methoxybutanoate
CID 78885647
2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethyl (4R)-4-[(3R,5R,10S,12S,13R,17R)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 67823822
2-(4-methyl-3-phenacyl-1,3-thiazol-3-ium-5-yl)ethyl 2-chloro-5-nitrobenzoate
CID 2307109
bis(3-methylbut-3-enyl) dodecanedioate
CID 142394349

Frequently Asked Questions

What is the IUPAC name of bis[2-[4-methyl-3-[(2,3,4,5,6-pentamethylphenyl)methyl]-1,3-thiazol-3-ium-5-yl]ethyl] hexanedioate dibromide?
The IUPAC name of bis[2-[4-methyl-3-[(2,3,4,5,6-pentamethylphenyl)methyl]-1,3-thiazol-3-ium-5-yl]ethyl] hexanedioate dibromide (CID 10328296) is bis[2-[4-methyl-3-[(2,3,4,5,6-pentamethylphenyl)methyl]-1,3-thiazol-3-ium-5-yl]ethyl] hexanedioate dibromide.
What is the SMILES notation for bis[2-[4-methyl-3-[(2,3,4,5,6-pentamethylphenyl)methyl]-1,3-thiazol-3-ium-5-yl]ethyl] hexanedioate dibromide?
The canonical SMILES for bis[2-[4-methyl-3-[(2,3,4,5,6-pentamethylphenyl)methyl]-1,3-thiazol-3-ium-5-yl]ethyl] hexanedioate dibromide is Cc1c(C)c(C)c(C[n+]2csc(CCOC(=O)CCCCC(=O)OCCc3sc[n+](Cc4c(C)c(C)c(C)c(C)c4C)c3C)c2C)c(C)c1C.[Br-].[Br-].
What is the InChIKey of bis[2-[4-methyl-3-[(2,3,4,5,6-pentamethylphenyl)methyl]-1,3-thiazol-3-ium-5-yl]ethyl] hexanedioate dibromide?
The InChIKey is XWSSEAMNSRDNEG-UHFFFAOYSA-L. The full InChI is InChI=1S/C42H58N2O4S2.2BrH/c1-25-27(3)31(7)37(32(8)28(25)4)21-43-23-49-39(35(43)11)17-19-47-41(45)15-13-14-16-42(46)48-20-18-40-36(12)44(24-50-40)22-38-33(9)29(5)26(2)30(6)34(38)10;;/h23-24H,13-22H2,1-12H3;2*1H/q+2;;/p-2.
What are the key properties of bis[2-[4-methyl-3-[(2,3,4,5,6-pentamethylphenyl)methyl]-1,3-thiazol-3-ium-5-yl]ethyl] hexanedioate dibromide?
bis[2-[4-methyl-3-[(2,3,4,5,6-pentamethylphenyl)methyl]-1,3-thiazol-3-ium-5-yl]ethyl] hexanedioate dibromide has a molecular weight of 878.88 g/mol, XLogP of 2.62, 15 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis[2-[4-methyl-3-[(2,3,4,5,6-pentamethylphenyl)methyl]-1,3-thiazol-3-ium-5-yl]ethyl] hexanedioate dibromide is sourced from PubChem (CID 10328296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).