(3S,4S)-1,1-dibenzyl-3,4-bis(phenylmethoxy)pyrrolidin-1-ium

C32H34NO2+ — CID 135012133

IUPAC(3S,4S)-1,1-dibenzyl-3,4-bis(phenylmethoxy)pyrrolidin-1-ium
SMILESc1ccc(CO[C@H]2C[N+](Cc3ccccc3)(Cc3ccccc3)C[C@@H]2OCc2ccccc2)cc1
InChIInChI=1S/C32H34NO2/c1-5-13-27(14-6-1)21-33(22-28-15-7-2-8-16-28)23-31(34-25-29-17-9-3-10-18-29)32(24-33)35-26-30-19-11-4-12-20-30/h1-20,31-32H,21-26H2/q+1/t31-,32-/m0/s1
InChIKeyVJRXOBLNZILBDP-ACHIHNKUSA-N
MW464.63 g/mol
LogP6.39
Rot. Bonds10

About (3S,4S)-1,1-dibenzyl-3,4-bis(phenylmethoxy)pyrrolidin-1-ium

(3S,4S)-1,1-dibenzyl-3,4-bis(phenylmethoxy)pyrrolidin-1-ium (PubChem CID 135012133) has the molecular formula C32H34NO2+ and a molecular weight of 464.63 g/mol. Its IUPAC name is (3S,4S)-1,1-dibenzyl-3,4-bis(phenylmethoxy)pyrrolidin-1-ium.

Molecular Properties

Compound Name(3S,4S)-1,1-dibenzyl-3,4-bis(phenylmethoxy)pyrrolidin-1-ium
PubChem CID135012133
Molecular FormulaC32H34NO2+
Molecular Weight464.63 g/mol
Exact Mass464.26
IUPAC Name(3S,4S)-1,1-dibenzyl-3,4-bis(phenylmethoxy)pyrrolidin-1-ium
SMILESc1ccc(CO[C@H]2C[N+](Cc3ccccc3)(Cc3ccccc3)C[C@@H]2OCc2ccccc2)cc1
InChIInChI=1S/C32H34NO2/c1-5-13-27(14-6-1)21-33(22-28-15-7-2-8-16-28)23-31(34-25-29-17-9-3-10-18-29)32(24-33)35-26-30-19-11-4-12-20-30/h1-20,31-32H,21-26H2/q+1/t31-,32-/m0/s1
InChIKeyVJRXOBLNZILBDP-ACHIHNKUSA-N
XLogP6.39
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.63
LogP ≤ 56.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

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CID 44427649
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CID 122195256
N-benzyl-1-[(2S,6S)-6-phenyl-1,4-dioxan-2-yl]methanamine
CID 122195257
N-benzyl-1-[(2R,5R)-5-phenyl-1,4-dioxan-2-yl]methanamine
CID 122195264
N-benzyl-1-[(2R,5S)-5-phenyl-1,4-dioxan-2-yl]methanamine
CID 122195265
N-benzyl-1-(5,5-diphenyl-1,4-dioxan-2-yl)methanamine
CID 122195266
2-Benzhydryloxy-3-(4-benzylpiperazin-1-yl)propan-1-ol
CID 127026609
1-(2-Benzhydryloxyethyl)-4-benzylpiperazine
CID 127026611
1-Benzyl-4-[(2,2-diphenyl-1,3-dioxolan-4-yl)methyl]piperazine
CID 127027488
1-benzyl-4-[[(2S,4R)-2-cyclohexyl-2-phenyl-1,3-dioxolan-4-yl]methyl]piperazine
CID 127027491
1-benzyl-4-[[(2S,4S)-2-cyclohexyl-2-phenyl-1,3-dioxolan-4-yl]methyl]piperazine
CID 127027493
3,4-Dimethyl-2,5-diphenyl-1,3-oxazolidine
CID 434347

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1,1-dibenzyl-3,4-bis(phenylmethoxy)pyrrolidin-1-ium?
The IUPAC name of (3S,4S)-1,1-dibenzyl-3,4-bis(phenylmethoxy)pyrrolidin-1-ium (CID 135012133) is (3S,4S)-1,1-dibenzyl-3,4-bis(phenylmethoxy)pyrrolidin-1-ium.
What is the SMILES notation for (3S,4S)-1,1-dibenzyl-3,4-bis(phenylmethoxy)pyrrolidin-1-ium?
The canonical SMILES for (3S,4S)-1,1-dibenzyl-3,4-bis(phenylmethoxy)pyrrolidin-1-ium is c1ccc(CO[C@H]2C[N+](Cc3ccccc3)(Cc3ccccc3)C[C@@H]2OCc2ccccc2)cc1.
What is the InChIKey of (3S,4S)-1,1-dibenzyl-3,4-bis(phenylmethoxy)pyrrolidin-1-ium?
The InChIKey is VJRXOBLNZILBDP-ACHIHNKUSA-N. The full InChI is InChI=1S/C32H34NO2/c1-5-13-27(14-6-1)21-33(22-28-15-7-2-8-16-28)23-31(34-25-29-17-9-3-10-18-29)32(24-33)35-26-30-19-11-4-12-20-30/h1-20,31-32H,21-26H2/q+1/t31-,32-/m0/s1.
What are the key properties of (3S,4S)-1,1-dibenzyl-3,4-bis(phenylmethoxy)pyrrolidin-1-ium?
(3S,4S)-1,1-dibenzyl-3,4-bis(phenylmethoxy)pyrrolidin-1-ium has a molecular weight of 464.63 g/mol, XLogP of 6.39, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1,1-dibenzyl-3,4-bis(phenylmethoxy)pyrrolidin-1-ium is sourced from PubChem (CID 135012133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).