(3Z)-5-acetamido-3-[[4-[3-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butylcarbamoyl]-4-hydroxynaphthalen-1-yl]oxyphenyl]hydrazinylidene]-4-oxonaphthalene-2,7-disulfonic acid;bis(pyridine)

C59H64N6O12S2 — CID 5485938

About (3Z)-5-acetamido-3-[[4-[3-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butylcarbamoyl]-4-hydroxynaphthalen-1-yl]oxyphenyl]hydrazinylidene]-4-oxonaphthalene-2,7-disulfonic acid;bis(pyridine)

(3Z)-5-acetamido-3-[[4-[3-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butylcarbamoyl]-4-hydroxynaphthalen-1-yl]oxyphenyl]hydrazinylidene]-4-oxonaphthalene-2,7-disulfonic acid;bis(pyridine) (PubChem CID 5485938) has the molecular formula C59H64N6O12S2 and a molecular weight of 1113.32 g/mol. Its IUPAC name is (3Z)-5-acetamido-3-[[4-[3-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butylcarbamoyl]-4-hydroxynaphthalen-1-yl]oxyphenyl]hydrazinylidene]-4-oxonaphthalene-2,7-disulfonic acid;bis(pyridine).

Molecular Properties

• Compound Name: (3Z)-5-acetamido-3-[[4-[3-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butylcarbamoyl]-4-hydroxynaphthalen-1-yl]oxyphenyl]hydrazinylidene]-4-oxonaphthalene-2,7-disulfonic acid;bis(pyridine)
• PubChem CID: 5485938
• Molecular Formula: C59H64N6O12S2
• Molecular Weight: 1113.32 g/mol
• Exact Mass: 1112.40
• IUPAC Name: (3Z)-5-acetamido-3-[[4-[3-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butylcarbamoyl]-4-hydroxynaphthalen-1-yl]oxyphenyl]hydrazinylidene]-4-oxonaphthalene-2,7-disulfonic acid;bis(pyridine)
• SMILES: CCC(C)(C)c1ccc(OCCCCNC(=O)c2cc(Oc3ccc(N/N=C4/C(=O)c5c(cc(S(=O)(=O)O)cc5NC(C)=O)C=C4S(=O)(=O)O)cc3)c3ccccc3c2O)c(C(C)(C)CC)c1.c1ccncc1.c1ccncc1
• InChI: InChI=1S/C49H54N4O12S2.2C5H5N/c1-8-48(4,5)31-16-21-40(38(26-31)49(6,7)9-2)64-23-13-12-22-50-47(57)37-28-41(35-14-10-11-15-36(35)45(37)55)65-33-19-17-32(18-20-33)52-53-44-42(67(61,62)63)25-30-24-34(66(58,59)60)27-39(51-29(3)54)43(30)46(44)56;2*1-2-4-6-5-3-1/h10-11,14-21,24-28,52,55H,8-9,12-13,22-23H2,1-7H3,(H,50,57)(H,51,54)(H,58,59,60)(H,61,62,63);2*1-5H/b53-44+
• InChIKey: DZHPUHUBFXPLES-IOPRIZFLSA-N
• XLogP: 11.56
• TPSA: 272.87 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 18
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1113.32
LogP ≤ 5	11.56
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'anil_OC_no_alk_B(4)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3Z)-5-acetamido-3-[[4-[3-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butylcarbamoyl]-4-hydroxynaphthalen-1-yl]oxyphenyl]hydrazinylidene]-4-oxonaphthalene-2,7-disulfonic acid;bis(pyridine)?

The IUPAC name of (3Z)-5-acetamido-3-[[4-[3-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butylcarbamoyl]-4-hydroxynaphthalen-1-yl]oxyphenyl]hydrazinylidene]-4-oxonaphthalene-2,7-disulfonic acid;bis(pyridine) (CID 5485938) is (3Z)-5-acetamido-3-[[4-[3-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butylcarbamoyl]-4-hydroxynaphthalen-1-yl]oxyphenyl]hydrazinylidene]-4-oxonaphthalene-2,7-disulfonic acid;bis(pyridine).

What is the SMILES notation for (3Z)-5-acetamido-3-[[4-[3-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butylcarbamoyl]-4-hydroxynaphthalen-1-yl]oxyphenyl]hydrazinylidene]-4-oxonaphthalene-2,7-disulfonic acid;bis(pyridine)?

The canonical SMILES for (3Z)-5-acetamido-3-[[4-[3-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butylcarbamoyl]-4-hydroxynaphthalen-1-yl]oxyphenyl]hydrazinylidene]-4-oxonaphthalene-2,7-disulfonic acid;bis(pyridine) is CCC(C)(C)c1ccc(OCCCCNC(=O)c2cc(Oc3ccc(N/N=C4/C(=O)c5c(cc(S(=O)(=O)O)cc5NC(C)=O)C=C4S(=O)(=O)O)cc3)c3ccccc3c2O)c(C(C)(C)CC)c1.c1ccncc1.c1ccncc1.

What is the InChIKey of (3Z)-5-acetamido-3-[[4-[3-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butylcarbamoyl]-4-hydroxynaphthalen-1-yl]oxyphenyl]hydrazinylidene]-4-oxonaphthalene-2,7-disulfonic acid;bis(pyridine)?

The InChIKey is DZHPUHUBFXPLES-IOPRIZFLSA-N. The full InChI is InChI=1S/C49H54N4O12S2.2C5H5N/c1-8-48(4,5)31-16-21-40(38(26-31)49(6,7)9-2)64-23-13-12-22-50-47(57)37-28-41(35-14-10-11-15-36(35)45(37)55)65-33-19-17-32(18-20-33)52-53-44-42(67(61,62)63)25-30-24-34(66(58,59)60)27-39(51-29(3)54)43(30)46(44)56;2*1-2-4-6-5-3-1/h10-11,14-21,24-28,52,55H,8-9,12-13,22-23H2,1-7H3,(H,50,57)(H,51,54)(H,58,59,60)(H,61,62,63);2*1-5H/b53-44+;;.

What are the key properties of (3Z)-5-acetamido-3-[[4-[3-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butylcarbamoyl]-4-hydroxynaphthalen-1-yl]oxyphenyl]hydrazinylidene]-4-oxonaphthalene-2,7-disulfonic acid;bis(pyridine)?

(3Z)-5-acetamido-3-[[4-[3-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butylcarbamoyl]-4-hydroxynaphthalen-1-yl]oxyphenyl]hydrazinylidene]-4-oxonaphthalene-2,7-disulfonic acid;bis(pyridine) has a molecular weight of 1113.32 g/mol, XLogP of 11.56, 18 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (3Z)-5-acetamido-3-[[4-[3-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butylcarbamoyl]-4-hydroxynaphthalen-1-yl]oxyphenyl]hydrazinylidene]-4-oxonaphthalene-2,7-disulfonic acid;bis(pyridine) is sourced from PubChem (CID 5485938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).