[2,4-bis(2,2-dimethylpropyl)phenyl] (2Z,4E)-5-(dibutylamino)-2-naphthalen-1-ylsulfonylpenta-2,4-dienoate;dodecyl (2Z,4E)-2-(benzenesulfonyl)-5-(dimethylamino)penta-2,4-dienoate;bis(octyl (2Z,4E)-2-(benzenesulfonyl)-5-(diethylamino)penta-2,4-dienoate)

C110H162N4O16S4 — CID 165022163

IUPAC[2,4-bis(2,2-dimethylpropyl)phenyl] (2Z,4E)-5-(dibutylamino)-2-naphthalen-1-ylsulfonylpenta-2,4-dienoate;dodecyl (2Z,4E)-2-(benzenesulfonyl)-5-(dimethylamino)penta-2,4-dienoate;bis(octyl (2Z,4E)-2-(benzenesulfonyl)-5-(diethylamino)penta-2,4-dienoate)
SMILESCCCCCCCCCCCCOC(=O)/C(=C/C=C/N(C)C)S(=O)(=O)c1ccccc1.CCCCCCCCOC(=O)/C(=C/C=C/N(CC)CC)S(=O)(=O)c1ccccc1.CCCCCCCCOC(=O)/C(=C/C=C/N(CC)CC)S(=O)(=O)c1ccccc1.CCCCN(/C=C/C=C(/C(=O)Oc1ccc(CC(C)(C)C)cc1CC(C)(C)C)S(=O)(=O)c1cccc2ccccc12)CCCC
InChIInChI=1S/C39H53NO4S.C25H39NO4S.2C23H35NO4S/c1-9-11-24-40(25-12-10-2)26-16-21-36(45(42,43)35-20-15-18-31-17-13-14-19-33(31)35)37(41)44-34-23-22-30(28-38(3,4)5)27-32(34)29-39(6,7)8;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;2*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/h13-23,26-27H,9-12,24-25,28-29H2,1-8H3;13-15,17-21H,4-12,16,22H2,1-3H3;2*11-13,15-19H,4-10,14,20H2,1-3H3/b26-16+,36-21-;21-17+,24-20-;2*19-15+,22-18-
InChIKeyLIDFLVPBLWWBDB-BJMGMTAXSA-N
MW1924.79 g/mol
LogP25.79
Rot. Bonds58

About [2,4-bis(2,2-dimethylpropyl)phenyl] (2Z,4E)-5-(dibutylamino)-2-naphthalen-1-ylsulfonylpenta-2,4-dienoate;dodecyl (2Z,4E)-2-(benzenesulfonyl)-5-(dimethylamino)penta-2,4-dienoate;bis(octyl (2Z,4E)-2-(benzenesulfonyl)-5-(diethylamino)penta-2,4-dienoate)

[2,4-bis(2,2-dimethylpropyl)phenyl] (2Z,4E)-5-(dibutylamino)-2-naphthalen-1-ylsulfonylpenta-2,4-dienoate;dodecyl (2Z,4E)-2-(benzenesulfonyl)-5-(dimethylamino)penta-2,4-dienoate;bis(octyl (2Z,4E)-2-(benzenesulfonyl)-5-(diethylamino)penta-2,4-dienoate) (PubChem CID 165022163) has the molecular formula C110H162N4O16S4 and a molecular weight of 1924.79 g/mol. Its IUPAC name is [2,4-bis(2,2-dimethylpropyl)phenyl] (2Z,4E)-5-(dibutylamino)-2-naphthalen-1-ylsulfonylpenta-2,4-dienoate;dodecyl (2Z,4E)-2-(benzenesulfonyl)-5-(dimethylamino)penta-2,4-dienoate;bis(octyl (2Z,4E)-2-(benzenesulfonyl)-5-(diethylamino)penta-2,4-dienoate).

