(E)-3-[4-[5-[4-[(E)-3-amino-3-iminoprop-1-enyl]phenoxy]pentoxy]phenyl]prop-2-enimidamide;(Z)-3-[4-[5-[4-[(E)-2-isocyanoethenyl]phenoxy]pentoxy]phenyl]prop-2-enenitrile;dihydrochloride

C46H52Cl2N6O4 — CID 159134258

IUPAC(E)-3-[4-[5-[4-[(E)-3-amino-3-iminoprop-1-enyl]phenoxy]pentoxy]phenyl]prop-2-enimidamide;(Z)-3-[4-[5-[4-[(E)-2-isocyanoethenyl]phenoxy]pentoxy]phenyl]prop-2-enenitrile;dihydrochloride
SMILESCl.Cl.[C-]#[N+]/C=C/c1ccc(OCCCCCOc2ccc(/C=C\C#N)cc2)cc1.[H]/N=C(N)/C=C/c1ccc(OCCCCCOc2ccc(/C=C/C(N)=N/[H])cc2)cc1
InChIInChI=1S/C23H28N4O2.C23H22N2O2.2ClH/c24-22(25)14-8-18-4-10-20(11-5-18)28-16-2-1-3-17-29-21-12-6-19(7-13-21)9-15-23(26)27;1-25-17-15-21-9-13-23(14-10-21)27-19-4-2-3-18-26-22-11-7-20(8-12-22)6-5-16-24;;/h4-15H,1-3,16-17H2,(H3,24,25)(H3,26,27);5-15,17H,2-4,18-19H2;2*1H/b14-8+,15-9+;6-5-,17-15+;;
InChIKeyZKYYFFRIMBYBOT-XKVJPXMSSA-N
MW823.87 g/mol
LogP10.80
Rot. Bonds22

About (E)-3-[4-[5-[4-[(E)-3-amino-3-iminoprop-1-enyl]phenoxy]pentoxy]phenyl]prop-2-enimidamide;(Z)-3-[4-[5-[4-[(E)-2-isocyanoethenyl]phenoxy]pentoxy]phenyl]prop-2-enenitrile;dihydrochloride

(E)-3-[4-[5-[4-[(E)-3-amino-3-iminoprop-1-enyl]phenoxy]pentoxy]phenyl]prop-2-enimidamide;(Z)-3-[4-[5-[4-[(E)-2-isocyanoethenyl]phenoxy]pentoxy]phenyl]prop-2-enenitrile;dihydrochloride (PubChem CID 159134258) has the molecular formula C46H52Cl2N6O4 and a molecular weight of 823.87 g/mol. Its IUPAC name is (E)-3-[4-[5-[4-[(E)-3-amino-3-iminoprop-1-enyl]phenoxy]pentoxy]phenyl]prop-2-enimidamide;(Z)-3-[4-[5-[4-[(E)-2-isocyanoethenyl]phenoxy]pentoxy]phenyl]prop-2-enenitrile;dihydrochloride.

Molecular Properties

Compound Name(E)-3-[4-[5-[4-[(E)-3-amino-3-iminoprop-1-enyl]phenoxy]pentoxy]phenyl]prop-2-enimidamide;(Z)-3-[4-[5-[4-[(E)-2-isocyanoethenyl]phenoxy]pentoxy]phenyl]prop-2-enenitrile;dihydrochloride
PubChem CID159134258
Molecular FormulaC46H52Cl2N6O4
Molecular Weight823.87 g/mol
Exact Mass822.34
IUPAC Name(E)-3-[4-[5-[4-[(E)-3-amino-3-iminoprop-1-enyl]phenoxy]pentoxy]phenyl]prop-2-enimidamide;(Z)-3-[4-[5-[4-[(E)-2-isocyanoethenyl]phenoxy]pentoxy]phenyl]prop-2-enenitrile;dihydrochloride
SMILESCl.Cl.[C-]#[N+]/C=C/c1ccc(OCCCCCOc2ccc(/C=C\C#N)cc2)cc1.[H]/N=C(N)/C=C/c1ccc(OCCCCCOc2ccc(/C=C/C(N)=N/[H])cc2)cc1
InChIInChI=1S/C23H28N4O2.C23H22N2O2.2ClH/c24-22(25)14-8-18-4-10-20(11-5-18)28-16-2-1-3-17-29-21-12-6-19(7-13-21)9-15-23(26)27;1-25-17-15-21-9-13-23(14-10-21)27-19-4-2-3-18-26-22-11-7-20(8-12-22)6-5-16-24;;/h4-15H,1-3,16-17H2,(H3,24,25)(H3,26,27);5-15,17H,2-4,18-19H2;2*1H/b14-8+,15-9+;6-5-,17-15+;;
InChIKeyZKYYFFRIMBYBOT-XKVJPXMSSA-N
XLogP10.80
TPSA164.81 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds22
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500823.87
LogP ≤ 510.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (E)-3-[4-[5-[4-[(E)-3-amino-3-iminoprop-1-enyl]phenoxy]pentoxy]phenyl]prop-2-enimidamide;(Z)-3-[4-[5-[4-[(E)-2-isocyanoethenyl]phenoxy]pentoxy]phenyl]prop-2-enenitrile;dihydrochloride with MolForge

