3-(2,2-dimethylpropyl)-4-(2,2,3,3,8,8-hexamethyl-6-phenylnonyl)-1-methylpyrrolidine

C31H55N — CID 143771613

IUPAC3-(2,2-dimethylpropyl)-4-(2,2,3,3,8,8-hexamethyl-6-phenylnonyl)-1-methylpyrrolidine
SMILESCN1CC(CC(C)(C)C)C(CC(C)(C)C(C)(C)CCC(CC(C)(C)C)c2ccccc2)C1
InChIInChI=1S/C31H55N/c1-28(2,3)19-25(24-15-13-12-14-16-24)17-18-30(7,8)31(9,10)21-27-23-32(11)22-26(27)20-29(4,5)6/h12-16,25-27H,17-23H2,1-11H3
InChIKeyVGRSSTYCXBUDGI-UHFFFAOYSA-N
MW441.79 g/mol
LogP9.04
Rot. Bonds9

About 3-(2,2-dimethylpropyl)-4-(2,2,3,3,8,8-hexamethyl-6-phenylnonyl)-1-methylpyrrolidine

3-(2,2-dimethylpropyl)-4-(2,2,3,3,8,8-hexamethyl-6-phenylnonyl)-1-methylpyrrolidine (PubChem CID 143771613) has the molecular formula C31H55N and a molecular weight of 441.79 g/mol. Its IUPAC name is 3-(2,2-dimethylpropyl)-4-(2,2,3,3,8,8-hexamethyl-6-phenylnonyl)-1-methylpyrrolidine.

Molecular Properties

Compound Name3-(2,2-dimethylpropyl)-4-(2,2,3,3,8,8-hexamethyl-6-phenylnonyl)-1-methylpyrrolidine
PubChem CID143771613
Molecular FormulaC31H55N
Molecular Weight441.79 g/mol
Exact Mass441.43
IUPAC Name3-(2,2-dimethylpropyl)-4-(2,2,3,3,8,8-hexamethyl-6-phenylnonyl)-1-methylpyrrolidine
SMILESCN1CC(CC(C)(C)C)C(CC(C)(C)C(C)(C)CCC(CC(C)(C)C)c2ccccc2)C1
InChIInChI=1S/C31H55N/c1-28(2,3)19-25(24-15-13-12-14-16-24)17-18-30(7,8)31(9,10)21-27-23-32(11)22-26(27)20-29(4,5)6/h12-16,25-27H,17-23H2,1-11H3
InChIKeyVGRSSTYCXBUDGI-UHFFFAOYSA-N
XLogP9.04
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.79
LogP ≤ 59.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-(2,2-dimethylpropyl)-4-(2,2,3,3,8,8-hexamethyl-6-phenylnonyl)-1-methylpyrrolidine?
The IUPAC name of 3-(2,2-dimethylpropyl)-4-(2,2,3,3,8,8-hexamethyl-6-phenylnonyl)-1-methylpyrrolidine (CID 143771613) is 3-(2,2-dimethylpropyl)-4-(2,2,3,3,8,8-hexamethyl-6-phenylnonyl)-1-methylpyrrolidine.
What is the SMILES notation for 3-(2,2-dimethylpropyl)-4-(2,2,3,3,8,8-hexamethyl-6-phenylnonyl)-1-methylpyrrolidine?
The canonical SMILES for 3-(2,2-dimethylpropyl)-4-(2,2,3,3,8,8-hexamethyl-6-phenylnonyl)-1-methylpyrrolidine is CN1CC(CC(C)(C)C)C(CC(C)(C)C(C)(C)CCC(CC(C)(C)C)c2ccccc2)C1.
What is the InChIKey of 3-(2,2-dimethylpropyl)-4-(2,2,3,3,8,8-hexamethyl-6-phenylnonyl)-1-methylpyrrolidine?
The InChIKey is VGRSSTYCXBUDGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H55N/c1-28(2,3)19-25(24-15-13-12-14-16-24)17-18-30(7,8)31(9,10)21-27-23-32(11)22-26(27)20-29(4,5)6/h12-16,25-27H,17-23H2,1-11H3.
What are the key properties of 3-(2,2-dimethylpropyl)-4-(2,2,3,3,8,8-hexamethyl-6-phenylnonyl)-1-methylpyrrolidine?
3-(2,2-dimethylpropyl)-4-(2,2,3,3,8,8-hexamethyl-6-phenylnonyl)-1-methylpyrrolidine has a molecular weight of 441.79 g/mol, XLogP of 9.04, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-dimethylpropyl)-4-(2,2,3,3,8,8-hexamethyl-6-phenylnonyl)-1-methylpyrrolidine is sourced from PubChem (CID 143771613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).