3-methyl-1-[(2S)-7-(4-methylphenyl)-2-[(4-pentylphenyl)methyl]oct-7-enyl]pyrrolidine

C32H47N — CID 143866113

IUPAC3-methyl-1-[(2S)-7-(4-methylphenyl)-2-[(4-pentylphenyl)methyl]oct-7-enyl]pyrrolidine
SMILESC=C(CCCC[C@@H](Cc1ccc(CCCCC)cc1)CN1CCC(C)C1)c1ccc(C)cc1
InChIInChI=1S/C32H47N/c1-5-6-7-11-29-15-17-30(18-16-29)23-31(25-33-22-21-27(3)24-33)12-9-8-10-28(4)32-19-13-26(2)14-20-32/h13-20,27,31H,4-12,21-25H2,1-3H3/t27?,31-/m0/s1
InChIKeyTVBVOQGDQYBDKR-BDTAHNRFSA-N
MW445.74 g/mol
LogP8.50
Rot. Bonds14

About 3-methyl-1-[(2S)-7-(4-methylphenyl)-2-[(4-pentylphenyl)methyl]oct-7-enyl]pyrrolidine

3-methyl-1-[(2S)-7-(4-methylphenyl)-2-[(4-pentylphenyl)methyl]oct-7-enyl]pyrrolidine (PubChem CID 143866113) has the molecular formula C32H47N and a molecular weight of 445.74 g/mol. Its IUPAC name is 3-methyl-1-[(2S)-7-(4-methylphenyl)-2-[(4-pentylphenyl)methyl]oct-7-enyl]pyrrolidine.

Molecular Properties

Compound Name3-methyl-1-[(2S)-7-(4-methylphenyl)-2-[(4-pentylphenyl)methyl]oct-7-enyl]pyrrolidine
PubChem CID143866113
Molecular FormulaC32H47N
Molecular Weight445.74 g/mol
Exact Mass445.37
IUPAC Name3-methyl-1-[(2S)-7-(4-methylphenyl)-2-[(4-pentylphenyl)methyl]oct-7-enyl]pyrrolidine
SMILESC=C(CCCC[C@@H](Cc1ccc(CCCCC)cc1)CN1CCC(C)C1)c1ccc(C)cc1
InChIInChI=1S/C32H47N/c1-5-6-7-11-29-15-17-30(18-16-29)23-31(25-33-22-21-27(3)24-33)12-9-8-10-28(4)32-19-13-26(2)14-20-32/h13-20,27,31H,4-12,21-25H2,1-3H3/t27?,31-/m0/s1
InChIKeyTVBVOQGDQYBDKR-BDTAHNRFSA-N
XLogP8.50
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds14
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.74
LogP ≤ 58.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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(3E,5E)-3,6-dimethylnona-3,5-diene;ethane;1-ethyl-4-(7-methylocta-1,7-dien-2-yl)benzene;1-[3-(4-methylphenyl)propyl]pyrrolidine
CID 143866030
1-methyl-4-[7-(4-methylphenyl)octa-1,7-dien-2-yl]benzene
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2-[(4-methylphenyl)methyl]undecan-1-ol
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1-hex-1-en-2-yl-4-propylbenzene
CID 22166244
1-[2-(chloromethyl)heptyl]-4-methylbenzene
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2-[(4-methylphenyl)methyl]heptan-1-amine
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1-methyl-4-(7-methylocta-1,7-dien-2-yl)benzene
CID 143865907
2,5-dimethylhex-1-ene;ethane;1-hex-1-en-2-yl-4-methylbenzene
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1-[2-(bromomethyl)octyl]-4-methylbenzene
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1-methyl-4-octylbenzene
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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[(2S)-7-(4-methylphenyl)-2-[(4-pentylphenyl)methyl]oct-7-enyl]pyrrolidine?
The IUPAC name of 3-methyl-1-[(2S)-7-(4-methylphenyl)-2-[(4-pentylphenyl)methyl]oct-7-enyl]pyrrolidine (CID 143866113) is 3-methyl-1-[(2S)-7-(4-methylphenyl)-2-[(4-pentylphenyl)methyl]oct-7-enyl]pyrrolidine.
What is the SMILES notation for 3-methyl-1-[(2S)-7-(4-methylphenyl)-2-[(4-pentylphenyl)methyl]oct-7-enyl]pyrrolidine?
The canonical SMILES for 3-methyl-1-[(2S)-7-(4-methylphenyl)-2-[(4-pentylphenyl)methyl]oct-7-enyl]pyrrolidine is C=C(CCCC[C@@H](Cc1ccc(CCCCC)cc1)CN1CCC(C)C1)c1ccc(C)cc1.
What is the InChIKey of 3-methyl-1-[(2S)-7-(4-methylphenyl)-2-[(4-pentylphenyl)methyl]oct-7-enyl]pyrrolidine?
The InChIKey is TVBVOQGDQYBDKR-BDTAHNRFSA-N. The full InChI is InChI=1S/C32H47N/c1-5-6-7-11-29-15-17-30(18-16-29)23-31(25-33-22-21-27(3)24-33)12-9-8-10-28(4)32-19-13-26(2)14-20-32/h13-20,27,31H,4-12,21-25H2,1-3H3/t27?,31-/m0/s1.
What are the key properties of 3-methyl-1-[(2S)-7-(4-methylphenyl)-2-[(4-pentylphenyl)methyl]oct-7-enyl]pyrrolidine?
3-methyl-1-[(2S)-7-(4-methylphenyl)-2-[(4-pentylphenyl)methyl]oct-7-enyl]pyrrolidine has a molecular weight of 445.74 g/mol, XLogP of 8.50, 14 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[(2S)-7-(4-methylphenyl)-2-[(4-pentylphenyl)methyl]oct-7-enyl]pyrrolidine is sourced from PubChem (CID 143866113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).