N,N'-dicyclohexylmethanediimine;1,3-dicyclohexylurea;(12,13-dihexyl-24-prop-2-enoyloxytetracosyl) prop-2-enoate;12,13-dihexyltetracosane-1,24-diol;prop-2-enoic acid

C107H202N4O9 — CID 159480289

IUPACN,N'-dicyclohexylmethanediimine;1,3-dicyclohexylurea;(12,13-dihexyl-24-prop-2-enoyloxytetracosyl) prop-2-enoate;12,13-dihexyltetracosane-1,24-diol;prop-2-enoic acid
SMILESC(=NC1CCCCC1)=NC1CCCCC1.C=CC(=O)O.C=CC(=O)OCCCCCCCCCCCC(CCCCCC)C(CCCCCC)CCCCCCCCCCCOC(=O)C=C.CCCCCCC(CCCCCCCCCCCO)C(CCCCCC)CCCCCCCCCCCO.O=C(NC1CCCCC1)NC1CCCCC1
InChIInChI=1S/C42H78O4.C36H74O2.C13H24N2O.C13H22N2.C3H4O2/c1-5-9-11-27-33-39(35-29-23-19-15-13-17-21-25-31-37-45-41(43)7-3)40(34-28-12-10-6-2)36-30-24-20-16-14-18-22-26-32-38-46-42(44)8-4;1-3-5-7-23-29-35(31-25-19-15-11-9-13-17-21-27-33-37)36(30-24-8-6-4-2)32-26-20-16-12-10-14-18-22-28-34-38;16-13(14-11-7-3-1-4-8-11)15-12-9-5-2-6-10-12;1-3-7-12(8-4-1)14-11-15-13-9-5-2-6-10-13;1-2-3(4)5/h7-8,39-40H,3-6,9-38H2,1-2H3;35-38H,3-34H2,1-2H3;11-12H,1-10H2,(H2,14,15,16);12-13H,1-10H2;2H,1H2,(H,4,5)
InChIKeyLWXMBRWUVONOPE-UHFFFAOYSA-N
MW1688.81 g/mol
LogP32.40
Rot. Bonds75

About N,N'-dicyclohexylmethanediimine;1,3-dicyclohexylurea;(12,13-dihexyl-24-prop-2-enoyloxytetracosyl) prop-2-enoate;12,13-dihexyltetracosane-1,24-diol;prop-2-enoic acid

N,N'-dicyclohexylmethanediimine;1,3-dicyclohexylurea;(12,13-dihexyl-24-prop-2-enoyloxytetracosyl) prop-2-enoate;12,13-dihexyltetracosane-1,24-diol;prop-2-enoic acid (PubChem CID 159480289) has the molecular formula C107H202N4O9 and a molecular weight of 1688.81 g/mol. Its IUPAC name is N,N'-dicyclohexylmethanediimine;1,3-dicyclohexylurea;(12,13-dihexyl-24-prop-2-enoyloxytetracosyl) prop-2-enoate;12,13-dihexyltetracosane-1,24-diol;prop-2-enoic acid.

Molecular Properties

Compound NameN,N'-dicyclohexylmethanediimine;1,3-dicyclohexylurea;(12,13-dihexyl-24-prop-2-enoyloxytetracosyl) prop-2-enoate;12,13-dihexyltetracosane-1,24-diol;prop-2-enoic acid
PubChem CID159480289
Molecular FormulaC107H202N4O9
Molecular Weight1688.81 g/mol
Exact Mass1687.55
IUPAC NameN,N'-dicyclohexylmethanediimine;1,3-dicyclohexylurea;(12,13-dihexyl-24-prop-2-enoyloxytetracosyl) prop-2-enoate;12,13-dihexyltetracosane-1,24-diol;prop-2-enoic acid
SMILESC(=NC1CCCCC1)=NC1CCCCC1.C=CC(=O)O.C=CC(=O)OCCCCCCCCCCCC(CCCCCC)C(CCCCCC)CCCCCCCCCCCOC(=O)C=C.CCCCCCC(CCCCCCCCCCCO)C(CCCCCC)CCCCCCCCCCCO.O=C(NC1CCCCC1)NC1CCCCC1
InChIInChI=1S/C42H78O4.C36H74O2.C13H24N2O.C13H22N2.C3H4O2/c1-5-9-11-27-33-39(35-29-23-19-15-13-17-21-25-31-37-45-41(43)7-3)40(34-28-12-10-6-2)36-30-24-20-16-14-18-22-26-32-38-46-42(44)8-4;1-3-5-7-23-29-35(31-25-19-15-11-9-13-17-21-27-33-37)36(30-24-8-6-4-2)32-26-20-16-12-10-14-18-22-28-34-38;16-13(14-11-7-3-1-4-8-11)15-12-9-5-2-6-10-12;1-3-7-12(8-4-1)14-11-15-13-9-5-2-6-10-13;1-2-3(4)5/h7-8,39-40H,3-6,9-38H2,1-2H3;35-38H,3-34H2,1-2H3;11-12H,1-10H2,(H2,14,15,16);12-13H,1-10H2;2H,1H2,(H,4,5)
InChIKeyLWXMBRWUVONOPE-UHFFFAOYSA-N
XLogP32.40
TPSA196.21 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds75
Heavy Atoms120
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001688.81
LogP ≤ 532.40
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze N,N'-dicyclohexylmethanediimine;1,3-dicyclohexylurea;(12,13-dihexyl-24-prop-2-enoyloxytetracosyl) prop-2-enoate;12,13-dihexyltetracosane-1,24-diol;prop-2-enoic acid with MolForge

