4-[2-[4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]buta-1,3-dienyl]-5,6-dichloro-3-ethyl-2H-benzimidazol-1-yl]butane-1-sulfonic acid

C22H21Cl8N5O3S — CID 173323816

IUPAC4-[2-[4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]buta-1,3-dienyl]-5,6-dichloro-3-ethyl-2H-benzimidazol-1-yl]butane-1-sulfonic acid
SMILESCCN1c2cc(Cl)c(Cl)cc2N(CCCCS(=O)(=O)O)C1C=CC=Cc1nc(C(Cl)(Cl)Cl)nc(C(Cl)(Cl)Cl)n1
InChIInChI=1S/C22H21Cl8N5O3S/c1-2-34-15-11-13(23)14(24)12-16(15)35(9-5-6-10-39(36,37)38)18(34)8-4-3-7-17-31-19(21(25,26)27)33-20(32-17)22(28,29)30/h3-4,7-8,11-12,18H,2,5-6,9-10H2,1H3,(H,36,37,38)
InChIKeyCTBZHCZZEWONAV-UHFFFAOYSA-N
MW719.13 g/mol
LogP7.74
Rot. Bonds9

About 4-[2-[4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]buta-1,3-dienyl]-5,6-dichloro-3-ethyl-2H-benzimidazol-1-yl]butane-1-sulfonic acid

4-[2-[4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]buta-1,3-dienyl]-5,6-dichloro-3-ethyl-2H-benzimidazol-1-yl]butane-1-sulfonic acid (PubChem CID 173323816) has the molecular formula C22H21Cl8N5O3S and a molecular weight of 719.13 g/mol. Its IUPAC name is 4-[2-[4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]buta-1,3-dienyl]-5,6-dichloro-3-ethyl-2H-benzimidazol-1-yl]butane-1-sulfonic acid.

Molecular Properties

Compound Name4-[2-[4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]buta-1,3-dienyl]-5,6-dichloro-3-ethyl-2H-benzimidazol-1-yl]butane-1-sulfonic acid
PubChem CID173323816
Molecular FormulaC22H21Cl8N5O3S
Molecular Weight719.13 g/mol
Exact Mass714.89
IUPAC Name4-[2-[4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]buta-1,3-dienyl]-5,6-dichloro-3-ethyl-2H-benzimidazol-1-yl]butane-1-sulfonic acid
SMILESCCN1c2cc(Cl)c(Cl)cc2N(CCCCS(=O)(=O)O)C1C=CC=Cc1nc(C(Cl)(Cl)Cl)nc(C(Cl)(Cl)Cl)n1
InChIInChI=1S/C22H21Cl8N5O3S/c1-2-34-15-11-13(23)14(24)12-16(15)35(9-5-6-10-39(36,37)38)18(34)8-4-3-7-17-31-19(21(25,26)27)33-20(32-17)22(28,29)30/h3-4,7-8,11-12,18H,2,5-6,9-10H2,1H3,(H,36,37,38)
InChIKeyCTBZHCZZEWONAV-UHFFFAOYSA-N
XLogP7.74
TPSA99.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500719.13
LogP ≤ 57.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]buta-1,3-dienyl]-5,6-dichloro-3-ethyl-2H-benzimidazol-1-yl]butane-1-sulfonic acid?
The IUPAC name of 4-[2-[4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]buta-1,3-dienyl]-5,6-dichloro-3-ethyl-2H-benzimidazol-1-yl]butane-1-sulfonic acid (CID 173323816) is 4-[2-[4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]buta-1,3-dienyl]-5,6-dichloro-3-ethyl-2H-benzimidazol-1-yl]butane-1-sulfonic acid.
What is the SMILES notation for 4-[2-[4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]buta-1,3-dienyl]-5,6-dichloro-3-ethyl-2H-benzimidazol-1-yl]butane-1-sulfonic acid?
The canonical SMILES for 4-[2-[4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]buta-1,3-dienyl]-5,6-dichloro-3-ethyl-2H-benzimidazol-1-yl]butane-1-sulfonic acid is CCN1c2cc(Cl)c(Cl)cc2N(CCCCS(=O)(=O)O)C1C=CC=Cc1nc(C(Cl)(Cl)Cl)nc(C(Cl)(Cl)Cl)n1.
What is the InChIKey of 4-[2-[4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]buta-1,3-dienyl]-5,6-dichloro-3-ethyl-2H-benzimidazol-1-yl]butane-1-sulfonic acid?
The InChIKey is CTBZHCZZEWONAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21Cl8N5O3S/c1-2-34-15-11-13(23)14(24)12-16(15)35(9-5-6-10-39(36,37)38)18(34)8-4-3-7-17-31-19(21(25,26)27)33-20(32-17)22(28,29)30/h3-4,7-8,11-12,18H,2,5-6,9-10H2,1H3,(H,36,37,38).
What are the key properties of 4-[2-[4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]buta-1,3-dienyl]-5,6-dichloro-3-ethyl-2H-benzimidazol-1-yl]butane-1-sulfonic acid?
4-[2-[4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]buta-1,3-dienyl]-5,6-dichloro-3-ethyl-2H-benzimidazol-1-yl]butane-1-sulfonic acid has a molecular weight of 719.13 g/mol, XLogP of 7.74, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]buta-1,3-dienyl]-5,6-dichloro-3-ethyl-2H-benzimidazol-1-yl]butane-1-sulfonic acid is sourced from PubChem (CID 173323816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).