[di(icosyl)amino] 9H-xanthene-1-carboxylate

C54H91NO3 — CID 87721871

IUPAC[di(icosyl)amino] 9H-xanthene-1-carboxylate
SMILESCCCCCCCCCCCCCCCCCCCCN(CCCCCCCCCCCCCCCCCCCC)OC(=O)c1cccc2c1Cc1ccccc1O2
InChIInChI=1S/C54H91NO3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-39-46-55(47-40-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)58-54(56)50-43-41-45-53-51(50)48-49-42-37-38-44-52(49)57-53/h37-38,41-45H,3-36,39-40,46-48H2,1-2H3
InChIKeyJPCIBHNKBRWBQC-UHFFFAOYSA-N
MW802.33 g/mol
LogP17.84
Rot. Bonds40

About [di(icosyl)amino] 9H-xanthene-1-carboxylate

[di(icosyl)amino] 9H-xanthene-1-carboxylate (PubChem CID 87721871) has the molecular formula C54H91NO3 and a molecular weight of 802.33 g/mol. Its IUPAC name is [di(icosyl)amino] 9H-xanthene-1-carboxylate.

Molecular Properties

Compound Name[di(icosyl)amino] 9H-xanthene-1-carboxylate
PubChem CID87721871
Molecular FormulaC54H91NO3
Molecular Weight802.33 g/mol
Exact Mass801.70
IUPAC Name[di(icosyl)amino] 9H-xanthene-1-carboxylate
SMILESCCCCCCCCCCCCCCCCCCCCN(CCCCCCCCCCCCCCCCCCCC)OC(=O)c1cccc2c1Cc1ccccc1O2
InChIInChI=1S/C54H91NO3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-39-46-55(47-40-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)58-54(56)50-43-41-45-53-51(50)48-49-42-37-38-44-52(49)57-53/h37-38,41-45H,3-36,39-40,46-48H2,1-2H3
InChIKeyJPCIBHNKBRWBQC-UHFFFAOYSA-N
XLogP17.84
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds40
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500802.33
LogP ≤ 517.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

butyl 9H-xanthene-1-carboxylate;zinc
CID 66657389
ethyl 9H-xanthene-1-carboxylate
CID 53405461
methyl 9H-xanthene-1-carboxylate
CID 66809757
CID 67605368
CID 67605368
CID 67123136
CID 67123136
2-dodecyl-9H-xanthene-1-carboxylic acid
CID 53428154
neodymium(3+);tris(9H-xanthene-1-carboxylate)
CID 173018379
octyl 10-oxo-9H-thioxanthene-1-carboxylate
CID 70487193
2-(9H-xanthen-1-yloxy)benzoic acid
CID 175118326
bis[3-(diethylamino)propyl] 9H-xanthene-1,8-dicarboxylate
CID 154124105
bis[3-[methyl(tridecyl)amino]propyl] benzene-1,2-dicarboxylate
CID 139952628
bis[3-[methyl(undecyl)amino]propyl] benzene-1,2-dicarboxylate
CID 139953596

Frequently Asked Questions

What is the IUPAC name of [di(icosyl)amino] 9H-xanthene-1-carboxylate?
The IUPAC name of [di(icosyl)amino] 9H-xanthene-1-carboxylate (CID 87721871) is [di(icosyl)amino] 9H-xanthene-1-carboxylate.
What is the SMILES notation for [di(icosyl)amino] 9H-xanthene-1-carboxylate?
The canonical SMILES for [di(icosyl)amino] 9H-xanthene-1-carboxylate is CCCCCCCCCCCCCCCCCCCCN(CCCCCCCCCCCCCCCCCCCC)OC(=O)c1cccc2c1Cc1ccccc1O2.
What is the InChIKey of [di(icosyl)amino] 9H-xanthene-1-carboxylate?
The InChIKey is JPCIBHNKBRWBQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H91NO3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-39-46-55(47-40-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)58-54(56)50-43-41-45-53-51(50)48-49-42-37-38-44-52(49)57-53/h37-38,41-45H,3-36,39-40,46-48H2,1-2H3.
What are the key properties of [di(icosyl)amino] 9H-xanthene-1-carboxylate?
[di(icosyl)amino] 9H-xanthene-1-carboxylate has a molecular weight of 802.33 g/mol, XLogP of 17.84, 40 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [di(icosyl)amino] 9H-xanthene-1-carboxylate is sourced from PubChem (CID 87721871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).