[1-(1,3-benzothiazol-2-yl)-3-tert-butyl-4-cyanopyrazol-5-yl]-[[[6-[N-(1,3-benzothiazol-2-yl)-2,6-diethyl-4-methylanilino]-2-(2,6-diethyl-4-methylanilino)-4-methyl-3-pyridinyl]amino]methyl]azanium

C51H57N10S2+ — CID 143444698

About [1-(1,3-benzothiazol-2-yl)-3-tert-butyl-4-cyanopyrazol-5-yl]-[[[6-[N-(1,3-benzothiazol-2-yl)-2,6-diethyl-4-methylanilino]-2-(2,6-diethyl-4-methylanilino)-4-methyl-3-pyridinyl]amino]methyl]azanium

[1-(1,3-benzothiazol-2-yl)-3-tert-butyl-4-cyanopyrazol-5-yl]-[[[6-[N-(1,3-benzothiazol-2-yl)-2,6-diethyl-4-methylanilino]-2-(2,6-diethyl-4-methylanilino)-4-methyl-3-pyridinyl]amino]methyl]azanium (PubChem CID 143444698) has the molecular formula C51H57N10S2+ and a molecular weight of 874.22 g/mol. Its IUPAC name is [1-(1,3-benzothiazol-2-yl)-3-tert-butyl-4-cyanopyrazol-5-yl]-[[[6-[N-(1,3-benzothiazol-2-yl)-2,6-diethyl-4-methylanilino]-2-(2,6-diethyl-4-methylanilino)-4-methyl-3-pyridinyl]amino]methyl]azanium.

Molecular Properties

• Compound Name: [1-(1,3-benzothiazol-2-yl)-3-tert-butyl-4-cyanopyrazol-5-yl]-[[[6-[N-(1,3-benzothiazol-2-yl)-2,6-diethyl-4-methylanilino]-2-(2,6-diethyl-4-methylanilino)-4-methyl-3-pyridinyl]amino]methyl]azanium
• PubChem CID: 143444698
• Molecular Formula: C51H57N10S2+
• Molecular Weight: 874.22 g/mol
• Exact Mass: 873.42
• IUPAC Name: [1-(1,3-benzothiazol-2-yl)-3-tert-butyl-4-cyanopyrazol-5-yl]-[[[6-[N-(1,3-benzothiazol-2-yl)-2,6-diethyl-4-methylanilino]-2-(2,6-diethyl-4-methylanilino)-4-methyl-3-pyridinyl]amino]methyl]azanium
• SMILES: CCc1cc(C)cc(CC)c1Nc1nc(N(c2nc3ccccc3s2)c2c(CC)cc(C)cc2CC)cc(C)c1NC[NH2+]c1c(C#N)c(C(C)(C)C)nn1-c1nc2ccccc2s1
• InChI: InChI=1S/C51H56N10S2/c1-11-33-23-30(5)24-34(12-2)44(33)58-47-43(53-29-54-48-37(28-52)46(51(8,9)10)59-61(48)50-56-39-20-16-18-22-41(39)63-50)32(7)27-42(57-47)60(49-55-38-19-15-17-21-40(38)62-49)45-35(13-3)25-31(6)26-36(45)14-4/h15-27,53-54H,11-14,29H2,1-10H3,(H,57,58)/p+1
• InChIKey: CUFKMXZPFUYSLR-UHFFFAOYSA-O
• XLogP: 12.31
• TPSA: 124.19 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	874.22
LogP ≤ 5	12.31
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [1-(1,3-benzothiazol-2-yl)-3-tert-butyl-4-cyanopyrazol-5-yl]-[[[6-[N-(1,3-benzothiazol-2-yl)-2,6-diethyl-4-methylanilino]-2-(2,6-diethyl-4-methylanilino)-4-methyl-3-pyridinyl]amino]methyl]azanium?

