anthracen-9-ylmethyl N,N-bis(2-methylnonyl)carbamate

C36H53NO2 — CID 122693887

IUPACanthracen-9-ylmethyl N,N-bis(2-methylnonyl)carbamate
SMILESCCCCCCCC(C)CN(CC(C)CCCCCCC)C(=O)OCc1c2ccccc2cc2ccccc12
InChIInChI=1S/C36H53NO2/c1-5-7-9-11-13-19-29(3)26-37(27-30(4)20-14-12-10-8-6-2)36(38)39-28-35-33-23-17-15-21-31(33)25-32-22-16-18-24-34(32)35/h15-18,21-25,29-30H,5-14,19-20,26-28H2,1-4H3
InChIKeyZEEDHINMRKPRNE-UHFFFAOYSA-N
MW531.83 g/mol
LogP10.92
Rot. Bonds18

About anthracen-9-ylmethyl N,N-bis(2-methylnonyl)carbamate

anthracen-9-ylmethyl N,N-bis(2-methylnonyl)carbamate (PubChem CID 122693887) has the molecular formula C36H53NO2 and a molecular weight of 531.83 g/mol. Its IUPAC name is anthracen-9-ylmethyl N,N-bis(2-methylnonyl)carbamate.

Molecular Properties

Compound Nameanthracen-9-ylmethyl N,N-bis(2-methylnonyl)carbamate
PubChem CID122693887
Molecular FormulaC36H53NO2
Molecular Weight531.83 g/mol
Exact Mass531.41
IUPAC Nameanthracen-9-ylmethyl N,N-bis(2-methylnonyl)carbamate
SMILESCCCCCCCC(C)CN(CC(C)CCCCCCC)C(=O)OCc1c2ccccc2cc2ccccc12
InChIInChI=1S/C36H53NO2/c1-5-7-9-11-13-19-29(3)26-37(27-30(4)20-14-12-10-8-6-2)36(38)39-28-35-33-23-17-15-21-31(33)25-32-22-16-18-24-34(32)35/h15-18,21-25,29-30H,5-14,19-20,26-28H2,1-4H3
InChIKeyZEEDHINMRKPRNE-UHFFFAOYSA-N
XLogP10.92
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds18
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.83
LogP ≤ 510.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

anthracen-9-ylmethyl 3-(1,2-dihydroxyheptyl)benzoate
CID 102376213
anthracen-9-ylmethyl acetate
CID 27876
anthracen-9-ylmethyl N,N-bis(2-propyldecyl)carbamate;bis(anthracen-9-ylmethyl N,N-bis(2-propylnonyl)carbamate);anthracen-9-ylmethyl N,N-ditert-butylcarbamate;(2-nitrophenyl)methyl N,N-bis(3,3-dimethylbutyl)carbamate;(2-nitrophenyl)methyl N,N-bis(2,2-dimethylpropyl)carbamate;(2-nitrophenyl)methyl N,N-ditert-butylcarbamate
CID 159846085
benzyl 2,5-dimethyltetradecanoate
CID 177381525
1-[3-(anthracen-9-ylmethoxy)phenyl]hexan-1-ol
CID 21288508
anthracen-9-ylmethyl 2-bromo-2-methylpropanoate
CID 71362067
anthracen-9-ylmethyl N-methylcarbamate
CID 90378707
butan-1-amine;9-(hydroperoxymethyl)anthracene;molecular hydrogen
CID 156724477
anthracen-9-ylmethyl anthracene-9-carboxylate
CID 59653644
(13R)-13-anthracen-9-yloxyoctadecanoic acid
CID 97050175
[(3S)-3-methyldecyl] (2S)-2-methoxy-2-naphthalen-1-ylacetate
CID 24796642
ethyl 2-amino-3-anthracen-9-ylpropanoate
CID 170884626

Frequently Asked Questions

What is the IUPAC name of anthracen-9-ylmethyl N,N-bis(2-methylnonyl)carbamate?
The IUPAC name of anthracen-9-ylmethyl N,N-bis(2-methylnonyl)carbamate (CID 122693887) is anthracen-9-ylmethyl N,N-bis(2-methylnonyl)carbamate.
What is the SMILES notation for anthracen-9-ylmethyl N,N-bis(2-methylnonyl)carbamate?
The canonical SMILES for anthracen-9-ylmethyl N,N-bis(2-methylnonyl)carbamate is CCCCCCCC(C)CN(CC(C)CCCCCCC)C(=O)OCc1c2ccccc2cc2ccccc12.
What is the InChIKey of anthracen-9-ylmethyl N,N-bis(2-methylnonyl)carbamate?
The InChIKey is ZEEDHINMRKPRNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H53NO2/c1-5-7-9-11-13-19-29(3)26-37(27-30(4)20-14-12-10-8-6-2)36(38)39-28-35-33-23-17-15-21-31(33)25-32-22-16-18-24-34(32)35/h15-18,21-25,29-30H,5-14,19-20,26-28H2,1-4H3.
What are the key properties of anthracen-9-ylmethyl N,N-bis(2-methylnonyl)carbamate?
anthracen-9-ylmethyl N,N-bis(2-methylnonyl)carbamate has a molecular weight of 531.83 g/mol, XLogP of 10.92, 18 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for anthracen-9-ylmethyl N,N-bis(2-methylnonyl)carbamate is sourced from PubChem (CID 122693887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).