N'-propan-2-yl-4-[3-[4-(N'-propan-2-ylcarbamimidoyl)phenyl]phenyl]benzenecarboximidamide;dihydrochloride

C26H32Cl2N4 — CID 90664617

IUPACN'-propan-2-yl-4-[3-[4-(N'-propan-2-ylcarbamimidoyl)phenyl]phenyl]benzenecarboximidamide;dihydrochloride
SMILESCC(C)/N=C(\N)c1ccc(-c2cccc(-c3ccc(/C(N)=N/C(C)C)cc3)c2)cc1.Cl.Cl
InChIInChI=1S/C26H30N4.2ClH/c1-17(2)29-25(27)21-12-8-19(9-13-21)23-6-5-7-24(16-23)20-10-14-22(15-11-20)26(28)30-18(3)4;;/h5-18H,1-4H3,(H2,27,29)(H2,28,30);2*1H
InChIKeyWWPUOWPQZKXQEP-UHFFFAOYSA-N
MW471.48 g/mol
LogP6.09
Rot. Bonds6

About N'-propan-2-yl-4-[3-[4-(N'-propan-2-ylcarbamimidoyl)phenyl]phenyl]benzenecarboximidamide;dihydrochloride

N'-propan-2-yl-4-[3-[4-(N'-propan-2-ylcarbamimidoyl)phenyl]phenyl]benzenecarboximidamide;dihydrochloride (PubChem CID 90664617) has the molecular formula C26H32Cl2N4 and a molecular weight of 471.48 g/mol. Its IUPAC name is N'-propan-2-yl-4-[3-[4-(N'-propan-2-ylcarbamimidoyl)phenyl]phenyl]benzenecarboximidamide;dihydrochloride.

Molecular Properties

Compound NameN'-propan-2-yl-4-[3-[4-(N'-propan-2-ylcarbamimidoyl)phenyl]phenyl]benzenecarboximidamide;dihydrochloride
PubChem CID90664617
Molecular FormulaC26H32Cl2N4
Molecular Weight471.48 g/mol
Exact Mass470.20
IUPAC NameN'-propan-2-yl-4-[3-[4-(N'-propan-2-ylcarbamimidoyl)phenyl]phenyl]benzenecarboximidamide;dihydrochloride
SMILESCC(C)/N=C(\N)c1ccc(-c2cccc(-c3ccc(/C(N)=N/C(C)C)cc3)c2)cc1.Cl.Cl
InChIInChI=1S/C26H30N4.2ClH/c1-17(2)29-25(27)21-12-8-19(9-13-21)23-6-5-7-24(16-23)20-10-14-22(15-11-20)26(28)30-18(3)4;;/h5-18H,1-4H3,(H2,27,29)(H2,28,30);2*1H
InChIKeyWWPUOWPQZKXQEP-UHFFFAOYSA-N
XLogP6.09
TPSA76.76 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.48
LogP ≤ 56.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N'-propan-2-yl-4-[3-[4-(N'-propan-2-ylcarbamimidoyl)phenyl]phenyl]benzenecarboximidamide;dihydrochloride?
The IUPAC name of N'-propan-2-yl-4-[3-[4-(N'-propan-2-ylcarbamimidoyl)phenyl]phenyl]benzenecarboximidamide;dihydrochloride (CID 90664617) is N'-propan-2-yl-4-[3-[4-(N'-propan-2-ylcarbamimidoyl)phenyl]phenyl]benzenecarboximidamide;dihydrochloride.
What is the SMILES notation for N'-propan-2-yl-4-[3-[4-(N'-propan-2-ylcarbamimidoyl)phenyl]phenyl]benzenecarboximidamide;dihydrochloride?
The canonical SMILES for N'-propan-2-yl-4-[3-[4-(N'-propan-2-ylcarbamimidoyl)phenyl]phenyl]benzenecarboximidamide;dihydrochloride is CC(C)/N=C(\N)c1ccc(-c2cccc(-c3ccc(/C(N)=N/C(C)C)cc3)c2)cc1.Cl.Cl.
What is the InChIKey of N'-propan-2-yl-4-[3-[4-(N'-propan-2-ylcarbamimidoyl)phenyl]phenyl]benzenecarboximidamide;dihydrochloride?
The InChIKey is WWPUOWPQZKXQEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N4.2ClH/c1-17(2)29-25(27)21-12-8-19(9-13-21)23-6-5-7-24(16-23)20-10-14-22(15-11-20)26(28)30-18(3)4;;/h5-18H,1-4H3,(H2,27,29)(H2,28,30);2*1H.
What are the key properties of N'-propan-2-yl-4-[3-[4-(N'-propan-2-ylcarbamimidoyl)phenyl]phenyl]benzenecarboximidamide;dihydrochloride?
N'-propan-2-yl-4-[3-[4-(N'-propan-2-ylcarbamimidoyl)phenyl]phenyl]benzenecarboximidamide;dihydrochloride has a molecular weight of 471.48 g/mol, XLogP of 6.09, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-propan-2-yl-4-[3-[4-(N'-propan-2-ylcarbamimidoyl)phenyl]phenyl]benzenecarboximidamide;dihydrochloride is sourced from PubChem (CID 90664617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).