bis(3,3-bis[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-2-phenylprop-2-enenitrile);pentahydrochloride

C70H91Cl5N10O4 — CID 134148719

IUPACbis(3,3-bis[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-2-phenylprop-2-enenitrile);pentahydrochloride
SMILESCN1CCN(CCOc2ccc(C(=C(C#N)c3ccccc3)c3ccc(OCCN4CCN(C)CC4)cc3)cc2)CC1.CN1CCN(CCOc2ccc(C(=C(C#N)c3ccccc3)c3ccc(OCCN4CCN(C)CC4)cc3)cc2)CC1.Cl.Cl.Cl.Cl.Cl
InChIInChI=1S/2C35H43N5O2.5ClH/c2*1-37-16-20-39(21-17-37)24-26-41-32-12-8-30(9-13-32)35(34(28-36)29-6-4-3-5-7-29)31-10-14-33(15-11-31)42-27-25-40-22-18-38(2)19-23-40;;;;;/h2*3-15H,16-27H2,1-2H3;5*1H
InChIKeySNCUVJAIVYOAAH-UHFFFAOYSA-N
MW1313.83 g/mol
LogP10.95
Rot. Bonds22

About bis(3,3-bis[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-2-phenylprop-2-enenitrile);pentahydrochloride

bis(3,3-bis[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-2-phenylprop-2-enenitrile);pentahydrochloride (PubChem CID 134148719) has the molecular formula C70H91Cl5N10O4 and a molecular weight of 1313.83 g/mol. Its IUPAC name is bis(3,3-bis[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-2-phenylprop-2-enenitrile);pentahydrochloride.

Molecular Properties

Compound Namebis(3,3-bis[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-2-phenylprop-2-enenitrile);pentahydrochloride
PubChem CID134148719
Molecular FormulaC70H91Cl5N10O4
Molecular Weight1313.83 g/mol
Exact Mass1310.57
IUPAC Namebis(3,3-bis[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-2-phenylprop-2-enenitrile);pentahydrochloride
SMILESCN1CCN(CCOc2ccc(C(=C(C#N)c3ccccc3)c3ccc(OCCN4CCN(C)CC4)cc3)cc2)CC1.CN1CCN(CCOc2ccc(C(=C(C#N)c3ccccc3)c3ccc(OCCN4CCN(C)CC4)cc3)cc2)CC1.Cl.Cl.Cl.Cl.Cl
InChIInChI=1S/2C35H43N5O2.5ClH/c2*1-37-16-20-39(21-17-37)24-26-41-32-12-8-30(9-13-32)35(34(28-36)29-6-4-3-5-7-29)31-10-14-33(15-11-31)42-27-25-40-22-18-38(2)19-23-40;;;;;/h2*3-15H,16-27H2,1-2H3;5*1H
InChIKeySNCUVJAIVYOAAH-UHFFFAOYSA-N
XLogP10.95
TPSA110.42 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds22
Heavy Atoms89
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001313.83
LogP ≤ 510.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

3,3-Bis[4-[2-(diethylamino)ethoxy]phenyl]-2-phenylprop-2-enenitrile
CID 10436416
(Z)-3-[4-(2-morpholin-4-ylethoxy)phenyl]-2,3-diphenylprop-2-enenitrile;hydrochloride
CID 134133952
3,3-Bis[4-(2-morpholin-4-ylethoxy)phenyl]-2-phenylprop-2-enenitrile;dihydrochloride
CID 134149281
(E)-3-[4-(2-morpholin-4-ylethoxy)phenyl]-2,3-diphenylprop-2-enenitrile;hydrochloride
CID 134149623
4-[2-[4-[1-[4-(2-Morpholin-4-ylethoxy)phenyl]-2-phenylbut-1-enyl]phenoxy]ethyl]morpholine
CID 24753965
PKC-IN-6c
CID 132578496
Triethyl-[2-[4-[1,2,2-tris[4-[2-(triethylazaniumyl)ethoxy]phenyl]ethenyl]phenoxy]ethyl]azanium
CID 44611206
N,N'-bis[2-[4-[(Z)-1,2-diphenylbut-1-enyl]phenoxy]ethyl]-1-fluoro-N,N'-dimethylethane-1,2-diamine
CID 70287384
(Z)-3-[4-(2-morpholin-4-ylethoxy)phenyl]-2,3-diphenylprop-2-enenitrile
CID 134133953
3,3-Bis[4-(2-morpholin-4-ylethoxy)phenyl]-2-phenylprop-2-enenitrile
CID 134149282
(E)-3-[4-(2-morpholin-4-ylethoxy)phenyl]-2,3-diphenylprop-2-enenitrile
CID 134149624
4-[2-[4-[3-(4-Methoxyphenyl)-2-methyl-1-[4-(2-morpholin-4-ylethoxy)phenyl]prop-1-enyl]phenoxy]ethyl]morpholine
CID 155927786

Frequently Asked Questions

What is the IUPAC name of bis(3,3-bis[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-2-phenylprop-2-enenitrile);pentahydrochloride?
The IUPAC name of bis(3,3-bis[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-2-phenylprop-2-enenitrile);pentahydrochloride (CID 134148719) is bis(3,3-bis[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-2-phenylprop-2-enenitrile);pentahydrochloride.
What is the SMILES notation for bis(3,3-bis[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-2-phenylprop-2-enenitrile);pentahydrochloride?
The canonical SMILES for bis(3,3-bis[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-2-phenylprop-2-enenitrile);pentahydrochloride is CN1CCN(CCOc2ccc(C(=C(C#N)c3ccccc3)c3ccc(OCCN4CCN(C)CC4)cc3)cc2)CC1.CN1CCN(CCOc2ccc(C(=C(C#N)c3ccccc3)c3ccc(OCCN4CCN(C)CC4)cc3)cc2)CC1.Cl.Cl.Cl.Cl.Cl.
What is the InChIKey of bis(3,3-bis[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-2-phenylprop-2-enenitrile);pentahydrochloride?
The InChIKey is SNCUVJAIVYOAAH-UHFFFAOYSA-N. The full InChI is InChI=1S/2C35H43N5O2.5ClH/c2*1-37-16-20-39(21-17-37)24-26-41-32-12-8-30(9-13-32)35(34(28-36)29-6-4-3-5-7-29)31-10-14-33(15-11-31)42-27-25-40-22-18-38(2)19-23-40;;;;;/h2*3-15H,16-27H2,1-2H3;5*1H.
What are the key properties of bis(3,3-bis[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-2-phenylprop-2-enenitrile);pentahydrochloride?
bis(3,3-bis[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-2-phenylprop-2-enenitrile);pentahydrochloride has a molecular weight of 1313.83 g/mol, XLogP of 10.95, 22 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3,3-bis[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-2-phenylprop-2-enenitrile);pentahydrochloride is sourced from PubChem (CID 134148719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).