2-[2-[(1R)-1-[2-(4-methyl-5-phenyl-2H-pyrrol-1-ium-2-yl)phenyl]ethyl]phenyl]-1,2,3,6-tetrahydropyridine

C30H31N2+ — CID 144995571

IUPAC2-[2-[(1R)-1-[2-(4-methyl-5-phenyl-2H-pyrrol-1-ium-2-yl)phenyl]ethyl]phenyl]-1,2,3,6-tetrahydropyridine
SMILESCC1=CC(c2ccccc2[C@H](C)c2ccccc2C2CC=CCN2)[NH+]=C1c1ccccc1
InChIInChI=1S/C30H30N2/c1-21-20-29(32-30(21)23-12-4-3-5-13-23)27-17-9-7-15-25(27)22(2)24-14-6-8-16-26(24)28-18-10-11-19-31-28/h3-17,20,22,28-29,31H,18-19H2,1-2H3/p+1/t22-,28?,29?/m1/s1
InChIKeyCROPIJFRIZFRDT-JOLTYGGCSA-O
MW419.59 g/mol
LogP5.00
Rot. Bonds5

About 2-[2-[(1R)-1-[2-(4-methyl-5-phenyl-2H-pyrrol-1-ium-2-yl)phenyl]ethyl]phenyl]-1,2,3,6-tetrahydropyridine

2-[2-[(1R)-1-[2-(4-methyl-5-phenyl-2H-pyrrol-1-ium-2-yl)phenyl]ethyl]phenyl]-1,2,3,6-tetrahydropyridine (PubChem CID 144995571) has the molecular formula C30H31N2+ and a molecular weight of 419.59 g/mol. Its IUPAC name is 2-[2-[(1R)-1-[2-(4-methyl-5-phenyl-2H-pyrrol-1-ium-2-yl)phenyl]ethyl]phenyl]-1,2,3,6-tetrahydropyridine.

Molecular Properties

Compound Name2-[2-[(1R)-1-[2-(4-methyl-5-phenyl-2H-pyrrol-1-ium-2-yl)phenyl]ethyl]phenyl]-1,2,3,6-tetrahydropyridine
PubChem CID144995571
Molecular FormulaC30H31N2+
Molecular Weight419.59 g/mol
Exact Mass419.25
IUPAC Name2-[2-[(1R)-1-[2-(4-methyl-5-phenyl-2H-pyrrol-1-ium-2-yl)phenyl]ethyl]phenyl]-1,2,3,6-tetrahydropyridine
SMILESCC1=CC(c2ccccc2[C@H](C)c2ccccc2C2CC=CCN2)[NH+]=C1c1ccccc1
InChIInChI=1S/C30H30N2/c1-21-20-29(32-30(21)23-12-4-3-5-13-23)27-17-9-7-15-25(27)22(2)24-14-6-8-16-26(24)28-18-10-11-19-31-28/h3-17,20,22,28-29,31H,18-19H2,1-2H3/p+1/t22-,28?,29?/m1/s1
InChIKeyCROPIJFRIZFRDT-JOLTYGGCSA-O
XLogP5.00
TPSA26.00 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.59
LogP ≤ 55.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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2,3,5-Triphenyl-pyrrolidine
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(4R,5S)-2-[(2-methylphenyl)methyl]-4,5-diphenyl-4,5-dihydro-1H-imidazole
CID 44388935
(4R,5S)-2-[2-(2-methylphenyl)ethyl]-4,5-diphenyl-4,5-dihydro-1H-imidazole
CID 44389013
(4R,5S)-4,5-diphenyl-2-[(2S)-2-phenylpropyl]-4,5-dihydro-1H-imidazole
CID 44391909
(NE)-N-(2,6-diphenyl-3-propan-2-ylpiperidin-4-ylidene)hydroxylamine
CID 5339658
Cyclohexylamine, N-trityl-
CID 618343
Ethyl(triphenylmethyl)amine
CID 4447360

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(1R)-1-[2-(4-methyl-5-phenyl-2H-pyrrol-1-ium-2-yl)phenyl]ethyl]phenyl]-1,2,3,6-tetrahydropyridine?
The IUPAC name of 2-[2-[(1R)-1-[2-(4-methyl-5-phenyl-2H-pyrrol-1-ium-2-yl)phenyl]ethyl]phenyl]-1,2,3,6-tetrahydropyridine (CID 144995571) is 2-[2-[(1R)-1-[2-(4-methyl-5-phenyl-2H-pyrrol-1-ium-2-yl)phenyl]ethyl]phenyl]-1,2,3,6-tetrahydropyridine.
What is the SMILES notation for 2-[2-[(1R)-1-[2-(4-methyl-5-phenyl-2H-pyrrol-1-ium-2-yl)phenyl]ethyl]phenyl]-1,2,3,6-tetrahydropyridine?
The canonical SMILES for 2-[2-[(1R)-1-[2-(4-methyl-5-phenyl-2H-pyrrol-1-ium-2-yl)phenyl]ethyl]phenyl]-1,2,3,6-tetrahydropyridine is CC1=CC(c2ccccc2[C@H](C)c2ccccc2C2CC=CCN2)[NH+]=C1c1ccccc1.
What is the InChIKey of 2-[2-[(1R)-1-[2-(4-methyl-5-phenyl-2H-pyrrol-1-ium-2-yl)phenyl]ethyl]phenyl]-1,2,3,6-tetrahydropyridine?
The InChIKey is CROPIJFRIZFRDT-JOLTYGGCSA-O. The full InChI is InChI=1S/C30H30N2/c1-21-20-29(32-30(21)23-12-4-3-5-13-23)27-17-9-7-15-25(27)22(2)24-14-6-8-16-26(24)28-18-10-11-19-31-28/h3-17,20,22,28-29,31H,18-19H2,1-2H3/p+1/t22-,28?,29?/m1/s1.
What are the key properties of 2-[2-[(1R)-1-[2-(4-methyl-5-phenyl-2H-pyrrol-1-ium-2-yl)phenyl]ethyl]phenyl]-1,2,3,6-tetrahydropyridine?
2-[2-[(1R)-1-[2-(4-methyl-5-phenyl-2H-pyrrol-1-ium-2-yl)phenyl]ethyl]phenyl]-1,2,3,6-tetrahydropyridine has a molecular weight of 419.59 g/mol, XLogP of 5.00, 5 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(1R)-1-[2-(4-methyl-5-phenyl-2H-pyrrol-1-ium-2-yl)phenyl]ethyl]phenyl]-1,2,3,6-tetrahydropyridine is sourced from PubChem (CID 144995571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).