4-acetamido-6-[[4-[3-[4-(2,4-dimethylphenoxy)butylcarbamoyl]-4-hydroxynaphthalen-1-yl]oxyphenyl]diazenyl]-5-hydroxy-7-methylnaphthalene-2-sulfonic acid;N-[4-[(4-cyanophenyl)carbamoylamino]-5-hydroxy-2-(4-methylphenoxy)phenyl]-2-(2,4-dimethylphenoxy)propanamide;2,5-dichloro-4-[4-[[4-[3-[4-(2,4-dimethylphenoxy)butylcarbamoyl]-4-hydroxynaphthalen-1-yl]oxyphenyl]diazenyl]-3-methyl-5-oxo-4H-pyrazol-1-yl]benzenesulfonic acid;3-(diisocyanomethylidene)-N-[3-(2-ethylhexoxy)propyl]-5,5-dimethylcyclohexen-1-amine;N-[4-(2,4-dimethylphenoxy)butyl]-1-hydroxy-5-methylnaphthalene-2-carboxamide

C159H167Cl2N17O26S2 — CID 136656017

About 4-acetamido-6-[[4-[3-[4-(2,4-dimethylphenoxy)butylcarbamoyl]-4-hydroxynaphthalen-1-yl]oxyphenyl]diazenyl]-5-hydroxy-7-methylnaphthalene-2-sulfonic acid;N-[4-[(4-cyanophenyl)carbamoylamino]-5-hydroxy-2-(4-methylphenoxy)phenyl]-2-(2,4-dimethylphenoxy)propanamide;2,5-dichloro-4-[4-[[4-[3-[4-(2,4-dimethylphenoxy)butylcarbamoyl]-4-hydroxynaphthalen-1-yl]oxyphenyl]diazenyl]-3-methyl-5-oxo-4H-pyrazol-1-yl]benzenesulfonic acid;3-(diisocyanomethylidene)-N-[3-(2-ethylhexoxy)propyl]-5,5-dimethylcyclohexen-1-amine;N-[4-(2,4-dimethylphenoxy)butyl]-1-hydroxy-5-methylnaphthalene-2-carboxamide

4-acetamido-6-[[4-[3-[4-(2,4-dimethylphenoxy)butylcarbamoyl]-4-hydroxynaphthalen-1-yl]oxyphenyl]diazenyl]-5-hydroxy-7-methylnaphthalene-2-sulfonic acid;N-[4-[(4-cyanophenyl)carbamoylamino]-5-hydroxy-2-(4-methylphenoxy)phenyl]-2-(2,4-dimethylphenoxy)propanamide;2,5-dichloro-4-[4-[[4-[3-[4-(2,4-dimethylphenoxy)butylcarbamoyl]-4-hydroxynaphthalen-1-yl]oxyphenyl]diazenyl]-3-methyl-5-oxo-4H-pyrazol-1-yl]benzenesulfonic acid;3-(diisocyanomethylidene)-N-[3-(2-ethylhexoxy)propyl]-5,5-dimethylcyclohexen-1-amine;N-[4-(2,4-dimethylphenoxy)butyl]-1-hydroxy-5-methylnaphthalene-2-carboxamide (PubChem CID 136656017) has the molecular formula C159H167Cl2N17O26S2 and a molecular weight of 2867.22 g/mol. Its IUPAC name is 4-acetamido-6-[[4-[3-[4-(2,4-dimethylphenoxy)butylcarbamoyl]-4-hydroxynaphthalen-1-yl]oxyphenyl]diazenyl]-5-hydroxy-7-methylnaphthalene-2-sulfonic acid;N-[4-[(4-cyanophenyl)carbamoylamino]-5-hydroxy-2-(4-methylphenoxy)phenyl]-2-(2,4-dimethylphenoxy)propanamide;2,5-dichloro-4-[4-[[4-[3-[4-(2,4-dimethylphenoxy)butylcarbamoyl]-4-hydroxynaphthalen-1-yl]oxyphenyl]diazenyl]-3-methyl-5-oxo-4H-pyrazol-1-yl]benzenesulfonic acid;3-(diisocyanomethylidene)-N-[3-(2-ethylhexoxy)propyl]-5,5-dimethylcyclohexen-1-amine;N-[4-(2,4-dimethylphenoxy)butyl]-1-hydroxy-5-methylnaphthalene-2-carboxamide.

