dodecyl (2Z,4E)-2-(benzenesulfonyl)-5-(dimethylamino)penta-2,4-dienoate;2-ethylhexyl (Z,4E)-2-cyano-4-(1-methylpyrrolidin-2-ylidene)but-2-enoate;1-O-ethyl 3-O-octyl (2E)-2-[(E)-3-(diethylamino)prop-2-enylidene]propanedioate;2-[2-(2-methoxyethoxy)ethoxy]ethyl (Z,4E)-2-cyano-4-(1-methylpyrrolidin-2-ylidene)but-2-enoate;nonyl (2E,4E)-2-cyano-5-(diethylamino)penta-2,4-dienoate;octyl (2Z,4E)-2-(benzenesulfonyl)-5-(diethylamino)penta-2,4-dienoate;phenyl (2Z,4E)-5-(dibutylamino)-2-(4-methylphenyl)sulfonylpenta-2,4-dienoate

C148H228N10O25S3 — CID 164975825

About dodecyl (2Z,4E)-2-(benzenesulfonyl)-5-(dimethylamino)penta-2,4-dienoate;2-ethylhexyl (Z,4E)-2-cyano-4-(1-methylpyrrolidin-2-ylidene)but-2-enoate;1-O-ethyl 3-O-octyl (2E)-2-[(E)-3-(diethylamino)prop-2-enylidene]propanedioate;2-[2-(2-methoxyethoxy)ethoxy]ethyl (Z,4E)-2-cyano-4-(1-methylpyrrolidin-2-ylidene)but-2-enoate;nonyl (2E,4E)-2-cyano-5-(diethylamino)penta-2,4-dienoate;octyl (2Z,4E)-2-(benzenesulfonyl)-5-(diethylamino)penta-2,4-dienoate;phenyl (2Z,4E)-5-(dibutylamino)-2-(4-methylphenyl)sulfonylpenta-2,4-dienoate

dodecyl (2Z,4E)-2-(benzenesulfonyl)-5-(dimethylamino)penta-2,4-dienoate;2-ethylhexyl (Z,4E)-2-cyano-4-(1-methylpyrrolidin-2-ylidene)but-2-enoate;1-O-ethyl 3-O-octyl (2E)-2-[(E)-3-(diethylamino)prop-2-enylidene]propanedioate;2-[2-(2-methoxyethoxy)ethoxy]ethyl (Z,4E)-2-cyano-4-(1-methylpyrrolidin-2-ylidene)but-2-enoate;nonyl (2E,4E)-2-cyano-5-(diethylamino)penta-2,4-dienoate;octyl (2Z,4E)-2-(benzenesulfonyl)-5-(diethylamino)penta-2,4-dienoate;phenyl (2Z,4E)-5-(dibutylamino)-2-(4-methylphenyl)sulfonylpenta-2,4-dienoate (PubChem CID 164975825) has the molecular formula C148H228N10O25S3 and a molecular weight of 2643.70 g/mol. Its IUPAC name is dodecyl (2Z,4E)-2-(benzenesulfonyl)-5-(dimethylamino)penta-2,4-dienoate;2-ethylhexyl (Z,4E)-2-cyano-4-(1-methylpyrrolidin-2-ylidene)but-2-enoate;1-O-ethyl 3-O-octyl (2E)-2-[(E)-3-(diethylamino)prop-2-enylidene]propanedioate;2-[2-(2-methoxyethoxy)ethoxy]ethyl (Z,4E)-2-cyano-4-(1-methylpyrrolidin-2-ylidene)but-2-enoate;nonyl (2E,4E)-2-cyano-5-(diethylamino)penta-2,4-dienoate;octyl (2Z,4E)-2-(benzenesulfonyl)-5-(diethylamino)penta-2,4-dienoate;phenyl (2Z,4E)-5-(dibutylamino)-2-(4-methylphenyl)sulfonylpenta-2,4-dienoate.

