disodium;bis(4-chloroaniline);4-(4-chlorophenyl)-3-iminobutanenitrile;1-(4-chlorophenyl)octane-2,4-diimine;bis(dicyanoazanide);1-isocyano-2-propylguanidine;bis(propan-1-amine)

C51H68Cl4N18Na2 — CID 164997375

IUPACdisodium;bis(4-chloroaniline);4-(4-chlorophenyl)-3-iminobutanenitrile;1-(4-chlorophenyl)octane-2,4-diimine;bis(dicyanoazanide);1-isocyano-2-propylguanidine;bis(propan-1-amine)
SMILESCCCN.CCCN.N#C[N-]C#N.N#C[N-]C#N.Nc1ccc(Cl)cc1.Nc1ccc(Cl)cc1.[C-]#[N+]N/C(N)=N/CCC.[H]/N=C(\C/C(CCCC)=N/[H])Cc1ccc(Cl)cc1.[H]/N=C(\CC#N)Cc1ccc(Cl)cc1.[Na+].[Na+]
InChIInChI=1S/C14H19ClN2.C10H9ClN2.2C6H6ClN.C5H10N4.2C3H9N.2C2N3.2Na/c1-2-3-4-13(16)10-14(17)9-11-5-7-12(15)8-6-11;11-9-3-1-8(2-4-9)7-10(13)5-6-12;2*7-5-1-3-6(8)4-2-5;1-3-4-8-5(6)9-7-2;2*1-2-3-4;2*3-1-5-2-4;;/h5-8,16-17H,2-4,9-10H2,1H3;1-4,13H,5,7H2;2*1-4H,8H2;3-4H2,1H3,(H3,6,8,9);2*2-4H2,1H3;;;;/q;;;;;;;2*-1;2*+1/b16-13+,17-14-;13-10+;;;;;;;;;
InChIKeyHSZMBILSRCOCDB-WYGSAJSPSA-N
MW1121.02 g/mol
LogP6.66
Rot. Bonds14

About disodium;bis(4-chloroaniline);4-(4-chlorophenyl)-3-iminobutanenitrile;1-(4-chlorophenyl)octane-2,4-diimine;bis(dicyanoazanide);1-isocyano-2-propylguanidine;bis(propan-1-amine)

disodium;bis(4-chloroaniline);4-(4-chlorophenyl)-3-iminobutanenitrile;1-(4-chlorophenyl)octane-2,4-diimine;bis(dicyanoazanide);1-isocyano-2-propylguanidine;bis(propan-1-amine) (PubChem CID 164997375) has the molecular formula C51H68Cl4N18Na2 and a molecular weight of 1121.02 g/mol. Its IUPAC name is disodium;bis(4-chloroaniline);4-(4-chlorophenyl)-3-iminobutanenitrile;1-(4-chlorophenyl)octane-2,4-diimine;bis(dicyanoazanide);1-isocyano-2-propylguanidine;bis(propan-1-amine).

Molecular Properties

Compound Namedisodium;bis(4-chloroaniline);4-(4-chlorophenyl)-3-iminobutanenitrile;1-(4-chlorophenyl)octane-2,4-diimine;bis(dicyanoazanide);1-isocyano-2-propylguanidine;bis(propan-1-amine)
PubChem CID164997375
Molecular FormulaC51H68Cl4N18Na2
Molecular Weight1121.02 g/mol
Exact Mass1118.44
IUPAC Namedisodium;bis(4-chloroaniline);4-(4-chlorophenyl)-3-iminobutanenitrile;1-(4-chlorophenyl)octane-2,4-diimine;bis(dicyanoazanide);1-isocyano-2-propylguanidine;bis(propan-1-amine)
SMILESCCCN.CCCN.N#C[N-]C#N.N#C[N-]C#N.Nc1ccc(Cl)cc1.Nc1ccc(Cl)cc1.[C-]#[N+]N/C(N)=N/CCC.[H]/N=C(\C/C(CCCC)=N/[H])Cc1ccc(Cl)cc1.[H]/N=C(\CC#N)Cc1ccc(Cl)cc1.[Na+].[Na+]
InChIInChI=1S/C14H19ClN2.C10H9ClN2.2C6H6ClN.C5H10N4.2C3H9N.2C2N3.2Na/c1-2-3-4-13(16)10-14(17)9-11-5-7-12(15)8-6-11;11-9-3-1-8(2-4-9)7-10(13)5-6-12;2*7-5-1-3-6(8)4-2-5;1-3-4-8-5(6)9-7-2;2*1-2-3-4;2*3-1-5-2-4;;/h5-8,16-17H,2-4,9-10H2,1H3;1-4,13H,5,7H2;2*1-4H,8H2;3-4H2,1H3,(H3,6,8,9);2*2-4H2,1H3;;;;/q;;;;;;;2*-1;2*+1/b16-13+,17-14-;13-10+;;;;;;;;;
InChIKeyHSZMBILSRCOCDB-WYGSAJSPSA-N
XLogP6.66
TPSA377.55 Ų
H-Bond Donors9
H-Bond Acceptors13
Rotatable Bonds14
Heavy Atoms75
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001121.02
LogP ≤ 56.66
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze disodium;bis(4-chloroaniline);4-(4-chlorophenyl)-3-iminobutanenitrile;1-(4-chlorophenyl)octane-2,4-diimine;bis(dicyanoazanide);1-isocyano-2-propylguanidine;bis(propan-1-amine) with MolForge

