(3Z)-3-[amino-(4-chloroanilino)methylidene]-2-[6-[[[(Z)-[amino-(4-chloroanilino)methylidene]amino]-(dimethylamino)methylidene]amino]hexyl]-1,1-dimethylguanidine;hydrochloride

C26H39Cl3N10 — CID 44523199

IUPAC(3Z)-3-[amino-(4-chloroanilino)methylidene]-2-[6-[[[(Z)-[amino-(4-chloroanilino)methylidene]amino]-(dimethylamino)methylidene]amino]hexyl]-1,1-dimethylguanidine;hydrochloride
SMILESCN(C)C(/N=C(/N)Nc1ccc(Cl)cc1)=N\CCCCCC/N=C(/N=C(/N)Nc1ccc(Cl)cc1)N(C)C.Cl
InChIInChI=1S/C26H38Cl2N10.ClH/c1-37(2)25(35-23(29)33-21-13-9-19(27)10-14-21)31-17-7-5-6-8-18-32-26(38(3)4)36-24(30)34-22-15-11-20(28)12-16-22;/h9-16H,5-8,17-18H2,1-4H3,(H3,29,31,33,35)(H3,30,32,34,36);1H
InChIKeyLTCZJCTXFNLPHX-UHFFFAOYSA-N
MW598.03 g/mol
LogP4.96
Rot. Bonds9

About (3Z)-3-[amino-(4-chloroanilino)methylidene]-2-[6-[[[(Z)-[amino-(4-chloroanilino)methylidene]amino]-(dimethylamino)methylidene]amino]hexyl]-1,1-dimethylguanidine;hydrochloride

(3Z)-3-[amino-(4-chloroanilino)methylidene]-2-[6-[[[(Z)-[amino-(4-chloroanilino)methylidene]amino]-(dimethylamino)methylidene]amino]hexyl]-1,1-dimethylguanidine;hydrochloride (PubChem CID 44523199) has the molecular formula C26H39Cl3N10 and a molecular weight of 598.03 g/mol. Its IUPAC name is (3Z)-3-[amino-(4-chloroanilino)methylidene]-2-[6-[[[(Z)-[amino-(4-chloroanilino)methylidene]amino]-(dimethylamino)methylidene]amino]hexyl]-1,1-dimethylguanidine;hydrochloride.

Molecular Properties

Compound Name(3Z)-3-[amino-(4-chloroanilino)methylidene]-2-[6-[[[(Z)-[amino-(4-chloroanilino)methylidene]amino]-(dimethylamino)methylidene]amino]hexyl]-1,1-dimethylguanidine;hydrochloride
PubChem CID44523199
Molecular FormulaC26H39Cl3N10
Molecular Weight598.03 g/mol
Exact Mass596.24
IUPAC Name(3Z)-3-[amino-(4-chloroanilino)methylidene]-2-[6-[[[(Z)-[amino-(4-chloroanilino)methylidene]amino]-(dimethylamino)methylidene]amino]hexyl]-1,1-dimethylguanidine;hydrochloride
SMILESCN(C)C(/N=C(/N)Nc1ccc(Cl)cc1)=N\CCCCCC/N=C(/N=C(/N)Nc1ccc(Cl)cc1)N(C)C.Cl
InChIInChI=1S/C26H38Cl2N10.ClH/c1-37(2)25(35-23(29)33-21-13-9-19(27)10-14-21)31-17-7-5-6-8-18-32-26(38(3)4)36-24(30)34-22-15-11-20(28)12-16-22;/h9-16H,5-8,17-18H2,1-4H3,(H3,29,31,33,35)(H3,30,32,34,36);1H
InChIKeyLTCZJCTXFNLPHX-UHFFFAOYSA-N
XLogP4.96
TPSA132.02 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500598.03
LogP ≤ 54.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

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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Related Compounds

