C273H333N3O26P4+6 — CID 159951579
[6-(diethylamino)-9-[2-[10-(2,5-dihydroxy-3,4-dimethylphenyl)decoxycarbonyl]phenyl]-2,7-dimethylxanthen-3-ylidene]-diethylazanium;10-(2,5-dihydroxy-3,4-dimethoxy-6-methylphenyl)decyl-triphenylphosphanium;10-(2,5-dihydroxy-3,4-dimethylphenyl)decyl 2-[(6Z)-2,7-dimethyl-3-propyl-6-propylidenexanthen-9-yl]benzoate;10-(2,5-dihydroxy-3,4-dimethylphenyl)decyl-triphenylphosphanium;5-(2,5-dihydroxy-3,4-dimethylphenyl)pentyl-triphenylphosphanium;10-(2,5-dihydroxy-3,4,6-trimethylphenyl)decyl-triphenylphosphanium;5-[10-(16,17-dimethoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaen-12-yl)decyl]-2,3-dimethylcyclohexa-2,5-diene-1,4-dione (PubChem CID 159951579) has the molecular formula C273H333N3O26P4+6 and a molecular weight of 4196.56 g/mol. Its IUPAC name is [6-(diethylamino)-9-[2-[10-(2,5-dihydroxy-3,4-dimethylphenyl)decoxycarbonyl]phenyl]-2,7-dimethylxanthen-3-ylidene]-diethylazanium;10-(2,5-dihydroxy-3,4-dimethoxy-6-methylphenyl)decyl-triphenylphosphanium;10-(2,5-dihydroxy-3,4-dimethylphenyl)decyl 2-[(6Z)-2,7-dimethyl-3-propyl-6-propylidenexanthen-9-yl]benzoate;10-(2,5-dihydroxy-3,4-dimethylphenyl)decyl-triphenylphosphanium;5-(2,5-dihydroxy-3,4-dimethylphenyl)pentyl-triphenylphosphanium;10-(2,5-dihydroxy-3,4,6-trimethylphenyl)decyl-triphenylphosphanium;5-[10-(16,17-dimethoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaen-12-yl)decyl]-2,3-dimethylcyclohexa-2,5-diene-1,4-dione.
| Compound Name | [6-(diethylamino)-9-[2-[10-(2,5-dihydroxy-3,4-dimethylphenyl)decoxycarbonyl]phenyl]-2,7-dimethylxanthen-3-ylidene]-diethylazanium;10-(2,5-dihydroxy-3,4-dimethoxy-6-methylphenyl)decyl-triphenylphosphanium;10-(2,5-dihydroxy-3,4-dimethylphenyl)decyl 2-[(6Z)-2,7-dimethyl-3-propyl-6-propylidenexanthen-9-yl]benzoate;10-(2,5-dihydroxy-3,4-dimethylphenyl)decyl-triphenylphosphanium;5-(2,5-dihydroxy-3,4-dimethylphenyl)pentyl-triphenylphosphanium;10-(2,5-dihydroxy-3,4,6-trimethylphenyl)decyl-triphenylphosphanium;5-[10-(16,17-dimethoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaen-12-yl)decyl]-2,3-dimethylcyclohexa-2,5-diene-1,4-dione |
|---|---|
| PubChem CID | 159951579 |
| Molecular Formula | C273H333N3O26P4+6 |
| Molecular Weight | 4196.56 g/mol |
| Exact Mass | 4193.37 |
| IUPAC Name | [6-(diethylamino)-9-[2-[10-(2,5-dihydroxy-3,4-dimethylphenyl)decoxycarbonyl]phenyl]-2,7-dimethylxanthen-3-ylidene]-diethylazanium;10-(2,5-dihydroxy-3,4-dimethoxy-6-methylphenyl)decyl-triphenylphosphanium;10-(2,5-dihydroxy-3,4-dimethylphenyl)decyl 2-[(6Z)-2,7-dimethyl-3-propyl-6-propylidenexanthen-9-yl]benzoate;10-(2,5-dihydroxy-3,4-dimethylphenyl)decyl-triphenylphosphanium;5-(2,5-dihydroxy-3,4-dimethylphenyl)pentyl-triphenylphosphanium;10-(2,5-dihydroxy-3,4,6-trimethylphenyl)decyl-triphenylphosphanium;5-[10-(16,17-dimethoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaen-12-yl)decyl]-2,3-dimethylcyclohexa-2,5-diene-1,4-dione |
