sodium;3-amino-5-tert-butyl-1H-pyrazole-4-carbonitrile;[2-[3-tert-butyl-4-cyano-5-[[4-methyl-2-(2,4,6-trimethylanilino)-6-(2,4,6-trimethyl-N-(6-phosphono-1,3-benzothiazol-2-yl)anilino)-3-pyridinyl]diazenyl]pyrazol-1-yl]-1,3-benzothiazol-6-yl]phosphonic acid;5-tert-butyl-3-[[4-methyl-2,6-bis(2,4,6-trimethylanilino)-3-pyridinyl]diazenyl]-1H-pyrazole-4-carbonitrile;(2-chloro-1,3-benzothiazol-6-yl)phosphonic acid;4-methyl-2-N,6-N-bis(2,4,6-trimethylphenyl)pyridine-2,6-diamine;nitrite;hydrochloride

C117H131Cl2N27NaO11P3S3 — CID 161191439

About sodium;3-amino-5-tert-butyl-1H-pyrazole-4-carbonitrile;[2-[3-tert-butyl-4-cyano-5-[[4-methyl-2-(2,4,6-trimethylanilino)-6-(2,4,6-trimethyl-N-(6-phosphono-1,3-benzothiazol-2-yl)anilino)-3-pyridinyl]diazenyl]pyrazol-1-yl]-1,3-benzothiazol-6-yl]phosphonic acid;5-tert-butyl-3-[[4-methyl-2,6-bis(2,4,6-trimethylanilino)-3-pyridinyl]diazenyl]-1H-pyrazole-4-carbonitrile;(2-chloro-1,3-benzothiazol-6-yl)phosphonic acid;4-methyl-2-N,6-N-bis(2,4,6-trimethylphenyl)pyridine-2,6-diamine;nitrite;hydrochloride

sodium;3-amino-5-tert-butyl-1H-pyrazole-4-carbonitrile;[2-[3-tert-butyl-4-cyano-5-[[4-methyl-2-(2,4,6-trimethylanilino)-6-(2,4,6-trimethyl-N-(6-phosphono-1,3-benzothiazol-2-yl)anilino)-3-pyridinyl]diazenyl]pyrazol-1-yl]-1,3-benzothiazol-6-yl]phosphonic acid;5-tert-butyl-3-[[4-methyl-2,6-bis(2,4,6-trimethylanilino)-3-pyridinyl]diazenyl]-1H-pyrazole-4-carbonitrile;(2-chloro-1,3-benzothiazol-6-yl)phosphonic acid;4-methyl-2-N,6-N-bis(2,4,6-trimethylphenyl)pyridine-2,6-diamine;nitrite;hydrochloride (PubChem CID 161191439) has the molecular formula C117H131Cl2N27NaO11P3S3 and a molecular weight of 2374.53 g/mol. Its IUPAC name is sodium;3-amino-5-tert-butyl-1H-pyrazole-4-carbonitrile;[2-[3-tert-butyl-4-cyano-5-[[4-methyl-2-(2,4,6-trimethylanilino)-6-(2,4,6-trimethyl-N-(6-phosphono-1,3-benzothiazol-2-yl)anilino)-3-pyridinyl]diazenyl]pyrazol-1-yl]-1,3-benzothiazol-6-yl]phosphonic acid;5-tert-butyl-3-[[4-methyl-2,6-bis(2,4,6-trimethylanilino)-3-pyridinyl]diazenyl]-1H-pyrazole-4-carbonitrile;(2-chloro-1,3-benzothiazol-6-yl)phosphonic acid;4-methyl-2-N,6-N-bis(2,4,6-trimethylphenyl)pyridine-2,6-diamine;nitrite;hydrochloride.

