3-[[6-[N-(1,3-benzothiazol-2-yl)-2,4,6-trimethyl-3-sulfoanilino]-3-[[1-(cyanomethyl)-4,5-diisocyanoimidazol-2-yl]diazenyl]-4-methyl-2-pyridinyl]amino]-2,4,6-trimethylbenzenesulfonic acid

C38H33N11O6S3 — CID 20769680

IUPAC3-[[6-[N-(1,3-benzothiazol-2-yl)-2,4,6-trimethyl-3-sulfoanilino]-3-[[1-(cyanomethyl)-4,5-diisocyanoimidazol-2-yl]diazenyl]-4-methyl-2-pyridinyl]amino]-2,4,6-trimethylbenzenesulfonic acid
SMILES[C-]#[N+]c1nc(/N=N/c2c(C)cc(N(c3nc4ccccc4s3)c3c(C)cc(C)c(S(=O)(=O)O)c3C)nc2Nc2c(C)cc(C)c(S(=O)(=O)O)c2C)n(CC#N)c1[N+]#[C-]
InChIInChI=1S/C38H33N11O6S3/c1-19-16-22(4)32(57(50,51)52)24(6)29(19)44-34-30(46-47-37-45-35(40-8)36(41-9)48(37)15-14-39)20(2)18-28(43-34)49(38-42-26-12-10-11-13-27(26)56-38)31-21(3)17-23(5)33(25(31)7)58(53,54)55/h10-13,16-18H,15H2,1-7H3,(H,43,44)(H,50,51,52)(H,53,54,55)/b47-46+
InChIKeyARMZAZZGTCCYDO-CPHIHMHPSA-N
MW835.95 g/mol
LogP9.79
Rot. Bonds10

About 3-[[6-[N-(1,3-benzothiazol-2-yl)-2,4,6-trimethyl-3-sulfoanilino]-3-[[1-(cyanomethyl)-4,5-diisocyanoimidazol-2-yl]diazenyl]-4-methyl-2-pyridinyl]amino]-2,4,6-trimethylbenzenesulfonic acid

3-[[6-[N-(1,3-benzothiazol-2-yl)-2,4,6-trimethyl-3-sulfoanilino]-3-[[1-(cyanomethyl)-4,5-diisocyanoimidazol-2-yl]diazenyl]-4-methyl-2-pyridinyl]amino]-2,4,6-trimethylbenzenesulfonic acid (PubChem CID 20769680) has the molecular formula C38H33N11O6S3 and a molecular weight of 835.95 g/mol. Its IUPAC name is 3-[[6-[N-(1,3-benzothiazol-2-yl)-2,4,6-trimethyl-3-sulfoanilino]-3-[[1-(cyanomethyl)-4,5-diisocyanoimidazol-2-yl]diazenyl]-4-methyl-2-pyridinyl]amino]-2,4,6-trimethylbenzenesulfonic acid.

