(1E)-2-[6-[[amino-[(E)-[amino-(4-chloroanilino)methylidene]amino]methylidene]amino]hexyl]-1-[amino-(4-chloroanilino)methylidene]guanidine;2,3-dihydroxybutanedioic acid

C26H36Cl2N10O6 — CID 71487845

IUPAC(1E)-2-[6-[[amino-[(E)-[amino-(4-chloroanilino)methylidene]amino]methylidene]amino]hexyl]-1-[amino-(4-chloroanilino)methylidene]guanidine;2,3-dihydroxybutanedioic acid
SMILESNC(=N\CCCCCC/N=C(N)/N=C(\N)Nc1ccc(Cl)cc1)/N=C(\N)Nc1ccc(Cl)cc1.O=C(O)C(O)C(O)C(=O)O
InChIInChI=1S/C22H30Cl2N10.C4H6O6/c23-15-5-9-17(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;5-1(3(7)8)2(6)4(9)10/h5-12H,1-4,13-14H2,(H5,25,27,29,31,33)(H5,26,28,30,32,34);1-2,5-6H,(H,7,8)(H,9,10)
InChIKeyODPMEZWIVVLYNJ-UHFFFAOYSA-N
MW655.54 g/mol
LogP1.21
Rot. Bonds12

About (1E)-2-[6-[[amino-[(E)-[amino-(4-chloroanilino)methylidene]amino]methylidene]amino]hexyl]-1-[amino-(4-chloroanilino)methylidene]guanidine;2,3-dihydroxybutanedioic acid

(1E)-2-[6-[[amino-[(E)-[amino-(4-chloroanilino)methylidene]amino]methylidene]amino]hexyl]-1-[amino-(4-chloroanilino)methylidene]guanidine;2,3-dihydroxybutanedioic acid (PubChem CID 71487845) has the molecular formula C26H36Cl2N10O6 and a molecular weight of 655.54 g/mol. Its IUPAC name is (1E)-2-[6-[[amino-[(E)-[amino-(4-chloroanilino)methylidene]amino]methylidene]amino]hexyl]-1-[amino-(4-chloroanilino)methylidene]guanidine;2,3-dihydroxybutanedioic acid.

Molecular Properties

Compound Name(1E)-2-[6-[[amino-[(E)-[amino-(4-chloroanilino)methylidene]amino]methylidene]amino]hexyl]-1-[amino-(4-chloroanilino)methylidene]guanidine;2,3-dihydroxybutanedioic acid
PubChem CID71487845
Molecular FormulaC26H36Cl2N10O6
Molecular Weight655.54 g/mol
Exact Mass654.22
IUPAC Name(1E)-2-[6-[[amino-[(E)-[amino-(4-chloroanilino)methylidene]amino]methylidene]amino]hexyl]-1-[amino-(4-chloroanilino)methylidene]guanidine;2,3-dihydroxybutanedioic acid
SMILESNC(=N\CCCCCC/N=C(N)/N=C(\N)Nc1ccc(Cl)cc1)/N=C(\N)Nc1ccc(Cl)cc1.O=C(O)C(O)C(O)C(=O)O
InChIInChI=1S/C22H30Cl2N10.C4H6O6/c23-15-5-9-17(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;5-1(3(7)8)2(6)4(9)10/h5-12H,1-4,13-14H2,(H5,25,27,29,31,33)(H5,26,28,30,32,34);1-2,5-6H,(H,7,8)(H,9,10)
InChIKeyODPMEZWIVVLYNJ-UHFFFAOYSA-N
XLogP1.21
TPSA292.64 Ų
H-Bond Donors10
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500655.54
LogP ≤ 51.21
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 106

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'}

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Frequently Asked Questions

What is the IUPAC name of (1E)-2-[6-[[amino-[(E)-[amino-(4-chloroanilino)methylidene]amino]methylidene]amino]hexyl]-1-[amino-(4-chloroanilino)methylidene]guanidine;2,3-dihydroxybutanedioic acid?
The IUPAC name of (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) is (1E)-2-[6-[[amino-[(E)-[amino-(4-chloroanilino)methylidene]amino]methylidene]amino]hexyl]-1-[amino-(4-chloroanilino)methylidene]guanidine;2,3-dihydroxybutanedioic acid.
What is the SMILES notation for (1E)-2-[6-[[amino-[(E)-[amino-(4-chloroanilino)methylidene]amino]methylidene]amino]hexyl]-1-[amino-(4-chloroanilino)methylidene]guanidine;2,3-dihydroxybutanedioic acid?
The canonical SMILES for (1E)-2-[6-[[amino-[(E)-[amino-(4-chloroanilino)methylidene]amino]methylidene]amino]hexyl]-1-[amino-(4-chloroanilino)methylidene]guanidine;2,3-dihydroxybutanedioic acid is NC(=N\CCCCCC/N=C(N)/N=C(\N)Nc1ccc(Cl)cc1)/N=C(\N)Nc1ccc(Cl)cc1.O=C(O)C(O)C(O)C(=O)O.
What is the InChIKey of (1E)-2-[6-[[amino-[(E)-[amino-(4-chloroanilino)methylidene]amino]methylidene]amino]hexyl]-1-[amino-(4-chloroanilino)methylidene]guanidine;2,3-dihydroxybutanedioic acid?
The InChIKey is ODPMEZWIVVLYNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30Cl2N10.C4H6O6/c23-15-5-9-17(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;5-1(3(7)8)2(6)4(9)10/h5-12H,1-4,13-14H2,(H5,25,27,29,31,33)(H5,26,28,30,32,34);1-2,5-6H,(H,7,8)(H,9,10).
What are the key properties of (1E)-2-[6-[[amino-[(E)-[amino-(4-chloroanilino)methylidene]amino]methylidene]amino]hexyl]-1-[amino-(4-chloroanilino)methylidene]guanidine;2,3-dihydroxybutanedioic acid?
(1E)-2-[6-[[amino-[(E)-[amino-(4-chloroanilino)methylidene]amino]methylidene]amino]hexyl]-1-[amino-(4-chloroanilino)methylidene]guanidine;2,3-dihydroxybutanedioic acid has a molecular weight of 655.54 g/mol, XLogP of 1.21, 12 rotatable bonds, 10 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1E)-2-[6-[[amino-[(E)-[amino-(4-chloroanilino)methylidene]amino]methylidene]amino]hexyl]-1-[amino-(4-chloroanilino)methylidene]guanidine;2,3-dihydroxybutanedioic acid is sourced from PubChem (CID 71487845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).