Molecular Properties

• Compound Name: 4-acetamido-6-[[4-[3-[4-(2,4-dimethylphenoxy)butylcarbamoyl]-4-hydroxynaphthalen-1-yl]oxyphenyl]diazenyl]-5-hydroxy-7-methylnaphthalene-2-sulfonic acid;N-[4-[(4-cyanophenyl)carbamoylamino]-5-hydroxy-2-(4-methylphenoxy)phenyl]-2-(2,4-dimethylphenoxy)propanamide;2,5-dichloro-4-[4-[[4-[3-[4-(2,4-dimethylphenoxy)butylcarbamoyl]-4-hydroxynaphthalen-1-yl]oxyphenyl]diazenyl]-3-methyl-5-oxo-4H-pyrazol-1-yl]benzenesulfonic acid;3-(diisocyanomethylidene)-N-[3-(2-ethylhexoxy)propyl]-5,5-dimethylcyclohexen-1-amine;N-[4-(2,4-dimethylphenoxy)butyl]-1-hydroxy-5-methylnaphthalene-2-carboxamide
• PubChem CID: 136656017
• Molecular Formula: C159H167Cl2N17O26S2
• Molecular Weight: 2867.22 g/mol
• Exact Mass: 2864.11
• IUPAC Name: 4-acetamido-6-[[4-[3-[4-(2,4-dimethylphenoxy)butylcarbamoyl]-4-hydroxynaphthalen-1-yl]oxyphenyl]diazenyl]-5-hydroxy-7-methylnaphthalene-2-sulfonic acid;N-[4-[(4-cyanophenyl)carbamoylamino]-5-hydroxy-2-(4-methylphenoxy)phenyl]-2-(2,4-dimethylphenoxy)propanamide;2,5-dichloro-4-[4-[[4-[3-[4-(2,4-dimethylphenoxy)butylcarbamoyl]-4-hydroxynaphthalen-1-yl]oxyphenyl]diazenyl]-3-methyl-5-oxo-4H-pyrazol-1-yl]benzenesulfonic acid;3-(diisocyanomethylidene)-N-[3-(2-ethylhexoxy)propyl]-5,5-dimethylcyclohexen-1-amine;N-[4-(2,4-dimethylphenoxy)butyl]-1-hydroxy-5-methylnaphthalene-2-carboxamide
• SMILES: CC(=O)Nc1cc(S(=O)(=O)O)cc2cc(C)c(/N=N/c3ccc(Oc4cc(C(=O)NCCCCOc5ccc(C)cc5C)c(O)c5ccccc45)cc3)c(O)c12.CC1=NN(c2cc(Cl)c(S(=O)(=O)O)cc2Cl)C(=O)C1/N=N/c1ccc(Oc2cc(C(=O)NCCCCOc3ccc(C)cc3C)c(O)c3ccccc23)cc1.Cc1ccc(OCCCCNC(=O)c2ccc3c(C)cccc3c2O)c(C)c1.Cc1ccc(Oc2cc(NC(=O)Nc3ccc(C#N)cc3)c(O)cc2NC(=O)C(C)Oc2ccc(C)cc2C)cc1.[C-]#[N+]C([N+]#[C-])=C1C=C(NCCCOCC(CC)CCCC)CC(C)(C)C1
• InChI: InChI=1S/C42H40N4O9S.C39H35Cl2N5O8S.C32H30N4O5.C24H27NO3.C22H35N3O/c1-24-11-16-36(25(2)19-24)54-18-8-7-17-43-42(50)34-23-37(32-9-5-6-10-33(32)40(34)48)55-30-14-12-29(13-15-30)45-46-39-26(3)20-28-21-31(56(51,52)53)22-35(44-27(4)47)38(28)41(39)49;1-22-10-15-33(23(2)18-22)53-17-7-6-16-42-38(48)29-19-34(27-8-4-5-9-28(27)37(29)47)54-26-13-11-25(12-14-26)43-44-36-24(3)45-46(39(36)49)32-20-31(41)35(21-30(32)40)55(50,51)52;1-19-5-12-25(13-6-19)41-30-17-26(36-32(39)34-24-10-8-23(18-33)9-11-24)28(37)16-27(30)35-31(38)22(4)40-29-14-7-20(2)15-21(29)3;1-16-9-12-22(18(3)15-16)28-14-5-4-13-25-24(27)21-11-10-19-17(2)7-6-8-20(19)23(21)26;1-7-9-11-18(8-2)17-26-13-10-12-25-20-14-19(21(23-5)24-6)15-22(3,4)16-20/h5-6,9-16,19-23,48-49H,7-8,17-18H2,1-4H3,(H,43,50)(H,44,47)(H,51,52,53);4-5,8-15,18-21,36,47H,6-7,16-17H2,1-3H3,(H,42,48)(H,50,51,52);5-17,22,37H,1-4H3,(H,35,38)(H2,34,36,39);6-12,15,26H,4-5,13-14H2,1-3H3,(H,25,27);14,18,25H,7-13,15-17H2,1-4H3/b46-45+;44-43+
• InChIKey: CIYDEOODNCZKHF-ULFMTLMOSA-N
• XLogP: 36.35
• TPSA: 597.01 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 31
• Rotatable Bonds: 52
• Heavy Atoms: 206
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2867.22
LogP ≤ 5	36.35
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-acetamido-6-[[4-[3-[4-(2,4-dimethylphenoxy)butylcarbamoyl]-4-hydroxynaphthalen-1-yl]oxyphenyl]diazenyl]-5-hydroxy-7-methylnaphthalene-2-sulfonic acid;N-[4-[(4-cyanophenyl)carbamoylamino]-5-hydroxy-2-(4-methylphenoxy)phenyl]-2-(2,4-dimethylphenoxy)propanamide;2,5-dichloro-4-[4-[[4-[3-[4-(2,4-dimethylphenoxy)butylcarbamoyl]-4-hydroxynaphthalen-1-yl]oxyphenyl]diazenyl]-3-methyl-5-oxo-4H-pyrazol-1-yl]benzenesulfonic acid;3-(diisocyanomethylidene)-N-[3-(2-ethylhexoxy)propyl]-5,5-dimethylcyclohexen-1-amine;N-[4-(2,4-dimethylphenoxy)butyl]-1-hydroxy-5-methylnaphthalene-2-carboxamide?

