4-[6-(4-carbamimidoylphenoxy)hexa-2,4-dienoxy]benzenecarboximidamide;4-[6-(4-cyanophenoxy)hexa-2,4-dienoxy]benzonitrile;1,6-dibromohexa-2,4-diene;ethane;4-hydroxybenzonitrile

C65H87Br2N7O5 — CID 158192246

IUPAC4-[6-(4-carbamimidoylphenoxy)hexa-2,4-dienoxy]benzenecarboximidamide;4-[6-(4-cyanophenoxy)hexa-2,4-dienoxy]benzonitrile;1,6-dibromohexa-2,4-diene;ethane;4-hydroxybenzonitrile
SMILESBrCC=CC=CCBr.CC.CC.CC.CC.CC.CC.N#Cc1ccc(O)cc1.N#Cc1ccc(OCC=CC=CCOc2ccc(C#N)cc2)cc1.[H]/N=C(\N)c1ccc(OCC=CC=CCOc2ccc(/C(N)=N/[H])cc2)cc1
InChIInChI=1S/C20H22N4O2.C20H16N2O2.C7H5NO.C6H8Br2.6C2H6/c21-19(22)15-5-9-17(10-6-15)25-13-3-1-2-4-14-26-18-11-7-16(8-12-18)20(23)24;21-15-17-5-9-19(10-6-17)23-13-3-1-2-4-14-24-20-11-7-18(16-22)8-12-20;8-5-6-1-3-7(9)4-2-6;7-5-3-1-2-4-6-8;6*1-2/h1-12H,13-14H2,(H3,21,22)(H3,23,24);1-12H,13-14H2;1-4,9H;1-4H,5-6H2;6*1-2H3
InChIKeyFZXCKOQVZPIEIB-UHFFFAOYSA-N
MW1206.26 g/mol
LogP17.13
Rot. Bonds19

About 4-[6-(4-carbamimidoylphenoxy)hexa-2,4-dienoxy]benzenecarboximidamide;4-[6-(4-cyanophenoxy)hexa-2,4-dienoxy]benzonitrile;1,6-dibromohexa-2,4-diene;ethane;4-hydroxybenzonitrile

4-[6-(4-carbamimidoylphenoxy)hexa-2,4-dienoxy]benzenecarboximidamide;4-[6-(4-cyanophenoxy)hexa-2,4-dienoxy]benzonitrile;1,6-dibromohexa-2,4-diene;ethane;4-hydroxybenzonitrile (PubChem CID 158192246) has the molecular formula C65H87Br2N7O5 and a molecular weight of 1206.26 g/mol. Its IUPAC name is 4-[6-(4-carbamimidoylphenoxy)hexa-2,4-dienoxy]benzenecarboximidamide;4-[6-(4-cyanophenoxy)hexa-2,4-dienoxy]benzonitrile;1,6-dibromohexa-2,4-diene;ethane;4-hydroxybenzonitrile.

Molecular Properties

Compound Name4-[6-(4-carbamimidoylphenoxy)hexa-2,4-dienoxy]benzenecarboximidamide;4-[6-(4-cyanophenoxy)hexa-2,4-dienoxy]benzonitrile;1,6-dibromohexa-2,4-diene;ethane;4-hydroxybenzonitrile
PubChem CID158192246
Molecular FormulaC65H87Br2N7O5
Molecular Weight1206.26 g/mol
Exact Mass1203.51
IUPAC Name4-[6-(4-carbamimidoylphenoxy)hexa-2,4-dienoxy]benzenecarboximidamide;4-[6-(4-cyanophenoxy)hexa-2,4-dienoxy]benzonitrile;1,6-dibromohexa-2,4-diene;ethane;4-hydroxybenzonitrile
SMILESBrCC=CC=CCBr.CC.CC.CC.CC.CC.CC.N#Cc1ccc(O)cc1.N#Cc1ccc(OCC=CC=CCOc2ccc(C#N)cc2)cc1.[H]/N=C(\N)c1ccc(OCC=CC=CCOc2ccc(/C(N)=N/[H])cc2)cc1
InChIInChI=1S/C20H22N4O2.C20H16N2O2.C7H5NO.C6H8Br2.6C2H6/c21-19(22)15-5-9-17(10-6-15)25-13-3-1-2-4-14-26-18-11-7-16(8-12-18)20(23)24;21-15-17-5-9-19(10-6-17)23-13-3-1-2-4-14-24-20-11-7-18(16-22)8-12-20;8-5-6-1-3-7(9)4-2-6;7-5-3-1-2-4-6-8;6*1-2/h1-12H,13-14H2,(H3,21,22)(H3,23,24);1-12H,13-14H2;1-4,9H;1-4H,5-6H2;6*1-2H3
InChIKeyFZXCKOQVZPIEIB-UHFFFAOYSA-N
XLogP17.13
TPSA228.26 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds19
Heavy Atoms79
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001206.26
LogP ≤ 517.13
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 4-[6-(4-carbamimidoylphenoxy)hexa-2,4-dienoxy]benzenecarboximidamide;4-[6-(4-cyanophenoxy)hexa-2,4-dienoxy]benzonitrile;1,6-dibromohexa-2,4-diene;ethane;4-hydroxybenzonitrile with MolForge