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Related Compounds

3-[4-[5-[4-(2-isocyanoethenyl)phenoxy]pentoxy]phenyl]prop-2-enenitrile
CID 72638566
[4-(3-amino-3-iminoprop-1-enyl)phenyl] 3-phenylprop-2-enoate
CID 54323946
4-[5-(4-carbamimidoylphenoxy)pentoxy]benzenecarboximidamide;dihydrochloride
CID 10431865
4-[2-[4-(6-hydroxyhexoxy)phenyl]ethenyl]benzonitrile
CID 139661077
[4-[(Z)-2-cyanoethenyl]-2-methoxyphenyl] (E)-3-(4-propoxyphenyl)prop-2-enoate
CID 19226980
3-[4-(2-methylpropoxy)phenyl]prop-2-enenitrile
CID 169484500
3-[4-(2-methoxyethoxymethoxy)phenyl]prop-2-enenitrile
CID 141093693
3-[4-(12-prop-2-enoyloxydodecoxy)phenyl]prop-2-enoic acid
CID 67554557
4-[8-(4-carbamimidoylphenoxy)octoxy]benzenecarboximidamide;methane
CID 158584747
[4-[(E)-3-(8-hydroxyoctoxy)-3-oxoprop-1-enyl]phenyl] 4-(3-cyanopropoxy)benzoate
CID 86732655
butyl 3-(4-propoxyphenyl)prop-2-enoate
CID 130331854
4-[5-(4-carbamimidoylphenoxy)pentoxy]benzenecarboximidamide;platinum(2+);diiodide
CID 10056078

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[5-[4-[(E)-3-amino-3-iminoprop-1-enyl]phenoxy]pentoxy]phenyl]prop-2-enimidamide;(Z)-3-[4-[5-[4-[(E)-2-isocyanoethenyl]phenoxy]pentoxy]phenyl]prop-2-enenitrile;dihydrochloride?
The IUPAC name of (E)-3-[4-[5-[4-[(E)-3-amino-3-iminoprop-1-enyl]phenoxy]pentoxy]phenyl]prop-2-enimidamide;(Z)-3-[4-[5-[4-[(E)-2-isocyanoethenyl]phenoxy]pentoxy]phenyl]prop-2-enenitrile;dihydrochloride (CID 159134258) is (E)-3-[4-[5-[4-[(E)-3-amino-3-iminoprop-1-enyl]phenoxy]pentoxy]phenyl]prop-2-enimidamide;(Z)-3-[4-[5-[4-[(E)-2-isocyanoethenyl]phenoxy]pentoxy]phenyl]prop-2-enenitrile;dihydrochloride.
What is the SMILES notation for (E)-3-[4-[5-[4-[(E)-3-amino-3-iminoprop-1-enyl]phenoxy]pentoxy]phenyl]prop-2-enimidamide;(Z)-3-[4-[5-[4-[(E)-2-isocyanoethenyl]phenoxy]pentoxy]phenyl]prop-2-enenitrile;dihydrochloride?
The canonical SMILES for (E)-3-[4-[5-[4-[(E)-3-amino-3-iminoprop-1-enyl]phenoxy]pentoxy]phenyl]prop-2-enimidamide;(Z)-3-[4-[5-[4-[(E)-2-isocyanoethenyl]phenoxy]pentoxy]phenyl]prop-2-enenitrile;dihydrochloride is Cl.Cl.[C-]#[N+]/C=C/c1ccc(OCCCCCOc2ccc(/C=C\C#N)cc2)cc1.[H]/N=C(N)/C=C/c1ccc(OCCCCCOc2ccc(/C=C/C(N)=N/[H])cc2)cc1.
What is the InChIKey of (E)-3-[4-[5-[4-[(E)-3-amino-3-iminoprop-1-enyl]phenoxy]pentoxy]phenyl]prop-2-enimidamide;(Z)-3-[4-[5-[4-[(E)-2-isocyanoethenyl]phenoxy]pentoxy]phenyl]prop-2-enenitrile;dihydrochloride?
The InChIKey is ZKYYFFRIMBYBOT-XKVJPXMSSA-N. The full InChI is InChI=1S/C23H28N4O2.C23H22N2O2.2ClH/c24-22(25)14-8-18-4-10-20(11-5-18)28-16-2-1-3-17-29-21-12-6-19(7-13-21)9-15-23(26)27;1-25-17-15-21-9-13-23(14-10-21)27-19-4-2-3-18-26-22-11-7-20(8-12-22)6-5-16-24;;/h4-15H,1-3,16-17H2,(H3,24,25)(H3,26,27);5-15,17H,2-4,18-19H2;2*1H/b14-8+,15-9+;6-5-,17-15+;;.
What are the key properties of (E)-3-[4-[5-[4-[(E)-3-amino-3-iminoprop-1-enyl]phenoxy]pentoxy]phenyl]prop-2-enimidamide;(Z)-3-[4-[5-[4-[(E)-2-isocyanoethenyl]phenoxy]pentoxy]phenyl]prop-2-enenitrile;dihydrochloride?
(E)-3-[4-[5-[4-[(E)-3-amino-3-iminoprop-1-enyl]phenoxy]pentoxy]phenyl]prop-2-enimidamide;(Z)-3-[4-[5-[4-[(E)-2-isocyanoethenyl]phenoxy]pentoxy]phenyl]prop-2-enenitrile;dihydrochloride has a molecular weight of 823.87 g/mol, XLogP of 10.80, 22 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[5-[4-[(E)-3-amino-3-iminoprop-1-enyl]phenoxy]pentoxy]phenyl]prop-2-enimidamide;(Z)-3-[4-[5-[4-[(E)-2-isocyanoethenyl]phenoxy]pentoxy]phenyl]prop-2-enenitrile;dihydrochloride is sourced from PubChem (CID 159134258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).