2-[6-[[amino-[[amino-(4-chloroanilino)methylidene]amino]methylidene]amino]hexyl]-1-[amino-(4-chloroanilino)methylidene]guanidine;4-methyl-8-phenoxy-1-(2-phenylethyl)-2,3-dihydropyrrolo[3,2-c]quinoline;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid

C54H66Cl2N12O8 — CID 173012724

IUPAC2-[6-[[amino-[[amino-(4-chloroanilino)methylidene]amino]methylidene]amino]hexyl]-1-[amino-(4-chloroanilino)methylidene]guanidine;4-methyl-8-phenoxy-1-(2-phenylethyl)-2,3-dihydropyrrolo[3,2-c]quinoline;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid
SMILESCc1nc2ccc(Oc3ccccc3)cc2c2c1CCN2CCc1ccccc1.NC(=N/C(N)=N/CCCCCC/N=C(\N)N=C(N)Nc1ccc(Cl)cc1)Nc1ccc(Cl)cc1.O=C(O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C26H24N2O.C22H30Cl2N10.C6H12O7/c1-19-23-15-17-28(16-14-20-8-4-2-5-9-20)26(23)24-18-22(12-13-25(24)27-19)29-21-10-6-3-7-11-21;23-15-5-9-17(10-6-15)31-21(27)33-19(25)29-13-3-1-2-4-14-30-20(26)34-22(28)32-18-11-7-16(24)8-12-18;7-1-2(8)3(9)4(10)5(11)6(12)13/h2-13,18H,14-17H2,1H3;5-12H,1-4,13-14H2,(H5,25,27,29,31,33)(H5,26,28,30,32,34);2-5,7-11H,1H2,(H,12,13)/t;;2-,3-,4+,5-/m..1/s1
InChIKeyFWBMINCTKNWFMD-LDUGROHGSA-N
MW1082.10 g/mol
LogP5.78
Rot. Bonds19

About 2-[6-[[amino-[[amino-(4-chloroanilino)methylidene]amino]methylidene]amino]hexyl]-1-[amino-(4-chloroanilino)methylidene]guanidine;4-methyl-8-phenoxy-1-(2-phenylethyl)-2,3-dihydropyrrolo[3,2-c]quinoline;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid

2-[6-[[amino-[[amino-(4-chloroanilino)methylidene]amino]methylidene]amino]hexyl]-1-[amino-(4-chloroanilino)methylidene]guanidine;4-methyl-8-phenoxy-1-(2-phenylethyl)-2,3-dihydropyrrolo[3,2-c]quinoline;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid (PubChem CID 173012724) has the molecular formula C54H66Cl2N12O8 and a molecular weight of 1082.10 g/mol. Its IUPAC name is 2-[6-[[amino-[[amino-(4-chloroanilino)methylidene]amino]methylidene]amino]hexyl]-1-[amino-(4-chloroanilino)methylidene]guanidine;4-methyl-8-phenoxy-1-(2-phenylethyl)-2,3-dihydropyrrolo[3,2-c]quinoline;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid.