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Related Compounds

4-[(E)-4-[4-[(E)-4-(4-carbamimidoylphenoxy)but-2-enyl]piperazin-1-yl]but-2-enoxy]benzenecarboximidamide;4-[(E)-4-[4-[(E)-4-(4-isocyanophenoxy)but-2-enyl]piperazin-1-yl]but-2-enoxy]benzonitrile
CID 160831542
ethyl 4-(4-bromobut-2-enoxy)benzenecarboximidate
CID 53406809
4-hydroxybenzonitrile;4-prop-2-enoxybenzoic acid
CID 175377266
4-[(E)-but-2-enoxy]benzonitrile
CID 24709745
4-[[4-[(4-carbamimidoylphenoxy)methyl]phenyl]methoxy]benzenecarboximidamide;methane
CID 161112303
4-butoxybenzenecarboximidamide
CID 3015454
4-[3-(4-carbamimidoylphenoxy)propoxy]benzenecarboximidamide;hydrochloride
CID 44573593
4-[2-[bis[2-(4-carbamimidoylphenoxy)ethyl]amino]ethoxy]benzenecarboximidamide
CID 139715205
1-bromooctadecane;4-hydroxybenzonitrile;4-octadecoxybenzonitrile
CID 160523288
4-[5-(4-carbamimidoylphenoxy)pentoxy]benzenecarboximidamide;dihydrochloride
CID 10431865
4-[8-(4-carbamimidoylphenoxy)octoxy]benzenecarboximidamide;methane
CID 158584747
3,5-bis[(4-carbamimidoylphenoxy)methyl]benzenecarboximidamide
CID 139902633

Frequently Asked Questions

What is the IUPAC name of 4-[6-(4-carbamimidoylphenoxy)hexa-2,4-dienoxy]benzenecarboximidamide;4-[6-(4-cyanophenoxy)hexa-2,4-dienoxy]benzonitrile;1,6-dibromohexa-2,4-diene;ethane;4-hydroxybenzonitrile?
The IUPAC name of 4-[6-(4-carbamimidoylphenoxy)hexa-2,4-dienoxy]benzenecarboximidamide;4-[6-(4-cyanophenoxy)hexa-2,4-dienoxy]benzonitrile;1,6-dibromohexa-2,4-diene;ethane;4-hydroxybenzonitrile (CID 158192246) is 4-[6-(4-carbamimidoylphenoxy)hexa-2,4-dienoxy]benzenecarboximidamide;4-[6-(4-cyanophenoxy)hexa-2,4-dienoxy]benzonitrile;1,6-dibromohexa-2,4-diene;ethane;4-hydroxybenzonitrile.
What is the SMILES notation for 4-[6-(4-carbamimidoylphenoxy)hexa-2,4-dienoxy]benzenecarboximidamide;4-[6-(4-cyanophenoxy)hexa-2,4-dienoxy]benzonitrile;1,6-dibromohexa-2,4-diene;ethane;4-hydroxybenzonitrile?
The canonical SMILES for 4-[6-(4-carbamimidoylphenoxy)hexa-2,4-dienoxy]benzenecarboximidamide;4-[6-(4-cyanophenoxy)hexa-2,4-dienoxy]benzonitrile;1,6-dibromohexa-2,4-diene;ethane;4-hydroxybenzonitrile is BrCC=CC=CCBr.CC.CC.CC.CC.CC.CC.N#Cc1ccc(O)cc1.N#Cc1ccc(OCC=CC=CCOc2ccc(C#N)cc2)cc1.[H]/N=C(\N)c1ccc(OCC=CC=CCOc2ccc(/C(N)=N/[H])cc2)cc1.
What is the InChIKey of 4-[6-(4-carbamimidoylphenoxy)hexa-2,4-dienoxy]benzenecarboximidamide;4-[6-(4-cyanophenoxy)hexa-2,4-dienoxy]benzonitrile;1,6-dibromohexa-2,4-diene;ethane;4-hydroxybenzonitrile?
The InChIKey is FZXCKOQVZPIEIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O2.C20H16N2O2.C7H5NO.C6H8Br2.6C2H6/c21-19(22)15-5-9-17(10-6-15)25-13-3-1-2-4-14-26-18-11-7-16(8-12-18)20(23)24;21-15-17-5-9-19(10-6-17)23-13-3-1-2-4-14-24-20-11-7-18(16-22)8-12-20;8-5-6-1-3-7(9)4-2-6;7-5-3-1-2-4-6-8;6*1-2/h1-12H,13-14H2,(H3,21,22)(H3,23,24);1-12H,13-14H2;1-4,9H;1-4H,5-6H2;6*1-2H3.
What are the key properties of 4-[6-(4-carbamimidoylphenoxy)hexa-2,4-dienoxy]benzenecarboximidamide;4-[6-(4-cyanophenoxy)hexa-2,4-dienoxy]benzonitrile;1,6-dibromohexa-2,4-diene;ethane;4-hydroxybenzonitrile?
4-[6-(4-carbamimidoylphenoxy)hexa-2,4-dienoxy]benzenecarboximidamide;4-[6-(4-cyanophenoxy)hexa-2,4-dienoxy]benzonitrile;1,6-dibromohexa-2,4-diene;ethane;4-hydroxybenzonitrile has a molecular weight of 1206.26 g/mol, XLogP of 17.13, 19 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(4-carbamimidoylphenoxy)hexa-2,4-dienoxy]benzenecarboximidamide;4-[6-(4-cyanophenoxy)hexa-2,4-dienoxy]benzonitrile;1,6-dibromohexa-2,4-diene;ethane;4-hydroxybenzonitrile is sourced from PubChem (CID 158192246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).