[2,3-bis[di(undecyl)amino]phenyl]-phenylmethanone

C57H100N2O — CID 18366238

IUPAC[2,3-bis[di(undecyl)amino]phenyl]-phenylmethanone
SMILESCCCCCCCCCCCN(CCCCCCCCCCC)c1cccc(C(=O)c2ccccc2)c1N(CCCCCCCCCCC)CCCCCCCCCCC
InChIInChI=1S/C57H100N2O/c1-5-9-13-17-21-25-29-33-40-49-58(50-41-34-30-26-22-18-14-10-6-2)55-48-44-47-54(57(60)53-45-38-37-39-46-53)56(55)59(51-42-35-31-27-23-19-15-11-7-3)52-43-36-32-28-24-20-16-12-8-4/h37-39,44-48H,5-36,40-43,49-52H2,1-4H3
InChIKeyOJAHERPGJIJTNH-UHFFFAOYSA-N
MW829.44 g/mol
LogP18.65
Rot. Bonds44

About [2,3-bis[di(undecyl)amino]phenyl]-phenylmethanone

[2,3-bis[di(undecyl)amino]phenyl]-phenylmethanone (PubChem CID 18366238) has the molecular formula C57H100N2O and a molecular weight of 829.44 g/mol. Its IUPAC name is [2,3-bis[di(undecyl)amino]phenyl]-phenylmethanone.

Molecular Properties

Compound Name[2,3-bis[di(undecyl)amino]phenyl]-phenylmethanone
PubChem CID18366238
Molecular FormulaC57H100N2O
Molecular Weight829.44 g/mol
Exact Mass828.78
IUPAC Name[2,3-bis[di(undecyl)amino]phenyl]-phenylmethanone
SMILESCCCCCCCCCCCN(CCCCCCCCCCC)c1cccc(C(=O)c2ccccc2)c1N(CCCCCCCCCCC)CCCCCCCCCCC
InChIInChI=1S/C57H100N2O/c1-5-9-13-17-21-25-29-33-40-49-58(50-41-34-30-26-22-18-14-10-6-2)55-48-44-47-54(57(60)53-45-38-37-39-46-53)56(55)59(51-42-35-31-27-23-19-15-11-7-3)52-43-36-32-28-24-20-16-12-8-4/h37-39,44-48H,5-36,40-43,49-52H2,1-4H3
InChIKeyOJAHERPGJIJTNH-UHFFFAOYSA-N
XLogP18.65
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds44
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500829.44
LogP ≤ 518.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,3-bis(dipentylamino)phenol
CID 67225665
1-N,1-N,2-N,2-N-tetrapentyl-3-phenylbenzene-1,2-diamine
CID 69085127
2-[butyl-[2-(N-butyl-2-carboxyanilino)ethyl]amino]benzoic acid
CID 13212636
2-[2-(dibutylamino)benzoyl]benzoic acid
CID 23182045
2-(dioctadecylamino)phenol
CID 67178725
phenyl-(2-tridecylphenyl)methanone
CID 159151783
2-[methyl(octyl)amino]benzoic acid
CID 21437831
(3-dodecyl-2-hydroxyphenyl)-phenylmethanone
CID 91614049
1-(2-benzoylphenyl)hexan-1-one
CID 158745155
3-(dihexylamino)benzoic acid
CID 139785875
3-(N-heptyl-2,6-dimethylanilino)propanoic acid
CID 82319047
N,N-dimethylhexan-1-amine;1,2-diphenylethane-1,2-dione
CID 69012000

Frequently Asked Questions

What is the IUPAC name of [2,3-bis[di(undecyl)amino]phenyl]-phenylmethanone?
The IUPAC name of [2,3-bis[di(undecyl)amino]phenyl]-phenylmethanone (CID 18366238) is [2,3-bis[di(undecyl)amino]phenyl]-phenylmethanone.
What is the SMILES notation for [2,3-bis[di(undecyl)amino]phenyl]-phenylmethanone?
The canonical SMILES for [2,3-bis[di(undecyl)amino]phenyl]-phenylmethanone is CCCCCCCCCCCN(CCCCCCCCCCC)c1cccc(C(=O)c2ccccc2)c1N(CCCCCCCCCCC)CCCCCCCCCCC.
What is the InChIKey of [2,3-bis[di(undecyl)amino]phenyl]-phenylmethanone?
The InChIKey is OJAHERPGJIJTNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H100N2O/c1-5-9-13-17-21-25-29-33-40-49-58(50-41-34-30-26-22-18-14-10-6-2)55-48-44-47-54(57(60)53-45-38-37-39-46-53)56(55)59(51-42-35-31-27-23-19-15-11-7-3)52-43-36-32-28-24-20-16-12-8-4/h37-39,44-48H,5-36,40-43,49-52H2,1-4H3.
What are the key properties of [2,3-bis[di(undecyl)amino]phenyl]-phenylmethanone?
[2,3-bis[di(undecyl)amino]phenyl]-phenylmethanone has a molecular weight of 829.44 g/mol, XLogP of 18.65, 44 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2,3-bis[di(undecyl)amino]phenyl]-phenylmethanone is sourced from PubChem (CID 18366238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).