The IUPAC name of 4-acetamido-6-[[4-[3-[4-(2,4-dimethylphenoxy)butylcarbamoyl]-4-hydroxynaphthalen-1-yl]oxyphenyl]diazenyl]-5-hydroxy-7-methylnaphthalene-2-sulfonic acid;N-[4-[(4-cyanophenyl)carbamoylamino]-5-hydroxy-2-(4-methylphenoxy)phenyl]-2-(2,4-dimethylphenoxy)propanamide;2,5-dichloro-4-[4-[[4-[3-[4-(2,4-dimethylphenoxy)butylcarbamoyl]-4-hydroxynaphthalen-1-yl]oxyphenyl]diazenyl]-3-methyl-5-oxo-4H-pyrazol-1-yl]benzenesulfonic acid;3-(diisocyanomethylidene)-N-[3-(2-ethylhexoxy)propyl]-5,5-dimethylcyclohexen-1-amine;N-[4-(2,4-dimethylphenoxy)butyl]-1-hydroxy-5-methylnaphthalene-2-carboxamide (CID 136656017) is 4-acetamido-6-[[4-[3-[4-(2,4-dimethylphenoxy)butylcarbamoyl]-4-hydroxynaphthalen-1-yl]oxyphenyl]diazenyl]-5-hydroxy-7-methylnaphthalene-2-sulfonic acid;N-[4-[(4-cyanophenyl)carbamoylamino]-5-hydroxy-2-(4-methylphenoxy)phenyl]-2-(2,4-dimethylphenoxy)propanamide;2,5-dichloro-4-[4-[[4-[3-[4-(2,4-dimethylphenoxy)butylcarbamoyl]-4-hydroxynaphthalen-1-yl]oxyphenyl]diazenyl]-3-methyl-5-oxo-4H-pyrazol-1-yl]benzenesulfonic acid;3-(diisocyanomethylidene)-N-[3-(2-ethylhexoxy)propyl]-5,5-dimethylcyclohexen-1-amine;N-[4-(2,4-dimethylphenoxy)butyl]-1-hydroxy-5-methylnaphthalene-2-carboxamide.

