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UCB

Summary
Name:1-(CYCLOHEPTYLMETHYL)-4-{[(2,7-DICHLORO-9H-XANTHEN-9-YL)CARBONYL]AMINO}-1-ETHYLPIPERIDINIUM
Synonyms:UCB35625
Formula:C29 H37 Cl2 N2 O2
Formal charge:1
Formula weight:516.522 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs10.04trans-1-(cycloheptylmethyl)-4-{[(2,7-dichloro-9H-xanthen-9-yl)carbonyl]amino}-1-ethylpiperidinium
OpenEye OEToolkits1.5.02,7-dichloro-N-[1-(cycloheptylmethyl)-1-ethyl-piperidin-1-ium-4-yl]-9H-xanthene-9-carboxamide

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs10.04Clc5cc2c(Oc1ccc(Cl)cc1C2C(=O)NC4CC[N+](CC)(CC3CCCCCC3)CC4)cc5
SMILES_CANONICALCACTVS3.341CC[N@@+]1(CC[C@@H](CC1)NC(=O)[C@H]2c3cc(Cl)ccc3Oc4ccc(Cl)cc24)CC5CCCCCC5
SMILESCACTVS3.341CC[N+]1(CC[CH](CC1)NC(=O)[CH]2c3cc(Cl)ccc3Oc4ccc(Cl)cc24)CC5CCCCCC5
SMILES_CANONICALOpenEye OEToolkits1.5.0CC[N+]1(CCC(CC1)NC(=O)C2c3cc(ccc3Oc4c2cc(cc4)Cl)Cl)CC5CCCCCC5
SMILESOpenEye OEToolkits1.5.0CC[N+]1(CCC(CC1)NC(=O)C2c3cc(ccc3Oc4c2cc(cc4)Cl)Cl)CC5CCCCCC5
InChIInChI1.03InChI=1S/C29H36Cl2N2O2/c1-2-33(19-20-7-5-3-4-6-8-20)15-13-23(14-16-33)32-29(34)28-24-17-21(30)9-11-26(24)35-27-12-10-22(31)18-25(27)28/h9-12,17-18,20,23,28H,2-8,13-16,19H2,1H3/p+1/t23-,33-
InChIKeyInChI1.03ZTXGBIXSMSZDOC-ZOKJZWPRSA-O

222624

数据于2024-07-17公开中

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