Molecular Properties

Compound Name2-[6-[[amino-[[amino-(4-chloroanilino)methylidene]amino]methylidene]amino]hexyl]-1-[amino-(4-chloroanilino)methylidene]guanidine;4-methyl-8-phenoxy-1-(2-phenylethyl)-2,3-dihydropyrrolo[3,2-c]quinoline;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid
PubChem CID173012724
Molecular FormulaC54H66Cl2N12O8
Molecular Weight1082.10 g/mol
Exact Mass1080.45
IUPAC Name2-[6-[[amino-[[amino-(4-chloroanilino)methylidene]amino]methylidene]amino]hexyl]-1-[amino-(4-chloroanilino)methylidene]guanidine;4-methyl-8-phenoxy-1-(2-phenylethyl)-2,3-dihydropyrrolo[3,2-c]quinoline;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid
SMILESCc1nc2ccc(Oc3ccccc3)cc2c2c1CCN2CCc1ccccc1.NC(=N/C(N)=N/CCCCCC/N=C(\N)N=C(N)Nc1ccc(Cl)cc1)Nc1ccc(Cl)cc1.O=C(O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C26H24N2O.C22H30Cl2N10.C6H12O7/c1-19-23-15-17-28(16-14-20-8-4-2-5-9-20)26(23)24-18-22(12-13-25(24)27-19)29-21-10-6-3-7-11-21;23-15-5-9-17(10-6-15)31-21(27)33-19(25)29-13-3-1-2-4-14-30-20(26)34-22(28)32-18-11-7-16(24)8-12-18;7-1-2(8)3(9)4(10)5(11)6(12)13/h2-13,18H,14-17H2,1H3;5-12H,1-4,13-14H2,(H5,25,27,29,31,33)(H5,26,28,30,32,34);2-5,7-11H,1H2,(H,12,13)/t;;2-,3-,4+,5-/m..1/s1
InChIKeyFWBMINCTKNWFMD-LDUGROHGSA-N
XLogP5.78
TPSA341.39 Ų
H-Bond Donors12
H-Bond Acceptors11
Rotatable Bonds19
Heavy Atoms76
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001082.10
LogP ≤ 55.78
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 2-[6-[[amino-[[amino-(4-chloroanilino)methylidene]amino]methylidene]amino]hexyl]-1-[amino-(4-chloroanilino)methylidene]guanidine;4-methyl-8-phenoxy-1-(2-phenylethyl)-2,3-dihydropyrrolo[3,2-c]quinoline;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid with MolForge

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Related Compounds

4-methyl-8-phenoxy-1-(2-phenylethyl)-2,3-dihydropyrrolo[3,2-c]quinoline;hydrochloride
CID 66729535
4-methyl-8-phenoxy-1-(2-phenylethyl)-2,3-dihydropyrrolo[3,2-c]quinoline;sulfuric acid
CID 70983110
2-[6-[[amino-[[amino-(4-chloroanilino)methylidene]amino]methylidene]amino]hexyl]-1-[amino-(4-chloroanilino)methylidene]guanidine;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid;propane-1,2,3-triol
CID 131724430
2-[6-[[amino-[[amino-(4-chloroanilino)methylidene]amino]methylidene]amino]hexyl]-1-[amino-(4-chloroanilino)methylidene]guanidine;2,2-bis(hydroxymethyl)propane-1,3-diol;bis((2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid)
CID 173219434
2-[6-[[amino-[[amino-(4-chloroanilino)methylidene]amino]methylidene]amino]hexyl]-1-[amino-(4-chloroanilino)methylidene]guanidine;azane;methyl hydrogen sulfate;bis((2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid)
CID 173248123
2-[6-[[amino-[[amino-(4-chloroanilino)methylidene]amino]methylidene]amino]hexyl]-1-[amino-(4-chloroanilino)methylidene]guanidine;N-octyl-1-[10-(4-octylimino-1-pyridinyl)decyl]pyridin-4-imine;bis((2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid);dihydrochloride
CID 173305876
(1E)-2-[6-[[amino-[(E)-[amino-(4-chloroanilino)methylidene]amino]methylidene]amino]hexyl]-1-[amino-(4-chloroanilino)methylidene]guanidine;2,3-dihydroxybutanedioic acid
CID 71487845
1-[3-(4-methyl-8-phenoxy-2,3-dihydropyrrolo[3,2-c]quinolin-1-yl)propyl]pyrrolidin-2-one
CID 16727229
(1E)-1-[amino-(4-chloroanilino)methylidene]-2-(2-phenylethyl)guanidine
CID 134125827
2-[6-[[amino-[[amino-(4-chloroanilino)methylidene]amino]methylidene]amino]hexyl]-1-[amino-(4-chloroanilino)methylidene]guanidine;bis((2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid);2-phenyl-3,4-dihydro-2H-chromene;7H-purin-6-amine
CID 174872577
2-[6-[[amino-[[amino-(4-chloroanilino)methylidene]amino]methylidene]amino]hexyl]-1-[amino-(4-chloroanilino)methylidene]guanidine;2-hydroxybenzoic acid
CID 69032346
2-[6-[[amino-[[amino-(4-chloroanilino)methylidene]amino]methylidene]amino]hexyl]-1-[amino-(4-chloroanilino)methylidene]guanidine;formaldehyde;urea
CID 174805823

