bis(carbon dioxide);(3S)-1-(4-methylphenyl)-3-[(2S)-2-naphthalen-1-ylpropyl]pyrrolidine;(3S)-3-[(2S)-2-naphthalen-1-ylpropyl]-1-(4-propylphenyl)pyrrolidine;hydrochloride

C52H59ClN2O4 — CID 159846637

IUPACbis(carbon dioxide);(3S)-1-(4-methylphenyl)-3-[(2S)-2-naphthalen-1-ylpropyl]pyrrolidine;(3S)-3-[(2S)-2-naphthalen-1-ylpropyl]-1-(4-propylphenyl)pyrrolidine;hydrochloride
SMILESCCCc1ccc(N2CC[C@H](C[C@H](C)c3cccc4ccccc34)C2)cc1.Cc1ccc(N2CC[C@H](C[C@H](C)c3cccc4ccccc34)C2)cc1.Cl.O=C=O.O=C=O
InChIInChI=1S/C26H31N.C24H27N.2CO2.ClH/c1-3-7-21-12-14-24(15-13-21)27-17-16-22(19-27)18-20(2)25-11-6-9-23-8-4-5-10-26(23)25;1-18-10-12-22(13-11-18)25-15-14-20(17-25)16-19(2)23-9-5-7-21-6-3-4-8-24(21)23;2*2-1-3;/h4-6,8-15,20,22H,3,7,16-19H2,1-2H3;3-13,19-20H,14-17H2,1-2H3;;;1H/t20-,22+;19-,20+;;;/m00.../s1
InChIKeyGXPZKLPOQJENKH-NHVUXDPGSA-N
MW811.51 g/mol
LogP12.24
Rot. Bonds10

About bis(carbon dioxide);(3S)-1-(4-methylphenyl)-3-[(2S)-2-naphthalen-1-ylpropyl]pyrrolidine;(3S)-3-[(2S)-2-naphthalen-1-ylpropyl]-1-(4-propylphenyl)pyrrolidine;hydrochloride

bis(carbon dioxide);(3S)-1-(4-methylphenyl)-3-[(2S)-2-naphthalen-1-ylpropyl]pyrrolidine;(3S)-3-[(2S)-2-naphthalen-1-ylpropyl]-1-(4-propylphenyl)pyrrolidine;hydrochloride (PubChem CID 159846637) has the molecular formula C52H59ClN2O4 and a molecular weight of 811.51 g/mol. Its IUPAC name is bis(carbon dioxide);(3S)-1-(4-methylphenyl)-3-[(2S)-2-naphthalen-1-ylpropyl]pyrrolidine;(3S)-3-[(2S)-2-naphthalen-1-ylpropyl]-1-(4-propylphenyl)pyrrolidine;hydrochloride.

