[1-[methyl(octadecyl)amino]-3-trityloxypropan-2-yl] N,N-dimethylcarbamate

C44H66N2O3 — CID 54260692

IUPAC[1-[methyl(octadecyl)amino]-3-trityloxypropan-2-yl] N,N-dimethylcarbamate
SMILESCCCCCCCCCCCCCCCCCCN(C)CC(COC(c1ccccc1)(c1ccccc1)c1ccccc1)OC(=O)N(C)C
InChIInChI=1S/C44H66N2O3/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-29-36-46(4)37-42(49-43(47)45(2)3)38-48-44(39-30-23-20-24-31-39,40-32-25-21-26-33-40)41-34-27-22-28-35-41/h20-28,30-35,42H,5-19,29,36-38H2,1-4H3
InChIKeyRDHHPQDMSHLZCD-UHFFFAOYSA-N
MW671.02 g/mol
LogP11.26
Rot. Bonds26

About [1-[methyl(octadecyl)amino]-3-trityloxypropan-2-yl] N,N-dimethylcarbamate

[1-[methyl(octadecyl)amino]-3-trityloxypropan-2-yl] N,N-dimethylcarbamate (PubChem CID 54260692) has the molecular formula C44H66N2O3 and a molecular weight of 671.02 g/mol. Its IUPAC name is [1-[methyl(octadecyl)amino]-3-trityloxypropan-2-yl] N,N-dimethylcarbamate.

Molecular Properties

Compound Name[1-[methyl(octadecyl)amino]-3-trityloxypropan-2-yl] N,N-dimethylcarbamate
PubChem CID54260692
Molecular FormulaC44H66N2O3
Molecular Weight671.02 g/mol
Exact Mass670.51
IUPAC Name[1-[methyl(octadecyl)amino]-3-trityloxypropan-2-yl] N,N-dimethylcarbamate
SMILESCCCCCCCCCCCCCCCCCCN(C)CC(COC(c1ccccc1)(c1ccccc1)c1ccccc1)OC(=O)N(C)C
InChIInChI=1S/C44H66N2O3/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-29-36-46(4)37-42(49-43(47)45(2)3)38-48-44(39-30-23-20-24-31-39,40-32-25-21-26-33-40)41-34-27-22-28-35-41/h20-28,30-35,42H,5-19,29,36-38H2,1-4H3
InChIKeyRDHHPQDMSHLZCD-UHFFFAOYSA-N
XLogP11.26
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds26
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500671.02
LogP ≤ 511.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [1-[methyl(octadecyl)amino]-3-trityloxypropan-2-yl] N,N-dimethylcarbamate?
The IUPAC name of [1-[methyl(octadecyl)amino]-3-trityloxypropan-2-yl] N,N-dimethylcarbamate (CID 54260692) is [1-[methyl(octadecyl)amino]-3-trityloxypropan-2-yl] N,N-dimethylcarbamate.
What is the SMILES notation for [1-[methyl(octadecyl)amino]-3-trityloxypropan-2-yl] N,N-dimethylcarbamate?
The canonical SMILES for [1-[methyl(octadecyl)amino]-3-trityloxypropan-2-yl] N,N-dimethylcarbamate is CCCCCCCCCCCCCCCCCCN(C)CC(COC(c1ccccc1)(c1ccccc1)c1ccccc1)OC(=O)N(C)C.
What is the InChIKey of [1-[methyl(octadecyl)amino]-3-trityloxypropan-2-yl] N,N-dimethylcarbamate?
The InChIKey is RDHHPQDMSHLZCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H66N2O3/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-29-36-46(4)37-42(49-43(47)45(2)3)38-48-44(39-30-23-20-24-31-39,40-32-25-21-26-33-40)41-34-27-22-28-35-41/h20-28,30-35,42H,5-19,29,36-38H2,1-4H3.
What are the key properties of [1-[methyl(octadecyl)amino]-3-trityloxypropan-2-yl] N,N-dimethylcarbamate?
[1-[methyl(octadecyl)amino]-3-trityloxypropan-2-yl] N,N-dimethylcarbamate has a molecular weight of 671.02 g/mol, XLogP of 11.26, 26 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[methyl(octadecyl)amino]-3-trityloxypropan-2-yl] N,N-dimethylcarbamate is sourced from PubChem (CID 54260692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).