Molecular Properties

Compound Name[2,4-bis(2,2-dimethylpropyl)phenyl] (2Z,4E)-5-(dibutylamino)-2-naphthalen-1-ylsulfonylpenta-2,4-dienoate;dodecyl (2Z,4E)-2-(benzenesulfonyl)-5-(dimethylamino)penta-2,4-dienoate;bis(octyl (2Z,4E)-2-(benzenesulfonyl)-5-(diethylamino)penta-2,4-dienoate)
PubChem CID165022163
Molecular FormulaC110H162N4O16S4
Molecular Weight1924.79 g/mol
Exact Mass1923.09
IUPAC Name[2,4-bis(2,2-dimethylpropyl)phenyl] (2Z,4E)-5-(dibutylamino)-2-naphthalen-1-ylsulfonylpenta-2,4-dienoate;dodecyl (2Z,4E)-2-(benzenesulfonyl)-5-(dimethylamino)penta-2,4-dienoate;bis(octyl (2Z,4E)-2-(benzenesulfonyl)-5-(diethylamino)penta-2,4-dienoate)
SMILESCCCCCCCCCCCCOC(=O)/C(=C/C=C/N(C)C)S(=O)(=O)c1ccccc1.CCCCCCCCOC(=O)/C(=C/C=C/N(CC)CC)S(=O)(=O)c1ccccc1.CCCCCCCCOC(=O)/C(=C/C=C/N(CC)CC)S(=O)(=O)c1ccccc1.CCCCN(/C=C/C=C(/C(=O)Oc1ccc(CC(C)(C)C)cc1CC(C)(C)C)S(=O)(=O)c1cccc2ccccc12)CCCC
InChIInChI=1S/C39H53NO4S.C25H39NO4S.2C23H35NO4S/c1-9-11-24-40(25-12-10-2)26-16-21-36(45(42,43)35-20-15-18-31-17-13-14-19-33(31)35)37(41)44-34-23-22-30(28-38(3,4)5)27-32(34)29-39(6,7)8;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;2*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/h13-23,26-27H,9-12,24-25,28-29H2,1-8H3;13-15,17-21H,4-12,16,22H2,1-3H3;2*11-13,15-19H,4-10,14,20H2,1-3H3/b26-16+,36-21-;21-17+,24-20-;2*19-15+,22-18-
InChIKeyLIDFLVPBLWWBDB-BJMGMTAXSA-N
XLogP25.79
TPSA254.72 Ų
H-Bond Donors
H-Bond Acceptors20
Rotatable Bonds58
Heavy Atoms134
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001924.79
LogP ≤ 525.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze [2,4-bis(2,2-dimethylpropyl)phenyl] (2Z,4E)-5-(dibutylamino)-2-naphthalen-1-ylsulfonylpenta-2,4-dienoate;dodecyl (2Z,4E)-2-(benzenesulfonyl)-5-(dimethylamino)penta-2,4-dienoate;bis(octyl (2Z,4E)-2-(benzenesulfonyl)-5-(diethylamino)penta-2,4-dienoate) with MolForge

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Related Compounds

octyl 2-(benzenesulfonyl)-5-(diethylamino)penta-2,4-dienoate
CID 59996529
octyl (2Z,4E)-2-(benzenesulfonyl)-5-(diethylamino)penta-2,4-dienoate;1,1,3,3-tetramethoxypropane;toluene
CID 159229810
ethyl 2-(benzenesulfonyl)-5-(diethylamino)penta-2,4-dienoate
CID 58911992
heptyl 2-(benzenesulfonyl)-5-carbazol-9-ylpenta-2,4-dienoate
CID 76653749
octyl (2Z,4E)-2-benzyl-5-(diethylamino)penta-2,4-dienoate
CID 54397990
2-ethylhexyl (2E,4E)-2-(benzenesulfonyl)-5-(diethylamino)penta-2,4-dienoate
CID 58175116
[(2Z,4E)-2-(benzenesulfonyl)-5-[benzyl-[6-[benzyl-[(1E,3Z)-5-octoxy-5-oxo-4-phenylsulfanylpenta-1,3-dienyl]amino]hexyl]amino]penta-2,4-dienoyl]oxythallium
CID 143968141
ethyl 2-(benzenesulfonyl)-5-[ethyl(2-hydroxyethyl)amino]penta-2,4-dienoate
CID 54395439
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
octyl (E)-2-(benzenesulfonyl)-5-(diethylamino)-4-methylpent-2-enoate
CID 139470248
octyl 2-(benzenesulfonyl)prop-2-enoate
CID 89351814
octyl (2E,4E)-2-(benzenesulfonyl)-5-[4-[(1Z,3E)-4-benzyl-5-octylperoxypenta-1,3-dienyl]piperazin-1-yl]penta-2,4-dienoate
CID 59971621