Molecular Properties

Compound Namebis(carbon dioxide);(3S)-1-(4-methylphenyl)-3-[(2S)-2-naphthalen-1-ylpropyl]pyrrolidine;(3S)-3-[(2S)-2-naphthalen-1-ylpropyl]-1-(4-propylphenyl)pyrrolidine;hydrochloride
PubChem CID159846637
Molecular FormulaC52H59ClN2O4
Molecular Weight811.51 g/mol
Exact Mass810.42
IUPAC Namebis(carbon dioxide);(3S)-1-(4-methylphenyl)-3-[(2S)-2-naphthalen-1-ylpropyl]pyrrolidine;(3S)-3-[(2S)-2-naphthalen-1-ylpropyl]-1-(4-propylphenyl)pyrrolidine;hydrochloride
SMILESCCCc1ccc(N2CC[C@H](C[C@H](C)c3cccc4ccccc34)C2)cc1.Cc1ccc(N2CC[C@H](C[C@H](C)c3cccc4ccccc34)C2)cc1.Cl.O=C=O.O=C=O
InChIInChI=1S/C26H31N.C24H27N.2CO2.ClH/c1-3-7-21-12-14-24(15-13-21)27-17-16-22(19-27)18-20(2)25-11-6-9-23-8-4-5-10-26(23)25;1-18-10-12-22(13-11-18)25-15-14-20(17-25)16-19(2)23-9-5-7-21-6-3-4-8-24(21)23;2*2-1-3;/h4-6,8-15,20,22H,3,7,16-19H2,1-2H3;3-13,19-20H,14-17H2,1-2H3;;;1H/t20-,22+;19-,20+;;;/m00.../s1
InChIKeyGXPZKLPOQJENKH-NHVUXDPGSA-N
XLogP12.24
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500811.51
LogP ≤ 512.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis(carbon dioxide);(3S)-1-(4-methylphenyl)-3-[(2S)-2-naphthalen-1-ylpropyl]pyrrolidine;(3S)-3-[(2S)-2-naphthalen-1-ylpropyl]-1-(4-propylphenyl)pyrrolidine;hydrochloride?
The IUPAC name of bis(carbon dioxide);(3S)-1-(4-methylphenyl)-3-[(2S)-2-naphthalen-1-ylpropyl]pyrrolidine;(3S)-3-[(2S)-2-naphthalen-1-ylpropyl]-1-(4-propylphenyl)pyrrolidine;hydrochloride (CID 159846637) is bis(carbon dioxide);(3S)-1-(4-methylphenyl)-3-[(2S)-2-naphthalen-1-ylpropyl]pyrrolidine;(3S)-3-[(2S)-2-naphthalen-1-ylpropyl]-1-(4-propylphenyl)pyrrolidine;hydrochloride.
What is the SMILES notation for bis(carbon dioxide);(3S)-1-(4-methylphenyl)-3-[(2S)-2-naphthalen-1-ylpropyl]pyrrolidine;(3S)-3-[(2S)-2-naphthalen-1-ylpropyl]-1-(4-propylphenyl)pyrrolidine;hydrochloride?
The canonical SMILES for bis(carbon dioxide);(3S)-1-(4-methylphenyl)-3-[(2S)-2-naphthalen-1-ylpropyl]pyrrolidine;(3S)-3-[(2S)-2-naphthalen-1-ylpropyl]-1-(4-propylphenyl)pyrrolidine;hydrochloride is CCCc1ccc(N2CC[C@H](C[C@H](C)c3cccc4ccccc34)C2)cc1.Cc1ccc(N2CC[C@H](C[C@H](C)c3cccc4ccccc34)C2)cc1.Cl.O=C=O.O=C=O.
What is the InChIKey of bis(carbon dioxide);(3S)-1-(4-methylphenyl)-3-[(2S)-2-naphthalen-1-ylpropyl]pyrrolidine;(3S)-3-[(2S)-2-naphthalen-1-ylpropyl]-1-(4-propylphenyl)pyrrolidine;hydrochloride?
The InChIKey is GXPZKLPOQJENKH-NHVUXDPGSA-N. The full InChI is InChI=1S/C26H31N.C24H27N.2CO2.ClH/c1-3-7-21-12-14-24(15-13-21)27-17-16-22(19-27)18-20(2)25-11-6-9-23-8-4-5-10-26(23)25;1-18-10-12-22(13-11-18)25-15-14-20(17-25)16-19(2)23-9-5-7-21-6-3-4-8-24(21)23;2*2-1-3;/h4-6,8-15,20,22H,3,7,16-19H2,1-2H3;3-13,19-20H,14-17H2,1-2H3;;;1H/t20-,22+;19-,20+;;;/m00.../s1.
What are the key properties of bis(carbon dioxide);(3S)-1-(4-methylphenyl)-3-[(2S)-2-naphthalen-1-ylpropyl]pyrrolidine;(3S)-3-[(2S)-2-naphthalen-1-ylpropyl]-1-(4-propylphenyl)pyrrolidine;hydrochloride?
bis(carbon dioxide);(3S)-1-(4-methylphenyl)-3-[(2S)-2-naphthalen-1-ylpropyl]pyrrolidine;(3S)-3-[(2S)-2-naphthalen-1-ylpropyl]-1-(4-propylphenyl)pyrrolidine;hydrochloride has a molecular weight of 811.51 g/mol, XLogP of 12.24, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(carbon dioxide);(3S)-1-(4-methylphenyl)-3-[(2S)-2-naphthalen-1-ylpropyl]pyrrolidine;(3S)-3-[(2S)-2-naphthalen-1-ylpropyl]-1-(4-propylphenyl)pyrrolidine;hydrochloride is sourced from PubChem (CID 159846637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).