[[carboxy(tetratriacontyl)amino]-diphenylmethyl]-tetratriacontylcarbamic acid

C83H150N2O4 — CID 87081562

IUPAC[[carboxy(tetratriacontyl)amino]-diphenylmethyl]-tetratriacontylcarbamic acid
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN(C(=O)O)C(c1ccccc1)(c1ccccc1)N(CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC)C(=O)O
InChIInChI=1S/C83H150N2O4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-49-51-53-55-57-59-61-63-71-77-84(81(86)87)83(79-73-67-65-68-74-79,80-75-69-66-70-76-80)85(82(88)89)78-72-64-62-60-58-56-54-52-50-48-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h65-70,73-76H,3-64,71-72,77-78H2,1-2H3,(H,86,87)(H,88,89)
InChIKeyXYRJSENDWVDGJO-UHFFFAOYSA-N
MW1240.12 g/mol
LogP28.85
Rot. Bonds70

About [[carboxy(tetratriacontyl)amino]-diphenylmethyl]-tetratriacontylcarbamic acid

[[carboxy(tetratriacontyl)amino]-diphenylmethyl]-tetratriacontylcarbamic acid (PubChem CID 87081562) has the molecular formula C83H150N2O4 and a molecular weight of 1240.12 g/mol. Its IUPAC name is [[carboxy(tetratriacontyl)amino]-diphenylmethyl]-tetratriacontylcarbamic acid.

Molecular Properties

Compound Name[[carboxy(tetratriacontyl)amino]-diphenylmethyl]-tetratriacontylcarbamic acid
PubChem CID87081562
Molecular FormulaC83H150N2O4
Molecular Weight1240.12 g/mol
Exact Mass1239.16
IUPAC Name[[carboxy(tetratriacontyl)amino]-diphenylmethyl]-tetratriacontylcarbamic acid
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN(C(=O)O)C(c1ccccc1)(c1ccccc1)N(CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC)C(=O)O
InChIInChI=1S/C83H150N2O4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-49-51-53-55-57-59-61-63-71-77-84(81(86)87)83(79-73-67-65-68-74-79,80-75-69-66-70-76-80)85(82(88)89)78-72-64-62-60-58-56-54-52-50-48-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h65-70,73-76H,3-64,71-72,77-78H2,1-2H3,(H,86,87)(H,88,89)
InChIKeyXYRJSENDWVDGJO-UHFFFAOYSA-N
XLogP28.85
TPSA81.08 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds70
Heavy Atoms89
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001240.12
LogP ≤ 528.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

octyl(phenyl)carbamic acid
CID 54301990
CID 173332127
CID 173332127
benzoic acid;N,N-dioctyloctan-1-amine
CID 68632101
N-hexyl-N-phenylacetamide
CID 13217997
benzoic acid;bis(N,N-dimethyldodecan-1-amine);hydrochloride
CID 175115715
N,N-dioctyl-4,4,4-triphenylbut-2-enamide
CID 67077012
N-methyl-N-octadecyl-3,3-diphenyl-3-phosphanylpropanamide
CID 67934360
N,N-dimethylhexan-1-amine;1,2-diphenylethane-1,2-dione
CID 69012000
2-nonyl-2-phenylpropanedioic acid
CID 70554602
2-amino-2-phenylnonanoic acid;hydrochloride
CID 11208398
tert-butyl N-hexyl-N-phenylcarbamate
CID 135064745
tert-butyl N-octadecyl-N-phenylcarbamate
CID 174455229

Frequently Asked Questions

What is the IUPAC name of [[carboxy(tetratriacontyl)amino]-diphenylmethyl]-tetratriacontylcarbamic acid?
The IUPAC name of [[carboxy(tetratriacontyl)amino]-diphenylmethyl]-tetratriacontylcarbamic acid (CID 87081562) is [[carboxy(tetratriacontyl)amino]-diphenylmethyl]-tetratriacontylcarbamic acid.
What is the SMILES notation for [[carboxy(tetratriacontyl)amino]-diphenylmethyl]-tetratriacontylcarbamic acid?
The canonical SMILES for [[carboxy(tetratriacontyl)amino]-diphenylmethyl]-tetratriacontylcarbamic acid is CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN(C(=O)O)C(c1ccccc1)(c1ccccc1)N(CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC)C(=O)O.
What is the InChIKey of [[carboxy(tetratriacontyl)amino]-diphenylmethyl]-tetratriacontylcarbamic acid?
The InChIKey is XYRJSENDWVDGJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C83H150N2O4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-49-51-53-55-57-59-61-63-71-77-84(81(86)87)83(79-73-67-65-68-74-79,80-75-69-66-70-76-80)85(82(88)89)78-72-64-62-60-58-56-54-52-50-48-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h65-70,73-76H,3-64,71-72,77-78H2,1-2H3,(H,86,87)(H,88,89).
What are the key properties of [[carboxy(tetratriacontyl)amino]-diphenylmethyl]-tetratriacontylcarbamic acid?
[[carboxy(tetratriacontyl)amino]-diphenylmethyl]-tetratriacontylcarbamic acid has a molecular weight of 1240.12 g/mol, XLogP of 28.85, 70 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [[carboxy(tetratriacontyl)amino]-diphenylmethyl]-tetratriacontylcarbamic acid is sourced from PubChem (CID 87081562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).