Molecular Properties

• Compound Name: dodecyl (2Z,4E)-2-(benzenesulfonyl)-5-(dimethylamino)penta-2,4-dienoate;2-ethylhexyl (Z,4E)-2-cyano-4-(1-methylpyrrolidin-2-ylidene)but-2-enoate;1-O-ethyl 3-O-octyl (2E)-2-[(E)-3-(diethylamino)prop-2-enylidene]propanedioate;2-[2-(2-methoxyethoxy)ethoxy]ethyl (Z,4E)-2-cyano-4-(1-methylpyrrolidin-2-ylidene)but-2-enoate;nonyl (2E,4E)-2-cyano-5-(diethylamino)penta-2,4-dienoate;octyl (2Z,4E)-2-(benzenesulfonyl)-5-(diethylamino)penta-2,4-dienoate;phenyl (2Z,4E)-5-(dibutylamino)-2-(4-methylphenyl)sulfonylpenta-2,4-dienoate
• PubChem CID: 164975825
• Molecular Formula: C148H228N10O25S3
• Molecular Weight: 2643.70 g/mol
• Exact Mass: 2641.60
• IUPAC Name: dodecyl (2Z,4E)-2-(benzenesulfonyl)-5-(dimethylamino)penta-2,4-dienoate;2-ethylhexyl (Z,4E)-2-cyano-4-(1-methylpyrrolidin-2-ylidene)but-2-enoate;1-O-ethyl 3-O-octyl (2E)-2-[(E)-3-(diethylamino)prop-2-enylidene]propanedioate;2-[2-(2-methoxyethoxy)ethoxy]ethyl (Z,4E)-2-cyano-4-(1-methylpyrrolidin-2-ylidene)but-2-enoate;nonyl (2E,4E)-2-cyano-5-(diethylamino)penta-2,4-dienoate;octyl (2Z,4E)-2-(benzenesulfonyl)-5-(diethylamino)penta-2,4-dienoate;phenyl (2Z,4E)-5-(dibutylamino)-2-(4-methylphenyl)sulfonylpenta-2,4-dienoate
• SMILES: CCCCC(CC)COC(=O)/C(C#N)=C\C=C1/CCCN1C.CCCCCCCCCCCCOC(=O)/C(=C/C=C/N(C)C)S(=O)(=O)c1ccccc1.CCCCCCCCCOC(=O)/C(C#N)=C/C=C/N(CC)CC.CCCCCCCCOC(=O)/C(=C/C=C/N(CC)CC)C(=O)OCC.CCCCCCCCOC(=O)/C(=C/C=C/N(CC)CC)S(=O)(=O)c1ccccc1.CCCCN(/C=C/C=C(/C(=O)Oc1ccccc1)S(=O)(=O)c1ccc(C)cc1)CCCC.COCCOCCOCCOC(=O)/C(C#N)=C\C=C1/CCCN1C
• InChI: InChI=1S/C26H33NO4S.C25H39NO4S.C23H35NO4S.C20H35NO4.C19H32N2O2.C18H28N2O2.C17H26N2O5/c1-4-6-19-27(20-7-5-2)21-11-14-25(26(28)31-23-12-9-8-10-13-23)32(29,30)24-17-15-22(3)16-18-24;1-4-5-6-7-8-9-10-11-12-16-22-30-25(27)24(20-17-21-26(2)3)31(28,29)23-18-14-13-15-19-23;1-4-7-8-9-10-14-20-28-23(25)22(18-15-19-24(5-2)6-3)29(26,27)21-16-12-11-13-17-21;1-5-9-10-11-12-13-17-25-20(23)18(19(22)24-8-4)15-14-16-21(6-2)7-3;1-4-7-8-9-10-11-12-16-23-19(22)18(17-20)14-13-15-21(5-2)6-3;1-4-6-8-15(5-2)14-22-18(21)16(13-19)10-11-17-9-7-12-20(17)3;1-19-7-3-4-16(19)6-5-15(14-18)17(20)24-13-12-23-11-10-22-9-8-21-2/h8-18,21H,4-7,19-20H2,1-3H3;13-15,17-21H,4-12,16,22H2,1-3H3;11-13,15-19H,4-10,14,20H2,1-3H3;14-16H,5-13,17H2,1-4H3;13-15H,4-12,16H2,1-3H3;10-11,15H,4-9,12,14H2,1-3H3;5-6H,3-4,7-13H2,1-2H3/b21-11+,25-14-;21-17+,24-20-;19-15+,22-18-;16-14+,18-15+;15-13+,18-14+;16-10-,17-11+;15-5-,16-6+
• InChIKey: DTLUOFHKSPSFLJ-IHDLAJMFSA-N
• XLogP: 30.56
• TPSA: 434.56 Ų
• H-Bond Acceptors: 35
• Rotatable Bonds: 88
• Heavy Atoms: 186
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2643.70
LogP ≤ 5	30.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	35