Molecular Properties

• Compound Name: sodium;3-amino-5-tert-butyl-1H-pyrazole-4-carbonitrile;[2-[3-tert-butyl-4-cyano-5-[[4-methyl-2-(2,4,6-trimethylanilino)-6-(2,4,6-trimethyl-N-(6-phosphono-1,3-benzothiazol-2-yl)anilino)-3-pyridinyl]diazenyl]pyrazol-1-yl]-1,3-benzothiazol-6-yl]phosphonic acid;5-tert-butyl-3-[[4-methyl-2,6-bis(2,4,6-trimethylanilino)-3-pyridinyl]diazenyl]-1H-pyrazole-4-carbonitrile;(2-chloro-1,3-benzothiazol-6-yl)phosphonic acid;4-methyl-2-N,6-N-bis(2,4,6-trimethylphenyl)pyridine-2,6-diamine;nitrite;hydrochloride
• PubChem CID: 161191439
• Molecular Formula: C117H131Cl2N27NaO11P3S3
• Molecular Weight: 2374.53 g/mol
• Exact Mass: 2371.82
• IUPAC Name: sodium;3-amino-5-tert-butyl-1H-pyrazole-4-carbonitrile;[2-[3-tert-butyl-4-cyano-5-[[4-methyl-2-(2,4,6-trimethylanilino)-6-(2,4,6-trimethyl-N-(6-phosphono-1,3-benzothiazol-2-yl)anilino)-3-pyridinyl]diazenyl]pyrazol-1-yl]-1,3-benzothiazol-6-yl]phosphonic acid;5-tert-butyl-3-[[4-methyl-2,6-bis(2,4,6-trimethylanilino)-3-pyridinyl]diazenyl]-1H-pyrazole-4-carbonitrile;(2-chloro-1,3-benzothiazol-6-yl)phosphonic acid;4-methyl-2-N,6-N-bis(2,4,6-trimethylphenyl)pyridine-2,6-diamine;nitrite;hydrochloride
• SMILES: CC(C)(C)c1[nH]nc(N)c1C#N.Cc1cc(C)c(Nc2cc(C)c(/N=N/c3n[nH]c(C(C)(C)C)c3C#N)c(Nc3c(C)cc(C)cc3C)n2)c(C)c1.Cc1cc(C)c(Nc2nc(N(c3nc4ccc(P(=O)(O)O)cc4s3)c3c(C)cc(C)cc3C)cc(C)c2/N=N/c2c(C#N)c(C(C)(C)C)nn2-c2nc3ccc(P(=O)(O)O)cc3s2)c(C)c1.Cc1cc(Nc2c(C)cc(C)cc2C)nc(Nc2c(C)cc(C)cc2C)c1.Cl.O=N[O-].O=P(O)(O)c1ccc2nc(Cl)sc2c1.[Na+]
• InChI: InChI=1S/C46H46N10O6P2S2.C32H38N8.C24H29N3.C8H12N4.C7H5ClNO3PS.ClH.HNO2.Na/c1-23-15-25(3)38(26(4)16-23)51-42-39(52-53-43-32(22-47)41(46(8,9)10)54-56(43)45-49-34-14-12-31(64(60,61)62)21-36(34)66-45)27(5)19-37(50-42)55(40-28(6)17-24(2)18-29(40)7)44-48-33-13-11-30(63(57,58)59)20-35(33)65-44;1-17-11-19(3)26(20(4)12-17)34-25-15-23(7)28(31(35-25)36-27-21(5)13-18(2)14-22(27)6)37-39-30-24(16-33)29(38-40-30)32(8,9)10;1-14-8-17(4)23(18(5)9-14)26-21-12-16(3)13-22(25-21)27-24-19(6)10-15(2)11-20(24)7;1-8(2,3)6-5(4-9)7(10)12-11-6;8-7-9-5-2-1-4(13(10,11)12)3-6(5)14-7;;2-1-3;/h11-21H,1-10H3,(H,50,51)(H2,57,58,59)(H2,60,61,62);11-15H,1-10H3,(H,38,40)(H2,34,35,36);8-13H,1-7H3,(H2,25,26,27);1-3H3,(H3,10,11,12);1-3H,(H2,10,11,12);1H;(H,2,3);/q;;;;;;;+1/p-1/b53-52+;39-37+
• InChIKey: AYWCRNBLACYIQS-SDEOGJNSSA-M
• XLogP: 27.40
• TPSA: 587.82 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 33
• Rotatable Bonds: 21
• Heavy Atoms: 164
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2374.53
LogP ≤ 5	27.40
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	33

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of sodium;3-amino-5-tert-butyl-1H-pyrazole-4-carbonitrile;[2-[3-tert-butyl-4-cyano-5-[[4-methyl-2-(2,4,6-trimethylanilino)-6-(2,4,6-trimethyl-N-(6-phosphono-1,3-benzothiazol-2-yl)anilino)-3-pyridinyl]diazenyl]pyrazol-1-yl]-1,3-benzothiazol-6-yl]phosphonic acid;5-tert-butyl-3-[[4-methyl-2,6-bis(2,4,6-trimethylanilino)-3-pyridinyl]diazenyl]-1H-pyrazole-4-carbonitrile;(2-chloro-1,3-benzothiazol-6-yl)phosphonic acid;4-methyl-2-N,6-N-bis(2,4,6-trimethylphenyl)pyridine-2,6-diamine;nitrite;hydrochloride?

