1-methyl-2-[2,4,6-tri(icosoxy)phenyl]pyrrolidine

C71H135NO3 — CID 102045415

IUPAC1-methyl-2-[2,4,6-tri(icosoxy)phenyl]pyrrolidine
SMILESCCCCCCCCCCCCCCCCCCCCOc1cc(OCCCCCCCCCCCCCCCCCCCC)c(C2CCCN2C)c(OCCCCCCCCCCCCCCCCCCCC)c1
InChIInChI=1S/C71H135NO3/c1-5-8-11-14-17-20-23-26-29-32-35-38-41-44-47-50-53-56-62-73-67-65-69(74-63-57-54-51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-2)71(68-60-59-61-72(68)4)70(66-67)75-64-58-55-52-49-46-43-40-37-34-31-28-25-22-19-16-13-10-7-3/h65-66,68H,5-64H2,1-4H3
InChIKeyWTEIFKQICMLQFV-UHFFFAOYSA-N
MW1050.86 g/mol
LogP24.71
Rot. Bonds61

About 1-methyl-2-[2,4,6-tri(icosoxy)phenyl]pyrrolidine

1-methyl-2-[2,4,6-tri(icosoxy)phenyl]pyrrolidine (PubChem CID 102045415) has the molecular formula C71H135NO3 and a molecular weight of 1050.86 g/mol. Its IUPAC name is 1-methyl-2-[2,4,6-tri(icosoxy)phenyl]pyrrolidine.

Molecular Properties

Compound Name1-methyl-2-[2,4,6-tri(icosoxy)phenyl]pyrrolidine
PubChem CID102045415
Molecular FormulaC71H135NO3
Molecular Weight1050.86 g/mol
Exact Mass1050.04
IUPAC Name1-methyl-2-[2,4,6-tri(icosoxy)phenyl]pyrrolidine
SMILESCCCCCCCCCCCCCCCCCCCCOc1cc(OCCCCCCCCCCCCCCCCCCCC)c(C2CCCN2C)c(OCCCCCCCCCCCCCCCCCCCC)c1
InChIInChI=1S/C71H135NO3/c1-5-8-11-14-17-20-23-26-29-32-35-38-41-44-47-50-53-56-62-73-67-65-69(74-63-57-54-51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-2)71(68-60-59-61-72(68)4)70(66-67)75-64-58-55-52-49-46-43-40-37-34-31-28-25-22-19-16-13-10-7-3/h65-66,68H,5-64H2,1-4H3
InChIKeyWTEIFKQICMLQFV-UHFFFAOYSA-N
XLogP24.71
TPSA30.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds61
Heavy Atoms75
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001050.86
LogP ≤ 524.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(4-butoxyphenyl)-1-methylpyrrolidine;methane
CID 159295840
1,5-dihexoxy-2,3-dimethylbenzene
CID 23531654
2-dodecoxy-3,6,7,10,11-pentahexoxytriphenylene
CID 86225228
2,3,6,7,10-pentahexoxy-11-[7-(3,6,7,10,11-pentahexoxytriphenylen-2-yl)oxyheptoxy]triphenylene
CID 100981967
1,2,4,5-tetrakis-decoxybenzene
CID 10556791
3-(6-butoxynaphthalen-2-yl)-5-(1-methylpyrrolidin-2-yl)-1,2,4-oxadiazole
CID 145056901
2,3,6,7,10-pentahexoxy-11-[3-(3,6,7,10,11-pentahexoxytriphenylen-2-yl)oxypropoxy]triphenylene
CID 100981965
2,3-dibutoxy-6,7,10,11-tetrakis-decoxytriphenylene
CID 86203884
1-(3-tetradecoxyphenyl)pyrrolidine
CID 54006267
2,4,6-tributoxyaniline
CID 130240432
1,3-dihexadecoxybenzene
CID 12686834
4-decoxy-2-hexoxybenzoic acid
CID 141156533

Frequently Asked Questions

What is the IUPAC name of 1-methyl-2-[2,4,6-tri(icosoxy)phenyl]pyrrolidine?
The IUPAC name of 1-methyl-2-[2,4,6-tri(icosoxy)phenyl]pyrrolidine (CID 102045415) is 1-methyl-2-[2,4,6-tri(icosoxy)phenyl]pyrrolidine.
What is the SMILES notation for 1-methyl-2-[2,4,6-tri(icosoxy)phenyl]pyrrolidine?
The canonical SMILES for 1-methyl-2-[2,4,6-tri(icosoxy)phenyl]pyrrolidine is CCCCCCCCCCCCCCCCCCCCOc1cc(OCCCCCCCCCCCCCCCCCCCC)c(C2CCCN2C)c(OCCCCCCCCCCCCCCCCCCCC)c1.
What is the InChIKey of 1-methyl-2-[2,4,6-tri(icosoxy)phenyl]pyrrolidine?
The InChIKey is WTEIFKQICMLQFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C71H135NO3/c1-5-8-11-14-17-20-23-26-29-32-35-38-41-44-47-50-53-56-62-73-67-65-69(74-63-57-54-51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-2)71(68-60-59-61-72(68)4)70(66-67)75-64-58-55-52-49-46-43-40-37-34-31-28-25-22-19-16-13-10-7-3/h65-66,68H,5-64H2,1-4H3.
What are the key properties of 1-methyl-2-[2,4,6-tri(icosoxy)phenyl]pyrrolidine?
1-methyl-2-[2,4,6-tri(icosoxy)phenyl]pyrrolidine has a molecular weight of 1050.86 g/mol, XLogP of 24.71, 61 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-2-[2,4,6-tri(icosoxy)phenyl]pyrrolidine is sourced from PubChem (CID 102045415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).