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of dodecyl (2Z,4E)-2-(benzenesulfonyl)-5-(dimethylamino)penta-2,4-dienoate;2-ethylhexyl (Z,4E)-2-cyano-4-(1-methylpyrrolidin-2-ylidene)but-2-enoate;1-O-ethyl 3-O-octyl (2E)-2-[(E)-3-(diethylamino)prop-2-enylidene]propanedioate;2-[2-(2-methoxyethoxy)ethoxy]ethyl (Z,4E)-2-cyano-4-(1-methylpyrrolidin-2-ylidene)but-2-enoate;nonyl (2E,4E)-2-cyano-5-(diethylamino)penta-2,4-dienoate;octyl (2Z,4E)-2-(benzenesulfonyl)-5-(diethylamino)penta-2,4-dienoate;phenyl (2Z,4E)-5-(dibutylamino)-2-(4-methylphenyl)sulfonylpenta-2,4-dienoate?

The IUPAC name of dodecyl (2Z,4E)-2-(benzenesulfonyl)-5-(dimethylamino)penta-2,4-dienoate;2-ethylhexyl (Z,4E)-2-cyano-4-(1-methylpyrrolidin-2-ylidene)but-2-enoate;1-O-ethyl 3-O-octyl (2E)-2-[(E)-3-(diethylamino)prop-2-enylidene]propanedioate;2-[2-(2-methoxyethoxy)ethoxy]ethyl (Z,4E)-2-cyano-4-(1-methylpyrrolidin-2-ylidene)but-2-enoate;nonyl (2E,4E)-2-cyano-5-(diethylamino)penta-2,4-dienoate;octyl (2Z,4E)-2-(benzenesulfonyl)-5-(diethylamino)penta-2,4-dienoate;phenyl (2Z,4E)-5-(dibutylamino)-2-(4-methylphenyl)sulfonylpenta-2,4-dienoate (CID 164975825) is dodecyl (2Z,4E)-2-(benzenesulfonyl)-5-(dimethylamino)penta-2,4-dienoate;2-ethylhexyl (Z,4E)-2-cyano-4-(1-methylpyrrolidin-2-ylidene)but-2-enoate;1-O-ethyl 3-O-octyl (2E)-2-[(E)-3-(diethylamino)prop-2-enylidene]propanedioate;2-[2-(2-methoxyethoxy)ethoxy]ethyl (Z,4E)-2-cyano-4-(1-methylpyrrolidin-2-ylidene)but-2-enoate;nonyl (2E,4E)-2-cyano-5-(diethylamino)penta-2,4-dienoate;octyl (2Z,4E)-2-(benzenesulfonyl)-5-(diethylamino)penta-2,4-dienoate;phenyl (2Z,4E)-5-(dibutylamino)-2-(4-methylphenyl)sulfonylpenta-2,4-dienoate.

