3-(1,3-benzothiazol-2-yl)-4-[[4-chloro-6-[hexadecyl(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-yl)amino]-1,3,5-triazin-2-yl]amino]benzenesulfonic acid

C46H61ClN6O8S2 — CID 99652251

IUPAC3-(1,3-benzothiazol-2-yl)-4-[[4-chloro-6-[hexadecyl(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-yl)amino]-1,3,5-triazin-2-yl]amino]benzenesulfonic acid
SMILESCCCCCCCCCCCCCCCCN(c1ccc2c(c1)OCCOCCOCCOCCO2)c1nc(Cl)nc(Nc2ccc(S(=O)(=O)O)cc2-c2nc3ccccc3s2)n1
InChIInChI=1S/C46H61ClN6O8S2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-24-53(35-20-23-40-41(33-35)61-32-30-59-28-26-57-25-27-58-29-31-60-40)46-51-44(47)50-45(52-46)49-38-22-21-36(63(54,55)56)34-37(38)43-48-39-18-15-16-19-42(39)62-43/h15-16,18-23,33-34H,2-14,17,24-32H2,1H3,(H,54,55,56)(H,49,50,51,52)
InChIKeyGKECPCDOXPTPSM-UHFFFAOYSA-N
MW925.61 g/mol
LogP11.23
Rot. Bonds21

About 3-(1,3-benzothiazol-2-yl)-4-[[4-chloro-6-[hexadecyl(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-yl)amino]-1,3,5-triazin-2-yl]amino]benzenesulfonic acid

3-(1,3-benzothiazol-2-yl)-4-[[4-chloro-6-[hexadecyl(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-yl)amino]-1,3,5-triazin-2-yl]amino]benzenesulfonic acid (PubChem CID 99652251) has the molecular formula C46H61ClN6O8S2 and a molecular weight of 925.61 g/mol. Its IUPAC name is 3-(1,3-benzothiazol-2-yl)-4-[[4-chloro-6-[hexadecyl(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-yl)amino]-1,3,5-triazin-2-yl]amino]benzenesulfonic acid.

Molecular Properties

Compound Name3-(1,3-benzothiazol-2-yl)-4-[[4-chloro-6-[hexadecyl(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-yl)amino]-1,3,5-triazin-2-yl]amino]benzenesulfonic acid
PubChem CID99652251
Molecular FormulaC46H61ClN6O8S2
Molecular Weight925.61 g/mol
Exact Mass924.37
IUPAC Name3-(1,3-benzothiazol-2-yl)-4-[[4-chloro-6-[hexadecyl(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-yl)amino]-1,3,5-triazin-2-yl]amino]benzenesulfonic acid
SMILESCCCCCCCCCCCCCCCCN(c1ccc2c(c1)OCCOCCOCCOCCO2)c1nc(Cl)nc(Nc2ccc(S(=O)(=O)O)cc2-c2nc3ccccc3s2)n1
InChIInChI=1S/C46H61ClN6O8S2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-24-53(35-20-23-40-41(33-35)61-32-30-59-28-26-57-25-27-58-29-31-60-40)46-51-44(47)50-45(52-46)49-38-22-21-36(63(54,55)56)34-37(38)43-48-39-18-15-16-19-42(39)62-43/h15-16,18-23,33-34H,2-14,17,24-32H2,1H3,(H,54,55,56)(H,49,50,51,52)
InChIKeyGKECPCDOXPTPSM-UHFFFAOYSA-N
XLogP11.23
TPSA167.35 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds21
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500925.61
LogP ≤ 511.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 3-(1,3-benzothiazol-2-yl)-4-[[4-chloro-6-[hexadecyl(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-yl)amino]-1,3,5-triazin-2-yl]amino]benzenesulfonic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzothiazol-2-yl)-4-[[4-chloro-6-[hexadecyl(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-yl)amino]-1,3,5-triazin-2-yl]amino]benzenesulfonic acid?
The IUPAC name of 3-(1,3-benzothiazol-2-yl)-4-[[4-chloro-6-[hexadecyl(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-yl)amino]-1,3,5-triazin-2-yl]amino]benzenesulfonic acid (CID 99652251) is 3-(1,3-benzothiazol-2-yl)-4-[[4-chloro-6-[hexadecyl(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-yl)amino]-1,3,5-triazin-2-yl]amino]benzenesulfonic acid.
What is the SMILES notation for 3-(1,3-benzothiazol-2-yl)-4-[[4-chloro-6-[hexadecyl(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-yl)amino]-1,3,5-triazin-2-yl]amino]benzenesulfonic acid?
The canonical SMILES for 3-(1,3-benzothiazol-2-yl)-4-[[4-chloro-6-[hexadecyl(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-yl)amino]-1,3,5-triazin-2-yl]amino]benzenesulfonic acid is CCCCCCCCCCCCCCCCN(c1ccc2c(c1)OCCOCCOCCOCCO2)c1nc(Cl)nc(Nc2ccc(S(=O)(=O)O)cc2-c2nc3ccccc3s2)n1.
What is the InChIKey of 3-(1,3-benzothiazol-2-yl)-4-[[4-chloro-6-[hexadecyl(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-yl)amino]-1,3,5-triazin-2-yl]amino]benzenesulfonic acid?
The InChIKey is GKECPCDOXPTPSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H61ClN6O8S2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-24-53(35-20-23-40-41(33-35)61-32-30-59-28-26-57-25-27-58-29-31-60-40)46-51-44(47)50-45(52-46)49-38-22-21-36(63(54,55)56)34-37(38)43-48-39-18-15-16-19-42(39)62-43/h15-16,18-23,33-34H,2-14,17,24-32H2,1H3,(H,54,55,56)(H,49,50,51,52).
What are the key properties of 3-(1,3-benzothiazol-2-yl)-4-[[4-chloro-6-[hexadecyl(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-yl)amino]-1,3,5-triazin-2-yl]amino]benzenesulfonic acid?
3-(1,3-benzothiazol-2-yl)-4-[[4-chloro-6-[hexadecyl(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-yl)amino]-1,3,5-triazin-2-yl]amino]benzenesulfonic acid has a molecular weight of 925.61 g/mol, XLogP of 11.23, 21 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzothiazol-2-yl)-4-[[4-chloro-6-[hexadecyl(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-yl)amino]-1,3,5-triazin-2-yl]amino]benzenesulfonic acid is sourced from PubChem (CID 99652251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).