| SMILES | CC/C=c1/cc2c(cc1C)=C(c1ccccc1C(=O)OCCCCCCCCCCc1cc(O)c(C)c(C)c1O)c1cc(C)c(CCC)cc1O2.CCN(CC)c1cc2oc3cc(=[N+](CC)CC)c(C)cc-3c(-c3ccccc3C(=O)OCCCCCCCCCCc3cc(O)c(C)c(C)c3O)c2cc1C.COc1c(O)c(C)c(CCCCCCCCCC[P+](c2ccccc2)(c2ccccc2)c2ccccc2)c(O)c1OC.COc1ccc2cc3[n+](cc2c1OC)C(CCCCCCCCCCC1=CC(=O)C(C)=C(C)C1=O)Cc1cc2c(cc1-3)OCO2.Cc1c(C)c(O)c(CCCCCCCCCC[P+](c2ccccc2)(c2ccccc2)c2ccccc2)c(C)c1O.Cc1c(O)cc(CCCCCCCCCC[P+](c2ccccc2)(c2ccccc2)c2ccccc2)c(O)c1C.Cc1c(O)cc(CCCCC[P+](c2ccccc2)(c2ccccc2)c2ccccc2)c(O)c1C |
| InChI | InChI=1S/C48H62N2O5.C46H56O5.C38H44NO6.C37H45O4P.C37H45O2P.C36H43O2P.C31H33O2P/c1-9-49(10-2)41-30-44-39(27-32(41)5)46(40-28-33(6)42(31-45(40)55-44)50(11-3)12-4)37-24-20-21-25-38(37)48(53)54-26-22-18-16-14-13-15-17-19-23-36-29-43(51)34(7)35(8)47(36)52;1-7-19-34-28-42-39(25-30(34)3)44(40-26-31(4)35(20-8-2)29-43(40)51-42)37-22-16-17-23-38(37)46(49)50-24-18-14-12-10-9-11-13-15-21-36-27-41(47)32(5)33(6)45(36)48;1-24-25(2)37(41)27(19-33(24)40)13-11-9-7-5-6-8-10-12-14-29-17-28-20-35-36(45-23-44-35)21-30(28)32-18-26-15-16-34(42-3)38(43-4)31(26)22-39(29)32;1-29-33(35(39)37(41-3)36(40-2)34(29)38)27-19-8-6-4-5-7-9-20-28-42(30-21-13-10-14-22-30,31-23-15-11-16-24-31)32-25-17-12-18-26-32;1-29-30(2)37(39)35(31(3)36(29)38)27-19-8-6-4-5-7-9-20-28-40(32-21-13-10-14-22-32,33-23-15-11-16-24-33)34-25-17-12-18-26-34;1-29-30(2)36(38)31(28-35(29)37)20-12-7-5-3-4-6-8-19-27-39(32-21-13-9-14-22-32,33-23-15-10-16-24-33)34-25-17-11-18-26-34;1-24-25(2)31(33)26(23-30(24)32)15-7-6-14-22-34(27-16-8-3-9-17-27,28-18-10-4-11-19-28)29-20-12-5-13-21-29/h20-21,24-25,27-31,53H,9-19,22-23,26H2,1-8H3;16-17,19,22-23,25-29,47-48H,7-15,18,20-21,24H2,1-6H3;15-16,18-22,29H,5-14,17,23H2,1-4H3;10-18,21-26H,4-9,19-20,27-28H2,1-3H3,(H-,38,39);10-18,21-26H,4-9,19-20,27-28H2,1-3H3,(H-,38,39);9-11,13-18,21-26,28H,3-8,12,19-20,27H2,1-2H3,(H-,37,38);3-5,8-13,16-21,23H,6-7,14-15,22H2,1-2H3,(H-,32,33)/q;;+1;;;;/p+5/b;34-19-;;;;; |
| InChIKey | OCEJGZGNLPFOET-MSNZJWNFSA-S |
| XLogP | 60.88 |
| TPSA | 417.38 Ų |
| H-Bond Donors | 12 |
| H-Bond Acceptors | 27 |
| Rotatable Bonds | 100 |
| Heavy Atoms | 306 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 4196.56 |
| LogP ≤ 5 | 60.88 |
| H-Bond Donors ≤ 5 | 12 |
| H-Bond Acceptors ≤ 10 | 27 |
| Structural Alerts | {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'} |
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