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Related Compounds

1-[amino-(4-methylanilino)methylidene]-2-[11-(4-chlorophenyl)-8,10-diiminoundecyl]guanidine
CID 146986498
1-[N'-(6-aminohexyl)carbamimidoyl]-2-(9-cyano-8-iminononyl)guanidine
CID 158684946
1-[2-(4-chlorophenyl)ethyl]-2-propylguanidine
CID 62362687
3-iminoheptanimidamide
CID 158715697
N-[(E)-(1-amino-2-cyanoethylidene)amino]-2-(4-chlorophenyl)acetamide
CID 10634467
acetonitrile;4-chloroaniline
CID 174309916
1-(2,4-dichlorophenyl)-2-propylguanidine
CID 62380712
1-(N'-butylcarbamimidoyl)-3-(4-chlorophenyl)thiourea
CID 10826971
1-[2-(4-chlorophenyl)ethyl]-2-(3-ethoxypropyl)guanidine;hydroiodide
CID 111024774
3-(2-iminopentyl)benzonitrile
CID 174650281
1-[4-(4-chlorophenyl)-3-methoxyphenyl]pentan-2-imine
CID 175270117
benzene-1,3-diamine;2-butyl-1-carbamimidoylguanidine;hydrochloride
CID 176543735

Frequently Asked Questions

What is the IUPAC name of disodium;bis(4-chloroaniline);4-(4-chlorophenyl)-3-iminobutanenitrile;1-(4-chlorophenyl)octane-2,4-diimine;bis(dicyanoazanide);1-isocyano-2-propylguanidine;bis(propan-1-amine)?
The IUPAC name of disodium;bis(4-chloroaniline);4-(4-chlorophenyl)-3-iminobutanenitrile;1-(4-chlorophenyl)octane-2,4-diimine;bis(dicyanoazanide);1-isocyano-2-propylguanidine;bis(propan-1-amine) (CID 164997375) is disodium;bis(4-chloroaniline);4-(4-chlorophenyl)-3-iminobutanenitrile;1-(4-chlorophenyl)octane-2,4-diimine;bis(dicyanoazanide);1-isocyano-2-propylguanidine;bis(propan-1-amine).
What is the SMILES notation for disodium;bis(4-chloroaniline);4-(4-chlorophenyl)-3-iminobutanenitrile;1-(4-chlorophenyl)octane-2,4-diimine;bis(dicyanoazanide);1-isocyano-2-propylguanidine;bis(propan-1-amine)?
The canonical SMILES for disodium;bis(4-chloroaniline);4-(4-chlorophenyl)-3-iminobutanenitrile;1-(4-chlorophenyl)octane-2,4-diimine;bis(dicyanoazanide);1-isocyano-2-propylguanidine;bis(propan-1-amine) is CCCN.CCCN.N#C[N-]C#N.N#C[N-]C#N.Nc1ccc(Cl)cc1.Nc1ccc(Cl)cc1.[C-]#[N+]N/C(N)=N/CCC.[H]/N=C(\C/C(CCCC)=N/[H])Cc1ccc(Cl)cc1.[H]/N=C(\CC#N)Cc1ccc(Cl)cc1.[Na+].[Na+].
What is the InChIKey of disodium;bis(4-chloroaniline);4-(4-chlorophenyl)-3-iminobutanenitrile;1-(4-chlorophenyl)octane-2,4-diimine;bis(dicyanoazanide);1-isocyano-2-propylguanidine;bis(propan-1-amine)?
The InChIKey is HSZMBILSRCOCDB-WYGSAJSPSA-N. The full InChI is InChI=1S/C14H19ClN2.C10H9ClN2.2C6H6ClN.C5H10N4.2C3H9N.2C2N3.2Na/c1-2-3-4-13(16)10-14(17)9-11-5-7-12(15)8-6-11;11-9-3-1-8(2-4-9)7-10(13)5-6-12;2*7-5-1-3-6(8)4-2-5;1-3-4-8-5(6)9-7-2;2*1-2-3-4;2*3-1-5-2-4;;/h5-8,16-17H,2-4,9-10H2,1H3;1-4,13H,5,7H2;2*1-4H,8H2;3-4H2,1H3,(H3,6,8,9);2*2-4H2,1H3;;;;/q;;;;;;;2*-1;2*+1/b16-13+,17-14-;13-10+;;;;;;;;;.
What are the key properties of disodium;bis(4-chloroaniline);4-(4-chlorophenyl)-3-iminobutanenitrile;1-(4-chlorophenyl)octane-2,4-diimine;bis(dicyanoazanide);1-isocyano-2-propylguanidine;bis(propan-1-amine)?
disodium;bis(4-chloroaniline);4-(4-chlorophenyl)-3-iminobutanenitrile;1-(4-chlorophenyl)octane-2,4-diimine;bis(dicyanoazanide);1-isocyano-2-propylguanidine;bis(propan-1-amine) has a molecular weight of 1121.02 g/mol, XLogP of 6.66, 14 rotatable bonds, 9 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;bis(4-chloroaniline);4-(4-chlorophenyl)-3-iminobutanenitrile;1-(4-chlorophenyl)octane-2,4-diimine;bis(dicyanoazanide);1-isocyano-2-propylguanidine;bis(propan-1-amine) is sourced from PubChem (CID 164997375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).