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Related Compounds

dichloromethane;N,N'-dicyclohexylmethanediimine;3-hydroxy-2-(hydroxymethyl)-2-methylpropanoic acid;2-methyl-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propanoic acid;nonadecyl 2-methyl-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propanoate;octadecan-1-ol;prop-2-enoyl chloride
CID 157089301
decan-1-ol;decyl prop-2-enoate
CID 158001479
octyl prop-2-enoate;prop-2-enoic acid
CID 87340168
ethane-1,2-diol;hexyl prop-2-enoate
CID 87769837
2,2-bis(hydroxymethyl)propane-1,3-diol;dodecyl prop-2-enoate;tris(prop-2-enoic acid)
CID 175253886
docosyl prop-2-enoate;methyl prop-2-enoate;prop-2-enoic acid
CID 170852340
ethenol;hexyl prop-2-enoate;prop-2-enoic acid
CID 88838296
docosyl prop-2-enoate;henicosyl prop-2-enoate;tetracosyl prop-2-enoate;tricosyl prop-2-enoate
CID 161245650
heptadecyl prop-2-enoate;hexadecyl prop-2-enoate;octadecyl prop-2-enoate;pentadecyl prop-2-enoate;tetradecyl prop-2-enoate
CID 159699669
pentatriacontyl prop-2-enoate
CID 141309454
hexyl prop-2-enoate
CID 17259
docosyl prop-2-enoate;henicosyl prop-2-enoate;icosyl prop-2-enoate;tetracosyl prop-2-enoate;tricosyl prop-2-enoate
CID 159127322

Frequently Asked Questions

What is the IUPAC name of N,N'-dicyclohexylmethanediimine;1,3-dicyclohexylurea;(12,13-dihexyl-24-prop-2-enoyloxytetracosyl) prop-2-enoate;12,13-dihexyltetracosane-1,24-diol;prop-2-enoic acid?
The IUPAC name of N,N'-dicyclohexylmethanediimine;1,3-dicyclohexylurea;(12,13-dihexyl-24-prop-2-enoyloxytetracosyl) prop-2-enoate;12,13-dihexyltetracosane-1,24-diol;prop-2-enoic acid (CID 159480289) is N,N'-dicyclohexylmethanediimine;1,3-dicyclohexylurea;(12,13-dihexyl-24-prop-2-enoyloxytetracosyl) prop-2-enoate;12,13-dihexyltetracosane-1,24-diol;prop-2-enoic acid.
What is the SMILES notation for N,N'-dicyclohexylmethanediimine;1,3-dicyclohexylurea;(12,13-dihexyl-24-prop-2-enoyloxytetracosyl) prop-2-enoate;12,13-dihexyltetracosane-1,24-diol;prop-2-enoic acid?
The canonical SMILES for N,N'-dicyclohexylmethanediimine;1,3-dicyclohexylurea;(12,13-dihexyl-24-prop-2-enoyloxytetracosyl) prop-2-enoate;12,13-dihexyltetracosane-1,24-diol;prop-2-enoic acid is C(=NC1CCCCC1)=NC1CCCCC1.C=CC(=O)O.C=CC(=O)OCCCCCCCCCCCC(CCCCCC)C(CCCCCC)CCCCCCCCCCCOC(=O)C=C.CCCCCCC(CCCCCCCCCCCO)C(CCCCCC)CCCCCCCCCCCO.O=C(NC1CCCCC1)NC1CCCCC1.
What is the InChIKey of N,N'-dicyclohexylmethanediimine;1,3-dicyclohexylurea;(12,13-dihexyl-24-prop-2-enoyloxytetracosyl) prop-2-enoate;12,13-dihexyltetracosane-1,24-diol;prop-2-enoic acid?
The InChIKey is LWXMBRWUVONOPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H78O4.C36H74O2.C13H24N2O.C13H22N2.C3H4O2/c1-5-9-11-27-33-39(35-29-23-19-15-13-17-21-25-31-37-45-41(43)7-3)40(34-28-12-10-6-2)36-30-24-20-16-14-18-22-26-32-38-46-42(44)8-4;1-3-5-7-23-29-35(31-25-19-15-11-9-13-17-21-27-33-37)36(30-24-8-6-4-2)32-26-20-16-12-10-14-18-22-28-34-38;16-13(14-11-7-3-1-4-8-11)15-12-9-5-2-6-10-12;1-3-7-12(8-4-1)14-11-15-13-9-5-2-6-10-13;1-2-3(4)5/h7-8,39-40H,3-6,9-38H2,1-2H3;35-38H,3-34H2,1-2H3;11-12H,1-10H2,(H2,14,15,16);12-13H,1-10H2;2H,1H2,(H,4,5).
What are the key properties of N,N'-dicyclohexylmethanediimine;1,3-dicyclohexylurea;(12,13-dihexyl-24-prop-2-enoyloxytetracosyl) prop-2-enoate;12,13-dihexyltetracosane-1,24-diol;prop-2-enoic acid?
N,N'-dicyclohexylmethanediimine;1,3-dicyclohexylurea;(12,13-dihexyl-24-prop-2-enoyloxytetracosyl) prop-2-enoate;12,13-dihexyltetracosane-1,24-diol;prop-2-enoic acid has a molecular weight of 1688.81 g/mol, XLogP of 32.40, 75 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-dicyclohexylmethanediimine;1,3-dicyclohexylurea;(12,13-dihexyl-24-prop-2-enoyloxytetracosyl) prop-2-enoate;12,13-dihexyltetracosane-1,24-diol;prop-2-enoic acid is sourced from PubChem (CID 159480289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).