[1-(benzylamino)-3-trityloxypropan-2-yl] (Z)-octadec-9-enoate

C47H61NO3 — CID 88860652

IUPAC[1-(benzylamino)-3-trityloxypropan-2-yl] (Z)-octadec-9-enoate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OC(CNCc1ccccc1)COC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C47H61NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-28-37-46(49)51-45(39-48-38-41-29-20-16-21-30-41)40-50-47(42-31-22-17-23-32-42,43-33-24-18-25-34-43)44-35-26-19-27-36-44/h9-10,16-27,29-36,45,48H,2-8,11-15,28,37-40H2,1H3/b10-9-
InChIKeyJRWSZUSEIHDJGY-KTKRTIGZSA-N
MW688.01 g/mol
LogP11.73
Rot. Bonds26

About [1-(benzylamino)-3-trityloxypropan-2-yl] (Z)-octadec-9-enoate

[1-(benzylamino)-3-trityloxypropan-2-yl] (Z)-octadec-9-enoate (PubChem CID 88860652) has the molecular formula C47H61NO3 and a molecular weight of 688.01 g/mol. Its IUPAC name is [1-(benzylamino)-3-trityloxypropan-2-yl] (Z)-octadec-9-enoate.

Molecular Properties

Compound Name[1-(benzylamino)-3-trityloxypropan-2-yl] (Z)-octadec-9-enoate
PubChem CID88860652
Molecular FormulaC47H61NO3
Molecular Weight688.01 g/mol
Exact Mass687.47
IUPAC Name[1-(benzylamino)-3-trityloxypropan-2-yl] (Z)-octadec-9-enoate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OC(CNCc1ccccc1)COC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C47H61NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-28-37-46(49)51-45(39-48-38-41-29-20-16-21-30-41)40-50-47(42-31-22-17-23-32-42,43-33-24-18-25-34-43)44-35-26-19-27-36-44/h9-10,16-27,29-36,45,48H,2-8,11-15,28,37-40H2,1H3/b10-9-
InChIKeyJRWSZUSEIHDJGY-KTKRTIGZSA-N
XLogP11.73
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds26
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.01
LogP ≤ 511.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Analyze [1-(benzylamino)-3-trityloxypropan-2-yl] (Z)-octadec-9-enoate with MolForge

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Related Compounds

(1-anilino-3-octadec-9-enoyloxypropan-2-yl) docos-13-enoate
CID 163027690
[2-octadec-9-enoyloxy-3-(octadecylamino)propyl] octadec-9-enoate
CID 54356459
N-benzyldocos-13-enamide;hydrochloride
CID 173286408
methyl (1-octadecoxy-3-trityloxypropan-2-yl) carbonate
CID 70521222
[2-[(Z)-icos-11-enoyl]oxy-3-[(Z)-nonadec-9-enoyl]oxypropyl] tetratriacontanoate
CID 165291091
[3-[(Z)-heptadec-9-enoyl]oxy-2-pentacosanoyloxypropyl] triacontanoate
CID 165287170
[2-[(Z)-hexadec-9-enoyl]oxy-3-pentadecanoyloxypropyl] tetracosanoate
CID 165252111
[3-pentadecanoyloxy-2-[(Z)-pentadec-9-enoyl]oxypropyl] tetratriacontanoate
CID 165306474
[(2S)-2-[(Z)-heptadec-9-enoyl]oxy-3-hexadecanoyloxypropyl] octadecanoate
CID 99649137
2,3-di(pentadecanoyloxy)propyl (Z)-hexadec-9-enoate
CID 165338796
[(2S)-2-[(Z)-docos-11-enoyl]oxy-3-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-docos-11-enoate
CID 56936827
[3-hexadecanoyloxy-2-[(Z)-tetracos-13-enoyl]oxypropyl] hentriacontanoate
CID 165237437

Frequently Asked Questions

What is the IUPAC name of [1-(benzylamino)-3-trityloxypropan-2-yl] (Z)-octadec-9-enoate?
The IUPAC name of [1-(benzylamino)-3-trityloxypropan-2-yl] (Z)-octadec-9-enoate (CID 88860652) is [1-(benzylamino)-3-trityloxypropan-2-yl] (Z)-octadec-9-enoate.
What is the SMILES notation for [1-(benzylamino)-3-trityloxypropan-2-yl] (Z)-octadec-9-enoate?
The canonical SMILES for [1-(benzylamino)-3-trityloxypropan-2-yl] (Z)-octadec-9-enoate is CCCCCCCC/C=C\CCCCCCCC(=O)OC(CNCc1ccccc1)COC(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of [1-(benzylamino)-3-trityloxypropan-2-yl] (Z)-octadec-9-enoate?
The InChIKey is JRWSZUSEIHDJGY-KTKRTIGZSA-N. The full InChI is InChI=1S/C47H61NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-28-37-46(49)51-45(39-48-38-41-29-20-16-21-30-41)40-50-47(42-31-22-17-23-32-42,43-33-24-18-25-34-43)44-35-26-19-27-36-44/h9-10,16-27,29-36,45,48H,2-8,11-15,28,37-40H2,1H3/b10-9-.
What are the key properties of [1-(benzylamino)-3-trityloxypropan-2-yl] (Z)-octadec-9-enoate?
[1-(benzylamino)-3-trityloxypropan-2-yl] (Z)-octadec-9-enoate has a molecular weight of 688.01 g/mol, XLogP of 11.73, 26 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(benzylamino)-3-trityloxypropan-2-yl] (Z)-octadec-9-enoate is sourced from PubChem (CID 88860652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).