What is the SMILES notation for 4-acetamido-6-[[4-[3-[4-(2,4-dimethylphenoxy)butylcarbamoyl]-4-hydroxynaphthalen-1-yl]oxyphenyl]diazenyl]-5-hydroxy-7-methylnaphthalene-2-sulfonic acid;N-[4-[(4-cyanophenyl)carbamoylamino]-5-hydroxy-2-(4-methylphenoxy)phenyl]-2-(2,4-dimethylphenoxy)propanamide;2,5-dichloro-4-[4-[[4-[3-[4-(2,4-dimethylphenoxy)butylcarbamoyl]-4-hydroxynaphthalen-1-yl]oxyphenyl]diazenyl]-3-methyl-5-oxo-4H-pyrazol-1-yl]benzenesulfonic acid;3-(diisocyanomethylidene)-N-[3-(2-ethylhexoxy)propyl]-5,5-dimethylcyclohexen-1-amine;N-[4-(2,4-dimethylphenoxy)butyl]-1-hydroxy-5-methylnaphthalene-2-carboxamide?

The canonical SMILES for 4-acetamido-6-[[4-[3-[4-(2,4-dimethylphenoxy)butylcarbamoyl]-4-hydroxynaphthalen-1-yl]oxyphenyl]diazenyl]-5-hydroxy-7-methylnaphthalene-2-sulfonic acid;N-[4-[(4-cyanophenyl)carbamoylamino]-5-hydroxy-2-(4-methylphenoxy)phenyl]-2-(2,4-dimethylphenoxy)propanamide;2,5-dichloro-4-[4-[[4-[3-[4-(2,4-dimethylphenoxy)butylcarbamoyl]-4-hydroxynaphthalen-1-yl]oxyphenyl]diazenyl]-3-methyl-5-oxo-4H-pyrazol-1-yl]benzenesulfonic acid;3-(diisocyanomethylidene)-N-[3-(2-ethylhexoxy)propyl]-5,5-dimethylcyclohexen-1-amine;N-[4-(2,4-dimethylphenoxy)butyl]-1-hydroxy-5-methylnaphthalene-2-carboxamide is CC(=O)Nc1cc(S(=O)(=O)O)cc2cc(C)c(/N=N/c3ccc(Oc4cc(C(=O)NCCCCOc5ccc(C)cc5C)c(O)c5ccccc45)cc3)c(O)c12.CC1=NN(c2cc(Cl)c(S(=O)(=O)O)cc2Cl)C(=O)C1/N=N/c1ccc(Oc2cc(C(=O)NCCCCOc3ccc(C)cc3C)c(O)c3ccccc23)cc1.Cc1ccc(OCCCCNC(=O)c2ccc3c(C)cccc3c2O)c(C)c1.Cc1ccc(Oc2cc(NC(=O)Nc3ccc(C#N)cc3)c(O)cc2NC(=O)C(C)Oc2ccc(C)cc2C)cc1.[C-]#[N+]C([N+]#[C-])=C1C=C(NCCCOCC(CC)CCCC)CC(C)(C)C1.

What is the InChIKey of 4-acetamido-6-[[4-[3-[4-(2,4-dimethylphenoxy)butylcarbamoyl]-4-hydroxynaphthalen-1-yl]oxyphenyl]diazenyl]-5-hydroxy-7-methylnaphthalene-2-sulfonic acid;N-[4-[(4-cyanophenyl)carbamoylamino]-5-hydroxy-2-(4-methylphenoxy)phenyl]-2-(2,4-dimethylphenoxy)propanamide;2,5-dichloro-4-[4-[[4-[3-[4-(2,4-dimethylphenoxy)butylcarbamoyl]-4-hydroxynaphthalen-1-yl]oxyphenyl]diazenyl]-3-methyl-5-oxo-4H-pyrazol-1-yl]benzenesulfonic acid;3-(diisocyanomethylidene)-N-[3-(2-ethylhexoxy)propyl]-5,5-dimethylcyclohexen-1-amine;N-[4-(2,4-dimethylphenoxy)butyl]-1-hydroxy-5-methylnaphthalene-2-carboxamide?