The IUPAC name of sodium;3-amino-5-tert-butyl-1H-pyrazole-4-carbonitrile;[2-[3-tert-butyl-4-cyano-5-[[4-methyl-2-(2,4,6-trimethylanilino)-6-(2,4,6-trimethyl-N-(6-phosphono-1,3-benzothiazol-2-yl)anilino)-3-pyridinyl]diazenyl]pyrazol-1-yl]-1,3-benzothiazol-6-yl]phosphonic acid;5-tert-butyl-3-[[4-methyl-2,6-bis(2,4,6-trimethylanilino)-3-pyridinyl]diazenyl]-1H-pyrazole-4-carbonitrile;(2-chloro-1,3-benzothiazol-6-yl)phosphonic acid;4-methyl-2-N,6-N-bis(2,4,6-trimethylphenyl)pyridine-2,6-diamine;nitrite;hydrochloride (CID 161191439) is sodium;3-amino-5-tert-butyl-1H-pyrazole-4-carbonitrile;[2-[3-tert-butyl-4-cyano-5-[[4-methyl-2-(2,4,6-trimethylanilino)-6-(2,4,6-trimethyl-N-(6-phosphono-1,3-benzothiazol-2-yl)anilino)-3-pyridinyl]diazenyl]pyrazol-1-yl]-1,3-benzothiazol-6-yl]phosphonic acid;5-tert-butyl-3-[[4-methyl-2,6-bis(2,4,6-trimethylanilino)-3-pyridinyl]diazenyl]-1H-pyrazole-4-carbonitrile;(2-chloro-1,3-benzothiazol-6-yl)phosphonic acid;4-methyl-2-N,6-N-bis(2,4,6-trimethylphenyl)pyridine-2,6-diamine;nitrite;hydrochloride.

What is the SMILES notation for sodium;3-amino-5-tert-butyl-1H-pyrazole-4-carbonitrile;[2-[3-tert-butyl-4-cyano-5-[[4-methyl-2-(2,4,6-trimethylanilino)-6-(2,4,6-trimethyl-N-(6-phosphono-1,3-benzothiazol-2-yl)anilino)-3-pyridinyl]diazenyl]pyrazol-1-yl]-1,3-benzothiazol-6-yl]phosphonic acid;5-tert-butyl-3-[[4-methyl-2,6-bis(2,4,6-trimethylanilino)-3-pyridinyl]diazenyl]-1H-pyrazole-4-carbonitrile;(2-chloro-1,3-benzothiazol-6-yl)phosphonic acid;4-methyl-2-N,6-N-bis(2,4,6-trimethylphenyl)pyridine-2,6-diamine;nitrite;hydrochloride?

The canonical SMILES for sodium;3-amino-5-tert-butyl-1H-pyrazole-4-carbonitrile;[2-[3-tert-butyl-4-cyano-5-[[4-methyl-2-(2,4,6-trimethylanilino)-6-(2,4,6-trimethyl-N-(6-phosphono-1,3-benzothiazol-2-yl)anilino)-3-pyridinyl]diazenyl]pyrazol-1-yl]-1,3-benzothiazol-6-yl]phosphonic acid;5-tert-butyl-3-[[4-methyl-2,6-bis(2,4,6-trimethylanilino)-3-pyridinyl]diazenyl]-1H-pyrazole-4-carbonitrile;(2-chloro-1,3-benzothiazol-6-yl)phosphonic acid;4-methyl-2-N,6-N-bis(2,4,6-trimethylphenyl)pyridine-2,6-diamine;nitrite;hydrochloride is CC(C)(C)c1[nH]nc(N)c1C#N.Cc1cc(C)c(Nc2cc(C)c(/N=N/c3n[nH]c(C(C)(C)C)c3C#N)c(Nc3c(C)cc(C)cc3C)n2)c(C)c1.Cc1cc(C)c(Nc2nc(N(c3nc4ccc(P(=O)(O)O)cc4s3)c3c(C)cc(C)cc3C)cc(C)c2/N=N/c2c(C#N)c(C(C)(C)C)nn2-c2nc3ccc(P(=O)(O)O)cc3s2)c(C)c1.Cc1cc(Nc2c(C)cc(C)cc2C)nc(Nc2c(C)cc(C)cc2C)c1.Cl.O=N[O-].O=P(O)(O)c1ccc2nc(Cl)sc2c1.[Na+].

What is the InChIKey of sodium;3-amino-5-tert-butyl-1H-pyrazole-4-carbonitrile;[2-[3-tert-butyl-4-cyano-5-[[4-methyl-2-(2,4,6-trimethylanilino)-6-(2,4,6-trimethyl-N-(6-phosphono-1,3-benzothiazol-2-yl)anilino)-3-pyridinyl]diazenyl]pyrazol-1-yl]-1,3-benzothiazol-6-yl]phosphonic acid;5-tert-butyl-3-[[4-methyl-2,6-bis(2,4,6-trimethylanilino)-3-pyridinyl]diazenyl]-1H-pyrazole-4-carbonitrile;(2-chloro-1,3-benzothiazol-6-yl)phosphonic acid;4-methyl-2-N,6-N-bis(2,4,6-trimethylphenyl)pyridine-2,6-diamine;nitrite;hydrochloride?

