General Information of the Compound
| Compound ID |
CP0707832
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| Compound Name |
3-(2-((1E,3E)-5-((E)-3,3-Dimethyl-5-sulfo-1-(3-sulfopropyl)indolin-2-ylidene)penta-1,3-dien-1-yl)-3-methyl-3-(6-((2-(2-(2-(3-methyl-4-(6-(2-((R)-2-methylpyrrolidin-1-yl)ethyl)quinolin-2-yl)-1H-pyrazol-1-yl)ethoxy)ethoxy)ethyl)amino)-6-oxohexyl)-5-sulfo-3H-indol-1-ium-1-yl)propane-1-sulfonate
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| Structure |
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| Formula |
C62H81N7O15S4
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| Molecular Weight |
1292.632
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| Canonical SMILES |
Cc1nn(CCOCCOCCNC(=O)CCCCCC2(C)C(/C=C/C=C/C=C3/N(CCCS(=O)(=O)O)c4ccc(S(=O)(=O)O)cc4C3(C)C)=[N+](CCCS(=O)(=O)[O-])c3ccc(S(=O)(=O)O)cc32)cc1-c1ccc2cc(CCN3CCC[C@H]3C)ccc2n1
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| InChI |
InChI=1S/C62H81N7O15S4/c1-45-15-12-30-66(45)33-27-47-19-23-54-48(41-47)20-24-55(64-54)51-44-67(65-46(51)2)34-36-84-38-37-83-35-29-63-60(70)18-10-7-11-28-62(5)53-43-50(88(80,81)82)22-26-57(53)69(32-14-40-86(74,75)76)59(62)17-9-6-8-16-58-61(3,4)52-42-49(87(77,78)79)21-25-56(52)68(58)31-13-39-85(71,72)73/h6,8-9,16-17,19-26,41-45H,7,10-15,18,27-40H2,1-5H3,(H4-,63,70,71,72,73,74,75,76,77,78,79,80,81,82)/t45-,62?/m1/s1
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| InChIKey |
NMZPBNMJPWEQGW-NZVNFOOKSA-N
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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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