The IUPAC name of [1-(1,3-benzothiazol-2-yl)-3-tert-butyl-4-cyanopyrazol-5-yl]-[[[6-[N-(1,3-benzothiazol-2-yl)-2,6-diethyl-4-methylanilino]-2-(2,6-diethyl-4-methylanilino)-4-methyl-3-pyridinyl]amino]methyl]azanium (CID 143444698) is [1-(1,3-benzothiazol-2-yl)-3-tert-butyl-4-cyanopyrazol-5-yl]-[[[6-[N-(1,3-benzothiazol-2-yl)-2,6-diethyl-4-methylanilino]-2-(2,6-diethyl-4-methylanilino)-4-methyl-3-pyridinyl]amino]methyl]azanium.

What is the SMILES notation for [1-(1,3-benzothiazol-2-yl)-3-tert-butyl-4-cyanopyrazol-5-yl]-[[[6-[N-(1,3-benzothiazol-2-yl)-2,6-diethyl-4-methylanilino]-2-(2,6-diethyl-4-methylanilino)-4-methyl-3-pyridinyl]amino]methyl]azanium?

The canonical SMILES for [1-(1,3-benzothiazol-2-yl)-3-tert-butyl-4-cyanopyrazol-5-yl]-[[[6-[N-(1,3-benzothiazol-2-yl)-2,6-diethyl-4-methylanilino]-2-(2,6-diethyl-4-methylanilino)-4-methyl-3-pyridinyl]amino]methyl]azanium is CCc1cc(C)cc(CC)c1Nc1nc(N(c2nc3ccccc3s2)c2c(CC)cc(C)cc2CC)cc(C)c1NC[NH2+]c1c(C#N)c(C(C)(C)C)nn1-c1nc2ccccc2s1.

What is the InChIKey of [1-(1,3-benzothiazol-2-yl)-3-tert-butyl-4-cyanopyrazol-5-yl]-[[[6-[N-(1,3-benzothiazol-2-yl)-2,6-diethyl-4-methylanilino]-2-(2,6-diethyl-4-methylanilino)-4-methyl-3-pyridinyl]amino]methyl]azanium?

The InChIKey is CUFKMXZPFUYSLR-UHFFFAOYSA-O. The full InChI is InChI=1S/C51H56N10S2/c1-11-33-23-30(5)24-34(12-2)44(33)58-47-43(53-29-54-48-37(28-52)46(51(8,9)10)59-61(48)50-56-39-20-16-18-22-41(39)63-50)32(7)27-42(57-47)60(49-55-38-19-15-17-21-40(38)62-49)45-35(13-3)25-31(6)26-36(45)14-4/h15-27,53-54H,11-14,29H2,1-10H3,(H,57,58)/p+1.

What are the key properties of [1-(1,3-benzothiazol-2-yl)-3-tert-butyl-4-cyanopyrazol-5-yl]-[[[6-[N-(1,3-benzothiazol-2-yl)-2,6-diethyl-4-methylanilino]-2-(2,6-diethyl-4-methylanilino)-4-methyl-3-pyridinyl]amino]methyl]azanium?

[1-(1,3-benzothiazol-2-yl)-3-tert-butyl-4-cyanopyrazol-5-yl]-[[[6-[N-(1,3-benzothiazol-2-yl)-2,6-diethyl-4-methylanilino]-2-(2,6-diethyl-4-methylanilino)-4-methyl-3-pyridinyl]amino]methyl]azanium has a molecular weight of 874.22 g/mol, XLogP of 12.31, 14 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [1-(1,3-benzothiazol-2-yl)-3-tert-butyl-4-cyanopyrazol-5-yl]-[[[6-[N-(1,3-benzothiazol-2-yl)-2,6-diethyl-4-methylanilino]-2-(2,6-diethyl-4-methylanilino)-4-methyl-3-pyridinyl]amino]methyl]azanium is sourced from PubChem (CID 143444698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).