Frequently Asked Questions

What is the IUPAC name of [2,4-bis(2,2-dimethylpropyl)phenyl] (2Z,4E)-5-(dibutylamino)-2-naphthalen-1-ylsulfonylpenta-2,4-dienoate;dodecyl (2Z,4E)-2-(benzenesulfonyl)-5-(dimethylamino)penta-2,4-dienoate;bis(octyl (2Z,4E)-2-(benzenesulfonyl)-5-(diethylamino)penta-2,4-dienoate)?
The IUPAC name of [2,4-bis(2,2-dimethylpropyl)phenyl] (2Z,4E)-5-(dibutylamino)-2-naphthalen-1-ylsulfonylpenta-2,4-dienoate;dodecyl (2Z,4E)-2-(benzenesulfonyl)-5-(dimethylamino)penta-2,4-dienoate;bis(octyl (2Z,4E)-2-(benzenesulfonyl)-5-(diethylamino)penta-2,4-dienoate) (CID 165022163) is [2,4-bis(2,2-dimethylpropyl)phenyl] (2Z,4E)-5-(dibutylamino)-2-naphthalen-1-ylsulfonylpenta-2,4-dienoate;dodecyl (2Z,4E)-2-(benzenesulfonyl)-5-(dimethylamino)penta-2,4-dienoate;bis(octyl (2Z,4E)-2-(benzenesulfonyl)-5-(diethylamino)penta-2,4-dienoate).
What is the SMILES notation for [2,4-bis(2,2-dimethylpropyl)phenyl] (2Z,4E)-5-(dibutylamino)-2-naphthalen-1-ylsulfonylpenta-2,4-dienoate;dodecyl (2Z,4E)-2-(benzenesulfonyl)-5-(dimethylamino)penta-2,4-dienoate;bis(octyl (2Z,4E)-2-(benzenesulfonyl)-5-(diethylamino)penta-2,4-dienoate)?
The canonical SMILES for [2,4-bis(2,2-dimethylpropyl)phenyl] (2Z,4E)-5-(dibutylamino)-2-naphthalen-1-ylsulfonylpenta-2,4-dienoate;dodecyl (2Z,4E)-2-(benzenesulfonyl)-5-(dimethylamino)penta-2,4-dienoate;bis(octyl (2Z,4E)-2-(benzenesulfonyl)-5-(diethylamino)penta-2,4-dienoate) is CCCCCCCCCCCCOC(=O)/C(=C/C=C/N(C)C)S(=O)(=O)c1ccccc1.CCCCCCCCOC(=O)/C(=C/C=C/N(CC)CC)S(=O)(=O)c1ccccc1.CCCCCCCCOC(=O)/C(=C/C=C/N(CC)CC)S(=O)(=O)c1ccccc1.CCCCN(/C=C/C=C(/C(=O)Oc1ccc(CC(C)(C)C)cc1CC(C)(C)C)S(=O)(=O)c1cccc2ccccc12)CCCC.
What is the InChIKey of [2,4-bis(2,2-dimethylpropyl)phenyl] (2Z,4E)-5-(dibutylamino)-2-naphthalen-1-ylsulfonylpenta-2,4-dienoate;dodecyl (2Z,4E)-2-(benzenesulfonyl)-5-(dimethylamino)penta-2,4-dienoate;bis(octyl (2Z,4E)-2-(benzenesulfonyl)-5-(diethylamino)penta-2,4-dienoate)?
The InChIKey is LIDFLVPBLWWBDB-BJMGMTAXSA-N. The full InChI is InChI=1S/C39H53NO4S.C25H39NO4S.2C23H35NO4S/c1-9-11-24-40(25-12-10-2)26-16-21-36(45(42,43)35-20-15-18-31-17-13-14-19-33(31)35)37(41)44-34-23-22-30(28-38(3,4)5)27-32(34)29-39(6,7)8;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;2*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/h13-23,26-27H,9-12,24-25,28-29H2,1-8H3;13-15,17-21H,4-12,16,22H2,1-3H3;2*11-13,15-19H,4-10,14,20H2,1-3H3/b26-16+,36-21-;21-17+,24-20-;2*19-15+,22-18-.
What are the key properties of [2,4-bis(2,2-dimethylpropyl)phenyl] (2Z,4E)-5-(dibutylamino)-2-naphthalen-1-ylsulfonylpenta-2,4-dienoate;dodecyl (2Z,4E)-2-(benzenesulfonyl)-5-(dimethylamino)penta-2,4-dienoate;bis(octyl (2Z,4E)-2-(benzenesulfonyl)-5-(diethylamino)penta-2,4-dienoate)?
[2,4-bis(2,2-dimethylpropyl)phenyl] (2Z,4E)-5-(dibutylamino)-2-naphthalen-1-ylsulfonylpenta-2,4-dienoate;dodecyl (2Z,4E)-2-(benzenesulfonyl)-5-(dimethylamino)penta-2,4-dienoate;bis(octyl (2Z,4E)-2-(benzenesulfonyl)-5-(diethylamino)penta-2,4-dienoate) has a molecular weight of 1924.79 g/mol, XLogP of 25.79, 58 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for [2,4-bis(2,2-dimethylpropyl)phenyl] (2Z,4E)-5-(dibutylamino)-2-naphthalen-1-ylsulfonylpenta-2,4-dienoate;dodecyl (2Z,4E)-2-(benzenesulfonyl)-5-(dimethylamino)penta-2,4-dienoate;bis(octyl (2Z,4E)-2-(benzenesulfonyl)-5-(diethylamino)penta-2,4-dienoate) is sourced from PubChem (CID 165022163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).