[(E)-20-[(4-aminophenyl)methoxycarbonyloxy]icos-10-enyl] (4-aminophenyl)methyl carbonate

C36H54N2O6 — CID 132600083

IUPAC[(E)-20-[(4-aminophenyl)methoxycarbonyloxy]icos-10-enyl] (4-aminophenyl)methyl carbonate
SMILESNc1ccc(COC(=O)OCCCCCCCCC/C=C/CCCCCCCCCOC(=O)OCc2ccc(N)cc2)cc1
InChIInChI=1S/C36H54N2O6/c37-33-23-19-31(20-24-33)29-43-35(39)41-27-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-28-42-36(40)44-30-32-21-25-34(38)26-22-32/h1-2,19-26H,3-18,27-30,37-38H2/b2-1+
InChIKeyNGJFCWVQDJWPGQ-OWOJBTEDSA-N
MW610.84 g/mol
LogP9.66
Rot. Bonds24

About [(E)-20-[(4-aminophenyl)methoxycarbonyloxy]icos-10-enyl] (4-aminophenyl)methyl carbonate

[(E)-20-[(4-aminophenyl)methoxycarbonyloxy]icos-10-enyl] (4-aminophenyl)methyl carbonate (PubChem CID 132600083) has the molecular formula C36H54N2O6 and a molecular weight of 610.84 g/mol. Its IUPAC name is [(E)-20-[(4-aminophenyl)methoxycarbonyloxy]icos-10-enyl] (4-aminophenyl)methyl carbonate.

Molecular Properties

Compound Name[(E)-20-[(4-aminophenyl)methoxycarbonyloxy]icos-10-enyl] (4-aminophenyl)methyl carbonate
PubChem CID132600083
Molecular FormulaC36H54N2O6
Molecular Weight610.84 g/mol
Exact Mass610.40
IUPAC Name[(E)-20-[(4-aminophenyl)methoxycarbonyloxy]icos-10-enyl] (4-aminophenyl)methyl carbonate
SMILESNc1ccc(COC(=O)OCCCCCCCCC/C=C/CCCCCCCCCOC(=O)OCc2ccc(N)cc2)cc1
InChIInChI=1S/C36H54N2O6/c37-33-23-19-31(20-24-33)29-43-35(39)41-27-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-28-42-36(40)44-30-32-21-25-34(38)26-22-32/h1-2,19-26H,3-18,27-30,37-38H2/b2-1+
InChIKeyNGJFCWVQDJWPGQ-OWOJBTEDSA-N
XLogP9.66
TPSA123.10 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds24
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.84
LogP ≤ 59.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

benzyl [(Z)-non-4-enyl] carbonate
CID 135274084
bis[(E)-octadec-9-enyl] carbonate
CID 22342299
decyl octadeca-9,12-dienyl carbonate
CID 54461571
bis(docosa-7,10,13,16,19-pentaenyl) carbonate
CID 173337934
octadeca-9,12-dienyl octadecyl carbonate
CID 54353662
5-bromopentyl (4-butylphenyl)methyl carbonate
CID 164552539
docosyl octadeca-9,12,15-trienyl carbonate
CID 54294383
12-(4-aminobenzoyl)oxydodecyl 4-aminobenzoate
CID 43836069
[(Z)-non-6-enyl] (2S)-2-amino-3-(4-hydroxyphenyl)propanoate
CID 170530456
[(E)-18-acetyloxyoctadec-9-enyl] acetate
CID 11783567
20-acetyloxyicos-11-enyl acetate
CID 537116
(9Z,12Z)-19-[3-[(7Z,10Z)-18-carboxyoctadeca-7,10-dienyl]-5-[3-(dimethylamino)propoxycarbonyloxymethyl]phenyl]nonadeca-9,12-dienoic acid
CID 154406320

Frequently Asked Questions

What is the IUPAC name of [(E)-20-[(4-aminophenyl)methoxycarbonyloxy]icos-10-enyl] (4-aminophenyl)methyl carbonate?
The IUPAC name of [(E)-20-[(4-aminophenyl)methoxycarbonyloxy]icos-10-enyl] (4-aminophenyl)methyl carbonate (CID 132600083) is [(E)-20-[(4-aminophenyl)methoxycarbonyloxy]icos-10-enyl] (4-aminophenyl)methyl carbonate.
What is the SMILES notation for [(E)-20-[(4-aminophenyl)methoxycarbonyloxy]icos-10-enyl] (4-aminophenyl)methyl carbonate?
The canonical SMILES for [(E)-20-[(4-aminophenyl)methoxycarbonyloxy]icos-10-enyl] (4-aminophenyl)methyl carbonate is Nc1ccc(COC(=O)OCCCCCCCCC/C=C/CCCCCCCCCOC(=O)OCc2ccc(N)cc2)cc1.
What is the InChIKey of [(E)-20-[(4-aminophenyl)methoxycarbonyloxy]icos-10-enyl] (4-aminophenyl)methyl carbonate?
The InChIKey is NGJFCWVQDJWPGQ-OWOJBTEDSA-N. The full InChI is InChI=1S/C36H54N2O6/c37-33-23-19-31(20-24-33)29-43-35(39)41-27-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-28-42-36(40)44-30-32-21-25-34(38)26-22-32/h1-2,19-26H,3-18,27-30,37-38H2/b2-1+.
What are the key properties of [(E)-20-[(4-aminophenyl)methoxycarbonyloxy]icos-10-enyl] (4-aminophenyl)methyl carbonate?
[(E)-20-[(4-aminophenyl)methoxycarbonyloxy]icos-10-enyl] (4-aminophenyl)methyl carbonate has a molecular weight of 610.84 g/mol, XLogP of 9.66, 24 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-20-[(4-aminophenyl)methoxycarbonyloxy]icos-10-enyl] (4-aminophenyl)methyl carbonate is sourced from PubChem (CID 132600083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).