What is the SMILES notation for dodecyl (2Z,4E)-2-(benzenesulfonyl)-5-(dimethylamino)penta-2,4-dienoate;2-ethylhexyl (Z,4E)-2-cyano-4-(1-methylpyrrolidin-2-ylidene)but-2-enoate;1-O-ethyl 3-O-octyl (2E)-2-[(E)-3-(diethylamino)prop-2-enylidene]propanedioate;2-[2-(2-methoxyethoxy)ethoxy]ethyl (Z,4E)-2-cyano-4-(1-methylpyrrolidin-2-ylidene)but-2-enoate;nonyl (2E,4E)-2-cyano-5-(diethylamino)penta-2,4-dienoate;octyl (2Z,4E)-2-(benzenesulfonyl)-5-(diethylamino)penta-2,4-dienoate;phenyl (2Z,4E)-5-(dibutylamino)-2-(4-methylphenyl)sulfonylpenta-2,4-dienoate?

The canonical SMILES for dodecyl (2Z,4E)-2-(benzenesulfonyl)-5-(dimethylamino)penta-2,4-dienoate;2-ethylhexyl (Z,4E)-2-cyano-4-(1-methylpyrrolidin-2-ylidene)but-2-enoate;1-O-ethyl 3-O-octyl (2E)-2-[(E)-3-(diethylamino)prop-2-enylidene]propanedioate;2-[2-(2-methoxyethoxy)ethoxy]ethyl (Z,4E)-2-cyano-4-(1-methylpyrrolidin-2-ylidene)but-2-enoate;nonyl (2E,4E)-2-cyano-5-(diethylamino)penta-2,4-dienoate;octyl (2Z,4E)-2-(benzenesulfonyl)-5-(diethylamino)penta-2,4-dienoate;phenyl (2Z,4E)-5-(dibutylamino)-2-(4-methylphenyl)sulfonylpenta-2,4-dienoate is CCCCC(CC)COC(=O)/C(C#N)=C\C=C1/CCCN1C.CCCCCCCCCCCCOC(=O)/C(=C/C=C/N(C)C)S(=O)(=O)c1ccccc1.CCCCCCCCCOC(=O)/C(C#N)=C/C=C/N(CC)CC.CCCCCCCCOC(=O)/C(=C/C=C/N(CC)CC)C(=O)OCC.CCCCCCCCOC(=O)/C(=C/C=C/N(CC)CC)S(=O)(=O)c1ccccc1.CCCCN(/C=C/C=C(/C(=O)Oc1ccccc1)S(=O)(=O)c1ccc(C)cc1)CCCC.COCCOCCOCCOC(=O)/C(C#N)=C\C=C1/CCCN1C.

What is the InChIKey of dodecyl (2Z,4E)-2-(benzenesulfonyl)-5-(dimethylamino)penta-2,4-dienoate;2-ethylhexyl (Z,4E)-2-cyano-4-(1-methylpyrrolidin-2-ylidene)but-2-enoate;1-O-ethyl 3-O-octyl (2E)-2-[(E)-3-(diethylamino)prop-2-enylidene]propanedioate;2-[2-(2-methoxyethoxy)ethoxy]ethyl (Z,4E)-2-cyano-4-(1-methylpyrrolidin-2-ylidene)but-2-enoate;nonyl (2E,4E)-2-cyano-5-(diethylamino)penta-2,4-dienoate;octyl (2Z,4E)-2-(benzenesulfonyl)-5-(diethylamino)penta-2,4-dienoate;phenyl (2Z,4E)-5-(dibutylamino)-2-(4-methylphenyl)sulfonylpenta-2,4-dienoate?

