General Information of the Compound
| Compound ID |
CP0101580
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| Compound Name |
2,7-dichloro-N-[1-[[(1E)-cycloocten-1-yl]methyl]-1-ethylpiperidin-1-ium-4-yl]-9H-xanthene-9-carboxamide
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| Structure |
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| Formula |
C30H37Cl2N2O2+
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| Molecular Weight |
528.544
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| Canonical SMILES |
CC[N+]1(C\C2=C\CCCCCC2)CCC(CC1)NC(=O)C1c2cc(Cl)ccc2Oc2ccc(Cl)cc12
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| InChI |
InChI=1S/C30H36Cl2N2O2/c1-2-34(20-21-8-6-4-3-5-7-9-21)16-14-24(15-17-34)33-30(35)29-25-18-22(31)10-12-27(25)36-28-13-11-23(32)19-26(28)29/h8,10-13,18-19,24,29H,2-7,9,14-17,20H2,1H3/p+1/b21-8+
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| InChIKey |
VQHKDCUXFKNNMT-ODCIPOBUSA-O
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| Physicochemical Property |
"RO5" indicates the cutoff set by lipinski's rule of five: (1) Molecular weight less than 500 Dalton; (2) xlogp less than 5; (3) No more than 5 hbonddonor (Hydrogen Bond Donor Count); (4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count); (5) No more than 10 rotbonds (Rotatable Bond Count). Show/Hide
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