(2S)-2-[1,2-bis(phenylmethoxy)ethyl]-1-hydroxy-3,4-bis(phenylmethoxy)-3,4-dihydro-2H-pyrrol-1-ium

C34H36NO5+ — CID 134972235

IUPAC(2S)-2-[1,2-bis(phenylmethoxy)ethyl]-1-hydroxy-3,4-bis(phenylmethoxy)-3,4-dihydro-2H-pyrrol-1-ium
SMILESO[N+]1=CC(OCc2ccccc2)C(OCc2ccccc2)[C@@H]1C(COCc1ccccc1)OCc1ccccc1
InChIInChI=1S/C34H36NO5/c36-35-21-31(38-23-28-15-7-2-8-16-28)34(40-25-30-19-11-4-12-20-30)33(35)32(39-24-29-17-9-3-10-18-29)26-37-22-27-13-5-1-6-14-27/h1-21,31-34,36H,22-26H2/q+1/t31?,32?,33-,34?/m0/s1
InChIKeyKPMSMWHHWJISRR-WPHRKSLXSA-N
MW538.66 g/mol
LogP5.81
Rot. Bonds14

About (2S)-2-[1,2-bis(phenylmethoxy)ethyl]-1-hydroxy-3,4-bis(phenylmethoxy)-3,4-dihydro-2H-pyrrol-1-ium

(2S)-2-[1,2-bis(phenylmethoxy)ethyl]-1-hydroxy-3,4-bis(phenylmethoxy)-3,4-dihydro-2H-pyrrol-1-ium (PubChem CID 134972235) has the molecular formula C34H36NO5+ and a molecular weight of 538.66 g/mol. Its IUPAC name is (2S)-2-[1,2-bis(phenylmethoxy)ethyl]-1-hydroxy-3,4-bis(phenylmethoxy)-3,4-dihydro-2H-pyrrol-1-ium.

Molecular Properties

Compound Name(2S)-2-[1,2-bis(phenylmethoxy)ethyl]-1-hydroxy-3,4-bis(phenylmethoxy)-3,4-dihydro-2H-pyrrol-1-ium
PubChem CID134972235
Molecular FormulaC34H36NO5+
Molecular Weight538.66 g/mol
Exact Mass538.26
IUPAC Name(2S)-2-[1,2-bis(phenylmethoxy)ethyl]-1-hydroxy-3,4-bis(phenylmethoxy)-3,4-dihydro-2H-pyrrol-1-ium
SMILESO[N+]1=CC(OCc2ccccc2)C(OCc2ccccc2)[C@@H]1C(COCc1ccccc1)OCc1ccccc1
InChIInChI=1S/C34H36NO5/c36-35-21-31(38-23-28-15-7-2-8-16-28)34(40-25-30-19-11-4-12-20-30)33(35)32(39-24-29-17-9-3-10-18-29)26-37-22-27-13-5-1-6-14-27/h1-21,31-34,36H,22-26H2/q+1/t31?,32?,33-,34?/m0/s1
InChIKeyKPMSMWHHWJISRR-WPHRKSLXSA-N
XLogP5.81
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.66
LogP ≤ 55.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[1,2-bis(phenylmethoxy)ethyl]-1-hydroxy-3,4-bis(phenylmethoxy)-3,4-dihydro-2H-pyrrol-1-ium?
The IUPAC name of (2S)-2-[1,2-bis(phenylmethoxy)ethyl]-1-hydroxy-3,4-bis(phenylmethoxy)-3,4-dihydro-2H-pyrrol-1-ium (CID 134972235) is (2S)-2-[1,2-bis(phenylmethoxy)ethyl]-1-hydroxy-3,4-bis(phenylmethoxy)-3,4-dihydro-2H-pyrrol-1-ium.
What is the SMILES notation for (2S)-2-[1,2-bis(phenylmethoxy)ethyl]-1-hydroxy-3,4-bis(phenylmethoxy)-3,4-dihydro-2H-pyrrol-1-ium?
The canonical SMILES for (2S)-2-[1,2-bis(phenylmethoxy)ethyl]-1-hydroxy-3,4-bis(phenylmethoxy)-3,4-dihydro-2H-pyrrol-1-ium is O[N+]1=CC(OCc2ccccc2)C(OCc2ccccc2)[C@@H]1C(COCc1ccccc1)OCc1ccccc1.
What is the InChIKey of (2S)-2-[1,2-bis(phenylmethoxy)ethyl]-1-hydroxy-3,4-bis(phenylmethoxy)-3,4-dihydro-2H-pyrrol-1-ium?
The InChIKey is KPMSMWHHWJISRR-WPHRKSLXSA-N. The full InChI is InChI=1S/C34H36NO5/c36-35-21-31(38-23-28-15-7-2-8-16-28)34(40-25-30-19-11-4-12-20-30)33(35)32(39-24-29-17-9-3-10-18-29)26-37-22-27-13-5-1-6-14-27/h1-21,31-34,36H,22-26H2/q+1/t31?,32?,33-,34?/m0/s1.
What are the key properties of (2S)-2-[1,2-bis(phenylmethoxy)ethyl]-1-hydroxy-3,4-bis(phenylmethoxy)-3,4-dihydro-2H-pyrrol-1-ium?
(2S)-2-[1,2-bis(phenylmethoxy)ethyl]-1-hydroxy-3,4-bis(phenylmethoxy)-3,4-dihydro-2H-pyrrol-1-ium has a molecular weight of 538.66 g/mol, XLogP of 5.81, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[1,2-bis(phenylmethoxy)ethyl]-1-hydroxy-3,4-bis(phenylmethoxy)-3,4-dihydro-2H-pyrrol-1-ium is sourced from PubChem (CID 134972235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).