3-[[2-[[5-cyano-4-methyl-2,6-bis(4-sulfoanilino)-3-pyridinyl]diazenyl]-4-naphthalen-2-yl-1,3-thiazol-5-yl]diazenyl]naphthalene-1,5-disulfonic acid;sulfur trioxide

C42H29N9O15S6 — CID 165028998

About 3-[[2-[[5-cyano-4-methyl-2,6-bis(4-sulfoanilino)-3-pyridinyl]diazenyl]-4-naphthalen-2-yl-1,3-thiazol-5-yl]diazenyl]naphthalene-1,5-disulfonic acid;sulfur trioxide

3-[[2-[[5-cyano-4-methyl-2,6-bis(4-sulfoanilino)-3-pyridinyl]diazenyl]-4-naphthalen-2-yl-1,3-thiazol-5-yl]diazenyl]naphthalene-1,5-disulfonic acid;sulfur trioxide (PubChem CID 165028998) has the molecular formula C42H29N9O15S6 and a molecular weight of 1092.14 g/mol. Its IUPAC name is 3-[[2-[[5-cyano-4-methyl-2,6-bis(4-sulfoanilino)-3-pyridinyl]diazenyl]-4-naphthalen-2-yl-1,3-thiazol-5-yl]diazenyl]naphthalene-1,5-disulfonic acid;sulfur trioxide.

Molecular Properties

• Compound Name: 3-[[2-[[5-cyano-4-methyl-2,6-bis(4-sulfoanilino)-3-pyridinyl]diazenyl]-4-naphthalen-2-yl-1,3-thiazol-5-yl]diazenyl]naphthalene-1,5-disulfonic acid;sulfur trioxide
• PubChem CID: 165028998
• Molecular Formula: C42H29N9O15S6
• Molecular Weight: 1092.14 g/mol
• Exact Mass: 1091.01
• IUPAC Name: 3-[[2-[[5-cyano-4-methyl-2,6-bis(4-sulfoanilino)-3-pyridinyl]diazenyl]-4-naphthalen-2-yl-1,3-thiazol-5-yl]diazenyl]naphthalene-1,5-disulfonic acid;sulfur trioxide
• SMILES: Cc1c(C#N)c(Nc2ccc(S(=O)(=O)O)cc2)nc(Nc2ccc(S(=O)(=O)O)cc2)c1/N=N/c1nc(-c2ccc3ccccc3c2)c(/N=N/c2cc(S(=O)(=O)O)c3cccc(S(=O)(=O)O)c3c2)s1.O=S(=O)=O
• InChI: InChI=1S/C42H29N9O12S5.O3S/c1-23-34(22-43)39(44-27-11-15-30(16-12-27)65(52,53)54)47-40(45-28-13-17-31(18-14-28)66(55,56)57)37(23)49-51-42-46-38(26-10-9-24-5-2-3-6-25(24)19-26)41(64-42)50-48-29-20-33-32(36(21-29)68(61,62)63)7-4-8-35(33)67(58,59)60;1-4(2)3/h2-21H,1H3,(H2,44,45,47)(H,52,53,54)(H,55,56,57)(H,58,59,60)(H,61,62,63);/b50-48+,51-49+
• InChIKey: MIOMIRFNOBPOCG-SSKOPBENSA-N
• XLogP: 8.99
• TPSA: 391.76 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 21
• Rotatable Bonds: 13
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1092.14
LogP ≤ 5	8.99
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[[5-cyano-4-methyl-2,6-bis(4-sulfoanilino)-3-pyridinyl]diazenyl]-4-naphthalen-2-yl-1,3-thiazol-5-yl]diazenyl]naphthalene-1,5-disulfonic acid;sulfur trioxide?

The IUPAC name of 3-[[2-[[5-cyano-4-methyl-2,6-bis(4-sulfoanilino)-3-pyridinyl]diazenyl]-4-naphthalen-2-yl-1,3-thiazol-5-yl]diazenyl]naphthalene-1,5-disulfonic acid;sulfur trioxide (CID 165028998) is 3-[[2-[[5-cyano-4-methyl-2,6-bis(4-sulfoanilino)-3-pyridinyl]diazenyl]-4-naphthalen-2-yl-1,3-thiazol-5-yl]diazenyl]naphthalene-1,5-disulfonic acid;sulfur trioxide.

What is the SMILES notation for 3-[[2-[[5-cyano-4-methyl-2,6-bis(4-sulfoanilino)-3-pyridinyl]diazenyl]-4-naphthalen-2-yl-1,3-thiazol-5-yl]diazenyl]naphthalene-1,5-disulfonic acid;sulfur trioxide?

The canonical SMILES for 3-[[2-[[5-cyano-4-methyl-2,6-bis(4-sulfoanilino)-3-pyridinyl]diazenyl]-4-naphthalen-2-yl-1,3-thiazol-5-yl]diazenyl]naphthalene-1,5-disulfonic acid;sulfur trioxide is Cc1c(C#N)c(Nc2ccc(S(=O)(=O)O)cc2)nc(Nc2ccc(S(=O)(=O)O)cc2)c1/N=N/c1nc(-c2ccc3ccccc3c2)c(/N=N/c2cc(S(=O)(=O)O)c3cccc(S(=O)(=O)O)c3c2)s1.O=S(=O)=O.

What is the InChIKey of 3-[[2-[[5-cyano-4-methyl-2,6-bis(4-sulfoanilino)-3-pyridinyl]diazenyl]-4-naphthalen-2-yl-1,3-thiazol-5-yl]diazenyl]naphthalene-1,5-disulfonic acid;sulfur trioxide?

The InChIKey is MIOMIRFNOBPOCG-SSKOPBENSA-N. The full InChI is InChI=1S/C42H29N9O12S5.O3S/c1-23-34(22-43)39(44-27-11-15-30(16-12-27)65(52,53)54)47-40(45-28-13-17-31(18-14-28)66(55,56)57)37(23)49-51-42-46-38(26-10-9-24-5-2-3-6-25(24)19-26)41(64-42)50-48-29-20-33-32(36(21-29)68(61,62)63)7-4-8-35(33)67(58,59)60;1-4(2)3/h2-21H,1H3,(H2,44,45,47)(H,52,53,54)(H,55,56,57)(H,58,59,60)(H,61,62,63);/b50-48+,51-49+;.

What are the key properties of 3-[[2-[[5-cyano-4-methyl-2,6-bis(4-sulfoanilino)-3-pyridinyl]diazenyl]-4-naphthalen-2-yl-1,3-thiazol-5-yl]diazenyl]naphthalene-1,5-disulfonic acid;sulfur trioxide?

3-[[2-[[5-cyano-4-methyl-2,6-bis(4-sulfoanilino)-3-pyridinyl]diazenyl]-4-naphthalen-2-yl-1,3-thiazol-5-yl]diazenyl]naphthalene-1,5-disulfonic acid;sulfur trioxide has a molecular weight of 1092.14 g/mol, XLogP of 8.99, 13 rotatable bonds, 6 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-[[5-cyano-4-methyl-2,6-bis(4-sulfoanilino)-3-pyridinyl]diazenyl]-4-naphthalen-2-yl-1,3-thiazol-5-yl]diazenyl]naphthalene-1,5-disulfonic acid;sulfur trioxide is sourced from PubChem (CID 165028998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).