Molecular Properties

Compound Name3-[[6-[N-(1,3-benzothiazol-2-yl)-2,4,6-trimethyl-3-sulfoanilino]-3-[[1-(cyanomethyl)-4,5-diisocyanoimidazol-2-yl]diazenyl]-4-methyl-2-pyridinyl]amino]-2,4,6-trimethylbenzenesulfonic acid
PubChem CID20769680
Molecular FormulaC38H33N11O6S3
Molecular Weight835.95 g/mol
Exact Mass835.18
IUPAC Name3-[[6-[N-(1,3-benzothiazol-2-yl)-2,4,6-trimethyl-3-sulfoanilino]-3-[[1-(cyanomethyl)-4,5-diisocyanoimidazol-2-yl]diazenyl]-4-methyl-2-pyridinyl]amino]-2,4,6-trimethylbenzenesulfonic acid
SMILES[C-]#[N+]c1nc(/N=N/c2c(C)cc(N(c3nc4ccccc4s3)c3c(C)cc(C)c(S(=O)(=O)O)c3C)nc2Nc2c(C)cc(C)c(S(=O)(=O)O)c2C)n(CC#N)c1[N+]#[C-]
InChIInChI=1S/C38H33N11O6S3/c1-19-16-22(4)32(57(50,51)52)24(6)29(19)44-34-30(46-47-37-45-35(40-8)36(41-9)48(37)15-14-39)20(2)18-28(43-34)49(38-42-26-12-10-11-13-27(26)56-38)31-21(3)17-23(5)33(25(31)7)58(53,54)55/h10-13,16-18H,15H2,1-7H3,(H,43,44)(H,50,51,52)(H,53,54,55)/b47-46+
InChIKeyARMZAZZGTCCYDO-CPHIHMHPSA-N
XLogP9.79
TPSA224.84 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds10
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500835.95
LogP ≤ 59.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[6-[N-(1,3-benzothiazol-2-yl)-2,4,6-trimethyl-3-sulfoanilino]-3-[[1-(cyanomethyl)-4,5-diisocyanoimidazol-2-yl]diazenyl]-4-methyl-2-pyridinyl]amino]-2,4,6-trimethylbenzenesulfonic acid?
The IUPAC name of 3-[[6-[N-(1,3-benzothiazol-2-yl)-2,4,6-trimethyl-3-sulfoanilino]-3-[[1-(cyanomethyl)-4,5-diisocyanoimidazol-2-yl]diazenyl]-4-methyl-2-pyridinyl]amino]-2,4,6-trimethylbenzenesulfonic acid (CID 20769680) is 3-[[6-[N-(1,3-benzothiazol-2-yl)-2,4,6-trimethyl-3-sulfoanilino]-3-[[1-(cyanomethyl)-4,5-diisocyanoimidazol-2-yl]diazenyl]-4-methyl-2-pyridinyl]amino]-2,4,6-trimethylbenzenesulfonic acid.
What is the SMILES notation for 3-[[6-[N-(1,3-benzothiazol-2-yl)-2,4,6-trimethyl-3-sulfoanilino]-3-[[1-(cyanomethyl)-4,5-diisocyanoimidazol-2-yl]diazenyl]-4-methyl-2-pyridinyl]amino]-2,4,6-trimethylbenzenesulfonic acid?
The canonical SMILES for 3-[[6-[N-(1,3-benzothiazol-2-yl)-2,4,6-trimethyl-3-sulfoanilino]-3-[[1-(cyanomethyl)-4,5-diisocyanoimidazol-2-yl]diazenyl]-4-methyl-2-pyridinyl]amino]-2,4,6-trimethylbenzenesulfonic acid is [C-]#[N+]c1nc(/N=N/c2c(C)cc(N(c3nc4ccccc4s3)c3c(C)cc(C)c(S(=O)(=O)O)c3C)nc2Nc2c(C)cc(C)c(S(=O)(=O)O)c2C)n(CC#N)c1[N+]#[C-].
What is the InChIKey of 3-[[6-[N-(1,3-benzothiazol-2-yl)-2,4,6-trimethyl-3-sulfoanilino]-3-[[1-(cyanomethyl)-4,5-diisocyanoimidazol-2-yl]diazenyl]-4-methyl-2-pyridinyl]amino]-2,4,6-trimethylbenzenesulfonic acid?
The InChIKey is ARMZAZZGTCCYDO-CPHIHMHPSA-N. The full InChI is InChI=1S/C38H33N11O6S3/c1-19-16-22(4)32(57(50,51)52)24(6)29(19)44-34-30(46-47-37-45-35(40-8)36(41-9)48(37)15-14-39)20(2)18-28(43-34)49(38-42-26-12-10-11-13-27(26)56-38)31-21(3)17-23(5)33(25(31)7)58(53,54)55/h10-13,16-18H,15H2,1-7H3,(H,43,44)(H,50,51,52)(H,53,54,55)/b47-46+.
What are the key properties of 3-[[6-[N-(1,3-benzothiazol-2-yl)-2,4,6-trimethyl-3-sulfoanilino]-3-[[1-(cyanomethyl)-4,5-diisocyanoimidazol-2-yl]diazenyl]-4-methyl-2-pyridinyl]amino]-2,4,6-trimethylbenzenesulfonic acid?
3-[[6-[N-(1,3-benzothiazol-2-yl)-2,4,6-trimethyl-3-sulfoanilino]-3-[[1-(cyanomethyl)-4,5-diisocyanoimidazol-2-yl]diazenyl]-4-methyl-2-pyridinyl]amino]-2,4,6-trimethylbenzenesulfonic acid has a molecular weight of 835.95 g/mol, XLogP of 9.79, 10 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-[N-(1,3-benzothiazol-2-yl)-2,4,6-trimethyl-3-sulfoanilino]-3-[[1-(cyanomethyl)-4,5-diisocyanoimidazol-2-yl]diazenyl]-4-methyl-2-pyridinyl]amino]-2,4,6-trimethylbenzenesulfonic acid is sourced from PubChem (CID 20769680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).