KJT
Summary
| Name: | diethyl-[6-[[2-[2-[2-[naphthalen-2-ylsulfonyl-[[(3~{R})-1-(phenylmethyl)piperidin-3-yl]methyl]amino]ethoxy]ethoxy]ethylamino]-oxidanyl-methyl]-7-oxidanylidene-1,3,4,4~{a},5,6,8,8~{a}-octahydronaphthalen-2-ylidene]azanium |
| Formula: | C44 H63 N4 O6 S |
| Formal charge: | 1 |
| Formula weight: | 776.059 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | diethyl-[6-[[2-[2-[2-[naphthalen-2-ylsulfonyl-[[(3~{R})-1-(phenylmethyl)piperidin-3-yl]methyl]amino]ethoxy]ethoxy]ethylamino]-oxidanyl-methyl]-7-oxidanylidene-1,3,4,4~{a},5,6,8,8~{a}-octahydronaphthalen-2-ylidene]azanium |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C44H63N4O6S/c1-3-47(4-2)40-18-16-38-29-42(43(49)30-39(38)27-40)44(50)45-20-23-53-25-26-54-24-22-48(55(51,52)41-19-17-36-14-8-9-15-37(36)28-41)33-35-13-10-21-46(32-35)31-34-11-6-5-7-12-34/h5-9,11-12,14-15,17,19,28,35,38-39,42,44-45,50H,3-4,10,13,16,18,20-27,29-33H2,1-2H3/q+1/t35-,38?,39?,42?,44?/m1/s1 |
| InChIKey | InChI | 1.03 | NSZMSICZTXQEMY-KGDAMGMLSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC[N+](CC)=C1CCC2CC(C(O)NCCOCCOCCN(C[C@@H]3CCCN(C3)Cc4ccccc4)[S](=O)(=O)c5ccc6ccccc6c5)C(=O)CC2C1 |
| SMILES | CACTVS | 3.385 | CC[N+](CC)=C1CCC2CC(C(O)NCCOCCOCCN(C[CH]3CCCN(C3)Cc4ccccc4)[S](=O)(=O)c5ccc6ccccc6c5)C(=O)CC2C1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC[N+](=C1CCC2CC(C(=O)CC2C1)C(NCCOCCOCCN(C[C@@H]3CCCN(C3)Cc4ccccc4)S(=O)(=O)c5ccc6ccccc6c5)O)CC |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC[N+](=C1CCC2CC(C(=O)CC2C1)C(NCCOCCOCCN(CC3CCCN(C3)Cc4ccccc4)S(=O)(=O)c5ccc6ccccc6c5)O)CC |