2-[6-[[amino-[[amino-(4-chloroanilino)methylidene]amino]methylidene]amino]hexyl]-1-[amino-(4-chloroanilino)methylidene]guanidine dichloride
CID 85066607
(1E)-1-[amino-(4-chloroanilino)methylidene]-2-hexylguanidine;hydrochloride
CID 45260161
2-[6-[[amino-[[amino-(4-chloroanilino)methylidene]amino]methylidene]amino]hexyl]-1-[amino-(4-chloroanilino)methylidene]guanidine;prop-1-ene
CID 70280608
2-[6-[[amino-[[N'-[6-[[amino-[[amino-(4-chloroanilino)methylidene]amino]methylidene]amino]hexyl]carbamimidoyl]amino]methylidene]amino]hexyl]-1-[amino-(4-chloroanilino)methylidene]guanidine
CID 125287601
2-[6-[[amino-[[amino-(4-chloroanilino)methylidene]amino]methylidene]amino]hexyl]-1-[amino-(4-chloroanilino)methylidene]guanidine;phosphoric acid
CID 70657598
2-[6-[[amino-[[amino-(4-chloroanilino)methylidene]amino]methylidene]amino]hexyl]-1-[amino-(4-chloroanilino)methylidene]guanidine;formaldehyde;urea
CID 174805823
2-[6-[[amino-[[amino-(4-chloroanilino)methylidene]amino]methylidene]amino]hexyl]-1-[amino-(4-chloroanilino)methylidene]guanidine;2-methylprop-2-enoic acid;dihydrochloride
CID 68712256
2-[6-[[amino-[[amino-(4-chloroanilino)methylidene]amino]methylidene]amino]hexyl]-1-[amino-(4-chloroanilino)methylidene]guanidine;fluorophosphonic acid
CID 173070773
1-[amino-(4-chloroanilino)methylidene]-2-(3-hydroxypropyl)guanidine
CID 70648810
2-[2-[[amino-[[amino-(4-chloroanilino)methylidene]amino]methylidene]amino]ethyl]-1-[amino-(4-chloroanilino)methylidene]guanidine
CID 70500438
(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
3-[amino-(4-bromoanilino)methylidene]-2-[6-[[[[amino-(4-bromoanilino)methylidene]amino]-(diethylamino)methylidene]amino]hexyl]-1,1-diethylguanidine
CID 75041885

Frequently Asked Questions

What is the IUPAC name of (3Z)-3-[amino-(4-chloroanilino)methylidene]-2-[6-[[[(Z)-[amino-(4-chloroanilino)methylidene]amino]-(dimethylamino)methylidene]amino]hexyl]-1,1-dimethylguanidine;hydrochloride?
The IUPAC name of (3Z)-3-[amino-(4-chloroanilino)methylidene]-2-[6-[[[(Z)-[amino-(4-chloroanilino)methylidene]amino]-(dimethylamino)methylidene]amino]hexyl]-1,1-dimethylguanidine;hydrochloride (CID 44523199) is (3Z)-3-[amino-(4-chloroanilino)methylidene]-2-[6-[[[(Z)-[amino-(4-chloroanilino)methylidene]amino]-(dimethylamino)methylidene]amino]hexyl]-1,1-dimethylguanidine;hydrochloride.
What is the SMILES notation for (3Z)-3-[amino-(4-chloroanilino)methylidene]-2-[6-[[[(Z)-[amino-(4-chloroanilino)methylidene]amino]-(dimethylamino)methylidene]amino]hexyl]-1,1-dimethylguanidine;hydrochloride?
The canonical SMILES for (3Z)-3-[amino-(4-chloroanilino)methylidene]-2-[6-[[[(Z)-[amino-(4-chloroanilino)methylidene]amino]-(dimethylamino)methylidene]amino]hexyl]-1,1-dimethylguanidine;hydrochloride is CN(C)C(/N=C(/N)Nc1ccc(Cl)cc1)=N\CCCCCC/N=C(/N=C(/N)Nc1ccc(Cl)cc1)N(C)C.Cl.
What is the InChIKey of (3Z)-3-[amino-(4-chloroanilino)methylidene]-2-[6-[[[(Z)-[amino-(4-chloroanilino)methylidene]amino]-(dimethylamino)methylidene]amino]hexyl]-1,1-dimethylguanidine;hydrochloride?
The InChIKey is LTCZJCTXFNLPHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38Cl2N10.ClH/c1-37(2)25(35-23(29)33-21-13-9-19(27)10-14-21)31-17-7-5-6-8-18-32-26(38(3)4)36-24(30)34-22-15-11-20(28)12-16-22;/h9-16H,5-8,17-18H2,1-4H3,(H3,29,31,33,35)(H3,30,32,34,36);1H.
What are the key properties of (3Z)-3-[amino-(4-chloroanilino)methylidene]-2-[6-[[[(Z)-[amino-(4-chloroanilino)methylidene]amino]-(dimethylamino)methylidene]amino]hexyl]-1,1-dimethylguanidine;hydrochloride?
(3Z)-3-[amino-(4-chloroanilino)methylidene]-2-[6-[[[(Z)-[amino-(4-chloroanilino)methylidene]amino]-(dimethylamino)methylidene]amino]hexyl]-1,1-dimethylguanidine;hydrochloride has a molecular weight of 598.03 g/mol, XLogP of 4.96, 9 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-[amino-(4-chloroanilino)methylidene]-2-[6-[[[(Z)-[amino-(4-chloroanilino)methylidene]amino]-(dimethylamino)methylidene]amino]hexyl]-1,1-dimethylguanidine;hydrochloride is sourced from PubChem (CID 44523199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).