The InChIKey is CIYDEOODNCZKHF-ULFMTLMOSA-N. The full InChI is InChI=1S/C42H40N4O9S.C39H35Cl2N5O8S.C32H30N4O5.C24H27NO3.C22H35N3O/c1-24-11-16-36(25(2)19-24)54-18-8-7-17-43-42(50)34-23-37(32-9-5-6-10-33(32)40(34)48)55-30-14-12-29(13-15-30)45-46-39-26(3)20-28-21-31(56(51,52)53)22-35(44-27(4)47)38(28)41(39)49;1-22-10-15-33(23(2)18-22)53-17-7-6-16-42-38(48)29-19-34(27-8-4-5-9-28(27)37(29)47)54-26-13-11-25(12-14-26)43-44-36-24(3)45-46(39(36)49)32-20-31(41)35(21-30(32)40)55(50,51)52;1-19-5-12-25(13-6-19)41-30-17-26(36-32(39)34-24-10-8-23(18-33)9-11-24)28(37)16-27(30)35-31(38)22(4)40-29-14-7-20(2)15-21(29)3;1-16-9-12-22(18(3)15-16)28-14-5-4-13-25-24(27)21-11-10-19-17(2)7-6-8-20(19)23(21)26;1-7-9-11-18(8-2)17-26-13-10-12-25-20-14-19(21(23-5)24-6)15-22(3,4)16-20/h5-6,9-16,19-23,48-49H,7-8,17-18H2,1-4H3,(H,43,50)(H,44,47)(H,51,52,53);4-5,8-15,18-21,36,47H,6-7,16-17H2,1-3H3,(H,42,48)(H,50,51,52);5-17,22,37H,1-4H3,(H,35,38)(H2,34,36,39);6-12,15,26H,4-5,13-14H2,1-3H3,(H,25,27);14,18,25H,7-13,15-17H2,1-4H3/b46-45+;44-43+;;;.

What are the key properties of 4-acetamido-6-[[4-[3-[4-(2,4-dimethylphenoxy)butylcarbamoyl]-4-hydroxynaphthalen-1-yl]oxyphenyl]diazenyl]-5-hydroxy-7-methylnaphthalene-2-sulfonic acid;N-[4-[(4-cyanophenyl)carbamoylamino]-5-hydroxy-2-(4-methylphenoxy)phenyl]-2-(2,4-dimethylphenoxy)propanamide;2,5-dichloro-4-[4-[[4-[3-[4-(2,4-dimethylphenoxy)butylcarbamoyl]-4-hydroxynaphthalen-1-yl]oxyphenyl]diazenyl]-3-methyl-5-oxo-4H-pyrazol-1-yl]benzenesulfonic acid;3-(diisocyanomethylidene)-N-[3-(2-ethylhexoxy)propyl]-5,5-dimethylcyclohexen-1-amine;N-[4-(2,4-dimethylphenoxy)butyl]-1-hydroxy-5-methylnaphthalene-2-carboxamide?

4-acetamido-6-[[4-[3-[4-(2,4-dimethylphenoxy)butylcarbamoyl]-4-hydroxynaphthalen-1-yl]oxyphenyl]diazenyl]-5-hydroxy-7-methylnaphthalene-2-sulfonic acid;N-[4-[(4-cyanophenyl)carbamoylamino]-5-hydroxy-2-(4-methylphenoxy)phenyl]-2-(2,4-dimethylphenoxy)propanamide;2,5-dichloro-4-[4-[[4-[3-[4-(2,4-dimethylphenoxy)butylcarbamoyl]-4-hydroxynaphthalen-1-yl]oxyphenyl]diazenyl]-3-methyl-5-oxo-4H-pyrazol-1-yl]benzenesulfonic acid;3-(diisocyanomethylidene)-N-[3-(2-ethylhexoxy)propyl]-5,5-dimethylcyclohexen-1-amine;N-[4-(2,4-dimethylphenoxy)butyl]-1-hydroxy-5-methylnaphthalene-2-carboxamide has a molecular weight of 2867.22 g/mol, XLogP of 36.35, 52 rotatable bonds, 15 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for 4-acetamido-6-[[4-[3-[4-(2,4-dimethylphenoxy)butylcarbamoyl]-4-hydroxynaphthalen-1-yl]oxyphenyl]diazenyl]-5-hydroxy-7-methylnaphthalene-2-sulfonic acid;N-[4-[(4-cyanophenyl)carbamoylamino]-5-hydroxy-2-(4-methylphenoxy)phenyl]-2-(2,4-dimethylphenoxy)propanamide;2,5-dichloro-4-[4-[[4-[3-[4-(2,4-dimethylphenoxy)butylcarbamoyl]-4-hydroxynaphthalen-1-yl]oxyphenyl]diazenyl]-3-methyl-5-oxo-4H-pyrazol-1-yl]benzenesulfonic acid;3-(diisocyanomethylidene)-N-[3-(2-ethylhexoxy)propyl]-5,5-dimethylcyclohexen-1-amine;N-[4-(2,4-dimethylphenoxy)butyl]-1-hydroxy-5-methylnaphthalene-2-carboxamide is sourced from PubChem (CID 136656017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).