(Q27087988)

Nolpitantium (English)

3 October 2016

chemical formula

C₃₇H₄₅Cl₂N₂O₂⁺

1 reference

based on heuristic

inferred from SMILES

canonical SMILES

CC(C)OC1=CC=CC(=C1)CC(=O)N2CCCC(C2)(CC[N+]34CCC(CC3)(CC4)C5=CC=CC=C5)C6=CC(=C(C=C6)Cl)Cl

1 reference

Nolpitantium (English)

3 October 2016

isomeric SMILES

CC(C)OC1=CC=CC(=C1)CC(=O)N2CCC[C@](C2)(CC[N+]34CCC(CC3)(CC4)C5=CC=CC=C5)C6=CC(=C(C=C6)Cl)Cl

1 reference

Nolpitantium (English)

InChI=1S/C37H45Cl2N2O2/c1-28(2)43-32-11-6-8-29(24-32)25-35(42)40-19-7-14-37(27-40,31-12-13-33(38)34(39)26-31)18-23-41-20-15-36(16-21-41,17-22-41)30-9-4-3-5-10-30/h3-6,8-13,24,26,28H,7,14-23,25,27H2,1-2H3/q+1/t36?,37-,41?/m1/s1

3 October 2016

Identifiers

InChI

1 reference

Nolpitantium (English)

RPDFDSQFBCJTDY-GAQXSTBRSA-N

3 October 2016

InChIKey

1 reference

Global Substance Registration System

Nolpitantium (English)

3 October 2016

2 references

UNII

NR72W2V70N

NOLPITANTIUM (English)

RPDFDSQFBCJTDY-GAQXSTBRSA-N

3 October 2016

InChIKey

9 April 2021

https://commonchemistry.cas.org/detail?cas_rn=155418-05-6

1 reference

1-(2-{(3S)-3-(3,4-Dichlorophenyl)-1-[(3-isopropoxyphenyl)acetyl]-3-piperidinyl}ethyl)-4-phenyl-1-azoniabicyclo[2.2.2]octane (English)

3 October 2016

1 reference

Nolpitantium (English)

3 October 2016

1 reference

Mapping file of InChIStrings, InChIKeys and DTXSIDs for the EPA CompTox Dashboard

NOLPITANTIUM (English)

3 October 2016

1 reference

1 reference

DSSTOX compound identifier

DTXCID0088387

0 references

Guide to Pharmacology Ligand ID

2107

1 reference

stated in

IUPHAR/BPS Guide to PHARMACOLOGY

Guide to Pharmacology Ligand ID

2107

Global Substance Registration System

nolpitantium (English)

3 October 2016

1 reference

UNII

NR72W2V70N

NOLPITANTIUM (English)