HLB
Summary
| Name: | 5-[3,3-dimethyl-2-[5-(1,3,3-trimethylindol-2-ylidene)penta-1,3-dienyl]indol-1-ium-1-yl]-~{N}-[8-[[(1~{R},2~{S},3~{S},4~{S},5~{R})-2,3,4,5-tetrakis(oxidanyl)cyclohexyl]amino]octyl]pentanamide |
| Formula: | C45 H65 N4 O5 |
| Formal charge: | 1 |
| Formula weight: | 742.021 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.6 | 5-[3,3-dimethyl-2-[5-(1,3,3-trimethylindol-2-ylidene)penta-1,3-dienyl]indol-1-ium-1-yl]-~{N}-[8-[[(1~{R},2~{S},3~{S},4~{S},5~{R})-2,3,4,5-tetrakis(oxidanyl)cyclohexyl]amino]octyl]pentanamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C45H64N4O5/c1-44(2)32-21-13-15-23-35(32)48(5)38(44)25-11-10-12-26-39-45(3,4)33-22-14-16-24-36(33)49(39)30-20-17-27-40(51)47-29-19-9-7-6-8-18-28-46-34-31-37(50)42(53)43(54)41(34)52/h10-16,21-26,34,37,41-43,46,50,52-54H,6-9,17-20,27-31H2,1-5H3/p+1/t34-,37-,41+,42+,43+/m1/s1 |
| InChIKey | InChI | 1.03 | QVZIJCUKVKFUJR-XDYJFVOXSA-O |
| SMILES_CANONICAL | CACTVS | 3.385 | CN1c2ccccc2C(C)(C)C1=CC=CC=CC3=[N+](CCCCC(=O)NCCCCCCCCN[C@@H]4C[C@@H](O)[C@H](O)[C@@H](O)[C@H]4O)c5ccccc5C3(C)C |
| SMILES | CACTVS | 3.385 | CN1c2ccccc2C(C)(C)C1=CC=CC=CC3=[N+](CCCCC(=O)NCCCCCCCCN[CH]4C[CH](O)[CH](O)[CH](O)[CH]4O)c5ccccc5C3(C)C |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | CC1(c2ccccc2[N+](=C1C=CC=CC=C3C(c4ccccc4N3C)(C)C)CCCCC(=O)NCCCCCCCCN[C@@H]5C[C@H]([C@@H]([C@H]([C@H]5O)O)O)O)C |
| SMILES | OpenEye OEToolkits | 2.0.6 | CC1(c2ccccc2[N+](=C1C=CC=CC=C3C(c4ccccc4N3C)(C)C)CCCCC(=O)NCCCCCCCCNC5CC(C(C(C5O)O)O)O)C |