The InChIKey is DTLUOFHKSPSFLJ-IHDLAJMFSA-N. The full InChI is InChI=1S/C26H33NO4S.C25H39NO4S.C23H35NO4S.C20H35NO4.C19H32N2O2.C18H28N2O2.C17H26N2O5/c1-4-6-19-27(20-7-5-2)21-11-14-25(26(28)31-23-12-9-8-10-13-23)32(29,30)24-17-15-22(3)16-18-24;1-4-5-6-7-8-9-10-11-12-16-22-30-25(27)24(20-17-21-26(2)3)31(28,29)23-18-14-13-15-19-23;1-4-7-8-9-10-14-20-28-23(25)22(18-15-19-24(5-2)6-3)29(26,27)21-16-12-11-13-17-21;1-5-9-10-11-12-13-17-25-20(23)18(19(22)24-8-4)15-14-16-21(6-2)7-3;1-4-7-8-9-10-11-12-16-23-19(22)18(17-20)14-13-15-21(5-2)6-3;1-4-6-8-15(5-2)14-22-18(21)16(13-19)10-11-17-9-7-12-20(17)3;1-19-7-3-4-16(19)6-5-15(14-18)17(20)24-13-12-23-11-10-22-9-8-21-2/h8-18,21H,4-7,19-20H2,1-3H3;13-15,17-21H,4-12,16,22H2,1-3H3;11-13,15-19H,4-10,14,20H2,1-3H3;14-16H,5-13,17H2,1-4H3;13-15H,4-12,16H2,1-3H3;10-11,15H,4-9,12,14H2,1-3H3;5-6H,3-4,7-13H2,1-2H3/b21-11+,25-14-;21-17+,24-20-;19-15+,22-18-;16-14+,18-15+;15-13+,18-14+;16-10-,17-11+;15-5-,16-6+.

What are the key properties of dodecyl (2Z,4E)-2-(benzenesulfonyl)-5-(dimethylamino)penta-2,4-dienoate;2-ethylhexyl (Z,4E)-2-cyano-4-(1-methylpyrrolidin-2-ylidene)but-2-enoate;1-O-ethyl 3-O-octyl (2E)-2-[(E)-3-(diethylamino)prop-2-enylidene]propanedioate;2-[2-(2-methoxyethoxy)ethoxy]ethyl (Z,4E)-2-cyano-4-(1-methylpyrrolidin-2-ylidene)but-2-enoate;nonyl (2E,4E)-2-cyano-5-(diethylamino)penta-2,4-dienoate;octyl (2Z,4E)-2-(benzenesulfonyl)-5-(diethylamino)penta-2,4-dienoate;phenyl (2Z,4E)-5-(dibutylamino)-2-(4-methylphenyl)sulfonylpenta-2,4-dienoate?

dodecyl (2Z,4E)-2-(benzenesulfonyl)-5-(dimethylamino)penta-2,4-dienoate;2-ethylhexyl (Z,4E)-2-cyano-4-(1-methylpyrrolidin-2-ylidene)but-2-enoate;1-O-ethyl 3-O-octyl (2E)-2-[(E)-3-(diethylamino)prop-2-enylidene]propanedioate;2-[2-(2-methoxyethoxy)ethoxy]ethyl (Z,4E)-2-cyano-4-(1-methylpyrrolidin-2-ylidene)but-2-enoate;nonyl (2E,4E)-2-cyano-5-(diethylamino)penta-2,4-dienoate;octyl (2Z,4E)-2-(benzenesulfonyl)-5-(diethylamino)penta-2,4-dienoate;phenyl (2Z,4E)-5-(dibutylamino)-2-(4-methylphenyl)sulfonylpenta-2,4-dienoate has a molecular weight of 2643.70 g/mol, XLogP of 30.56, 88 rotatable bonds, 0 hydrogen bond donors, and 35 hydrogen bond acceptors.

Where does this data come from?

All data for dodecyl (2Z,4E)-2-(benzenesulfonyl)-5-(dimethylamino)penta-2,4-dienoate;2-ethylhexyl (Z,4E)-2-cyano-4-(1-methylpyrrolidin-2-ylidene)but-2-enoate;1-O-ethyl 3-O-octyl (2E)-2-[(E)-3-(diethylamino)prop-2-enylidene]propanedioate;2-[2-(2-methoxyethoxy)ethoxy]ethyl (Z,4E)-2-cyano-4-(1-methylpyrrolidin-2-ylidene)but-2-enoate;nonyl (2E,4E)-2-cyano-5-(diethylamino)penta-2,4-dienoate;octyl (2Z,4E)-2-(benzenesulfonyl)-5-(diethylamino)penta-2,4-dienoate;phenyl (2Z,4E)-5-(dibutylamino)-2-(4-methylphenyl)sulfonylpenta-2,4-dienoate is sourced from PubChem (CID 164975825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).