Frequently Asked Questions

What is the IUPAC name of 2-[6-[[amino-[[amino-(4-chloroanilino)methylidene]amino]methylidene]amino]hexyl]-1-[amino-(4-chloroanilino)methylidene]guanidine;4-methyl-8-phenoxy-1-(2-phenylethyl)-2,3-dihydropyrrolo[3,2-c]quinoline;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid?
The IUPAC name of 2-[6-[[amino-[[amino-(4-chloroanilino)methylidene]amino]methylidene]amino]hexyl]-1-[amino-(4-chloroanilino)methylidene]guanidine;4-methyl-8-phenoxy-1-(2-phenylethyl)-2,3-dihydropyrrolo[3,2-c]quinoline;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid (CID 173012724) is 2-[6-[[amino-[[amino-(4-chloroanilino)methylidene]amino]methylidene]amino]hexyl]-1-[amino-(4-chloroanilino)methylidene]guanidine;4-methyl-8-phenoxy-1-(2-phenylethyl)-2,3-dihydropyrrolo[3,2-c]quinoline;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid.
What is the SMILES notation for 2-[6-[[amino-[[amino-(4-chloroanilino)methylidene]amino]methylidene]amino]hexyl]-1-[amino-(4-chloroanilino)methylidene]guanidine;4-methyl-8-phenoxy-1-(2-phenylethyl)-2,3-dihydropyrrolo[3,2-c]quinoline;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid?
The canonical SMILES for 2-[6-[[amino-[[amino-(4-chloroanilino)methylidene]amino]methylidene]amino]hexyl]-1-[amino-(4-chloroanilino)methylidene]guanidine;4-methyl-8-phenoxy-1-(2-phenylethyl)-2,3-dihydropyrrolo[3,2-c]quinoline;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid is Cc1nc2ccc(Oc3ccccc3)cc2c2c1CCN2CCc1ccccc1.NC(=N/C(N)=N/CCCCCC/N=C(\N)N=C(N)Nc1ccc(Cl)cc1)Nc1ccc(Cl)cc1.O=C(O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.
What is the InChIKey of 2-[6-[[amino-[[amino-(4-chloroanilino)methylidene]amino]methylidene]amino]hexyl]-1-[amino-(4-chloroanilino)methylidene]guanidine;4-methyl-8-phenoxy-1-(2-phenylethyl)-2,3-dihydropyrrolo[3,2-c]quinoline;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid?
The InChIKey is FWBMINCTKNWFMD-LDUGROHGSA-N. The full InChI is InChI=1S/C26H24N2O.C22H30Cl2N10.C6H12O7/c1-19-23-15-17-28(16-14-20-8-4-2-5-9-20)26(23)24-18-22(12-13-25(24)27-19)29-21-10-6-3-7-11-21;23-15-5-9-17(10-6-15)31-21(27)33-19(25)29-13-3-1-2-4-14-30-20(26)34-22(28)32-18-11-7-16(24)8-12-18;7-1-2(8)3(9)4(10)5(11)6(12)13/h2-13,18H,14-17H2,1H3;5-12H,1-4,13-14H2,(H5,25,27,29,31,33)(H5,26,28,30,32,34);2-5,7-11H,1H2,(H,12,13)/t;;2-,3-,4+,5-/m..1/s1.
What are the key properties of 2-[6-[[amino-[[amino-(4-chloroanilino)methylidene]amino]methylidene]amino]hexyl]-1-[amino-(4-chloroanilino)methylidene]guanidine;4-methyl-8-phenoxy-1-(2-phenylethyl)-2,3-dihydropyrrolo[3,2-c]quinoline;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid?
2-[6-[[amino-[[amino-(4-chloroanilino)methylidene]amino]methylidene]amino]hexyl]-1-[amino-(4-chloroanilino)methylidene]guanidine;4-methyl-8-phenoxy-1-(2-phenylethyl)-2,3-dihydropyrrolo[3,2-c]quinoline;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid has a molecular weight of 1082.10 g/mol, XLogP of 5.78, 19 rotatable bonds, 12 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[[amino-[[amino-(4-chloroanilino)methylidene]amino]methylidene]amino]hexyl]-1-[amino-(4-chloroanilino)methylidene]guanidine;4-methyl-8-phenoxy-1-(2-phenylethyl)-2,3-dihydropyrrolo[3,2-c]quinoline;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid is sourced from PubChem (CID 173012724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).