The InChIKey is AYWCRNBLACYIQS-SDEOGJNSSA-M. The full InChI is InChI=1S/C46H46N10O6P2S2.C32H38N8.C24H29N3.C8H12N4.C7H5ClNO3PS.ClH.HNO2.Na/c1-23-15-25(3)38(26(4)16-23)51-42-39(52-53-43-32(22-47)41(46(8,9)10)54-56(43)45-49-34-14-12-31(64(60,61)62)21-36(34)66-45)27(5)19-37(50-42)55(40-28(6)17-24(2)18-29(40)7)44-48-33-13-11-30(63(57,58)59)20-35(33)65-44;1-17-11-19(3)26(20(4)12-17)34-25-15-23(7)28(31(35-25)36-27-21(5)13-18(2)14-22(27)6)37-39-30-24(16-33)29(38-40-30)32(8,9)10;1-14-8-17(4)23(18(5)9-14)26-21-12-16(3)13-22(25-21)27-24-19(6)10-15(2)11-20(24)7;1-8(2,3)6-5(4-9)7(10)12-11-6;8-7-9-5-2-1-4(13(10,11)12)3-6(5)14-7;;2-1-3;/h11-21H,1-10H3,(H,50,51)(H2,57,58,59)(H2,60,61,62);11-15H,1-10H3,(H,38,40)(H2,34,35,36);8-13H,1-7H3,(H2,25,26,27);1-3H3,(H3,10,11,12);1-3H,(H2,10,11,12);1H;(H,2,3);/q;;;;;;;+1/p-1/b53-52+;39-37+;;;;;;.

What are the key properties of sodium;3-amino-5-tert-butyl-1H-pyrazole-4-carbonitrile;[2-[3-tert-butyl-4-cyano-5-[[4-methyl-2-(2,4,6-trimethylanilino)-6-(2,4,6-trimethyl-N-(6-phosphono-1,3-benzothiazol-2-yl)anilino)-3-pyridinyl]diazenyl]pyrazol-1-yl]-1,3-benzothiazol-6-yl]phosphonic acid;5-tert-butyl-3-[[4-methyl-2,6-bis(2,4,6-trimethylanilino)-3-pyridinyl]diazenyl]-1H-pyrazole-4-carbonitrile;(2-chloro-1,3-benzothiazol-6-yl)phosphonic acid;4-methyl-2-N,6-N-bis(2,4,6-trimethylphenyl)pyridine-2,6-diamine;nitrite;hydrochloride?

sodium;3-amino-5-tert-butyl-1H-pyrazole-4-carbonitrile;[2-[3-tert-butyl-4-cyano-5-[[4-methyl-2-(2,4,6-trimethylanilino)-6-(2,4,6-trimethyl-N-(6-phosphono-1,3-benzothiazol-2-yl)anilino)-3-pyridinyl]diazenyl]pyrazol-1-yl]-1,3-benzothiazol-6-yl]phosphonic acid;5-tert-butyl-3-[[4-methyl-2,6-bis(2,4,6-trimethylanilino)-3-pyridinyl]diazenyl]-1H-pyrazole-4-carbonitrile;(2-chloro-1,3-benzothiazol-6-yl)phosphonic acid;4-methyl-2-N,6-N-bis(2,4,6-trimethylphenyl)pyridine-2,6-diamine;nitrite;hydrochloride has a molecular weight of 2374.53 g/mol, XLogP of 27.40, 21 rotatable bonds, 14 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for sodium;3-amino-5-tert-butyl-1H-pyrazole-4-carbonitrile;[2-[3-tert-butyl-4-cyano-5-[[4-methyl-2-(2,4,6-trimethylanilino)-6-(2,4,6-trimethyl-N-(6-phosphono-1,3-benzothiazol-2-yl)anilino)-3-pyridinyl]diazenyl]pyrazol-1-yl]-1,3-benzothiazol-6-yl]phosphonic acid;5-tert-butyl-3-[[4-methyl-2,6-bis(2,4,6-trimethylanilino)-3-pyridinyl]diazenyl]-1H-pyrazole-4-carbonitrile;(2-chloro-1,3-benzothiazol-6-yl)phosphonic acid;4-methyl-2-N,6-N-bis(2,4,6-trimethylphenyl)pyridine-2,6-diamine;nitrite;hydrochloride is sourced from PubChem (CID 161191439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).