KJ4
Summary
| Name: | N-{3-[(2Z,4S)-1-(2-{[2-(2-amino-1H-imidazol-1-yl)ethyl](methyl)amino}ethyl)-3-(3-cyclohexylpropyl)-2-iminoimidazolidin-4-yl]propyl}guanidine |
| Formula: | C24 H46 N10 |
| Formal charge: | 0 |
| Formula weight: | 474.689 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | N-{3-[(2Z,4S)-1-(2-{[2-(2-amino-1H-imidazol-1-yl)ethyl](methyl)amino}ethyl)-3-(3-cyclohexylpropyl)-2-iminoimidazolidin-4-yl]propyl}guanidine |
| OpenEye OEToolkits | 2.0.6 | 1-[3-[(4~{S})-2-azanylidene-1-[2-[2-(2-azanylimidazol-1-yl)ethyl-methyl-amino]ethyl]-3-(3-cyclohexylpropyl)imidazolidin-4-yl]propyl]guanidine |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | C(CCC2CN(CCN(C)CCn1ccnc1N)\C(=N)N2CCCC3CCCCC3)N\C(=N)N |
| InChI | InChI | 1.03 | InChI=1S/C24H46N10/c1-31(15-17-32-14-12-30-23(32)27)16-18-33-19-21(10-5-11-29-22(25)26)34(24(33)28)13-6-9-20-7-3-2-4-8-20/h12,14,20-21,28H,2-11,13,15-19H2,1H3,(H2,27,30)(H4,25,26,29)/b28-24-/t21-/m0/s1 |
| InChIKey | InChI | 1.03 | LDGRSKSJJICZTA-QTEAAIINSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CN(CCN1C[C@H](CCCNC(N)=N)N(CCCC2CCCCC2)C1=N)CCn3ccnc3N |
| SMILES | CACTVS | 3.385 | CN(CCN1C[CH](CCCNC(N)=N)N(CCCC2CCCCC2)C1=N)CCn3ccnc3N |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | [H]/N=C\1/N(C[C@@H](N1CCCC2CCCCC2)CCCN/C(=N/[H])/N)CCN(C)CCn3ccnc3N |
| SMILES | OpenEye OEToolkits | 2.0.6 | CN(CCn1ccnc1N)CCN2CC(N(C2=N)CCCC3CCCCC3)CCCNC(=N)N |
