N'-propan-2-yl-4-[[2-[4-(N'-propan-2-ylcarbamimidoyl)phenyl]-3H-isoindol-1-ylidene]amino]benzenecarboximidamide;hydrochloride

C28H33ClN6 — CID 118715917

IUPACN'-propan-2-yl-4-[[2-[4-(N'-propan-2-ylcarbamimidoyl)phenyl]-3H-isoindol-1-ylidene]amino]benzenecarboximidamide;hydrochloride
SMILESCC(C)/N=C(\N)c1ccc(/N=C2\c3ccccc3CN2c2ccc(/C(N)=N/C(C)C)cc2)cc1.Cl
InChIInChI=1S/C28H32N6.ClH/c1-18(2)31-26(29)20-9-13-23(14-10-20)33-28-25-8-6-5-7-22(25)17-34(28)24-15-11-21(12-16-24)27(30)32-19(3)4;/h5-16,18-19H,17H2,1-4H3,(H2,29,31)(H2,30,32);1H/b33-28+;
InChIKeyCTUNRSHOSYCZMY-BYIMLXQTSA-N
MW489.07 g/mol
LogP5.43
Rot. Bonds6

About N'-propan-2-yl-4-[[2-[4-(N'-propan-2-ylcarbamimidoyl)phenyl]-3H-isoindol-1-ylidene]amino]benzenecarboximidamide;hydrochloride

N'-propan-2-yl-4-[[2-[4-(N'-propan-2-ylcarbamimidoyl)phenyl]-3H-isoindol-1-ylidene]amino]benzenecarboximidamide;hydrochloride (PubChem CID 118715917) has the molecular formula C28H33ClN6 and a molecular weight of 489.07 g/mol. Its IUPAC name is N'-propan-2-yl-4-[[2-[4-(N'-propan-2-ylcarbamimidoyl)phenyl]-3H-isoindol-1-ylidene]amino]benzenecarboximidamide;hydrochloride.

Molecular Properties

Compound NameN'-propan-2-yl-4-[[2-[4-(N'-propan-2-ylcarbamimidoyl)phenyl]-3H-isoindol-1-ylidene]amino]benzenecarboximidamide;hydrochloride
PubChem CID118715917
Molecular FormulaC28H33ClN6
Molecular Weight489.07 g/mol
Exact Mass488.25
IUPAC NameN'-propan-2-yl-4-[[2-[4-(N'-propan-2-ylcarbamimidoyl)phenyl]-3H-isoindol-1-ylidene]amino]benzenecarboximidamide;hydrochloride
SMILESCC(C)/N=C(\N)c1ccc(/N=C2\c3ccccc3CN2c2ccc(/C(N)=N/C(C)C)cc2)cc1.Cl
InChIInChI=1S/C28H32N6.ClH/c1-18(2)31-26(29)20-9-13-23(14-10-20)33-28-25-8-6-5-7-22(25)17-34(28)24-15-11-21(12-16-24)27(30)32-19(3)4;/h5-16,18-19H,17H2,1-4H3,(H2,29,31)(H2,30,32);1H/b33-28+;
InChIKeyCTUNRSHOSYCZMY-BYIMLXQTSA-N
XLogP5.43
TPSA92.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.07
LogP ≤ 55.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-[[2-[4-(N'-propan-2-ylcarbamimidoyl)phenyl]-3H-isoindol-1-ylidene]amino]benzenecarboximidamide;hydrochloride?
The IUPAC name of N'-propan-2-yl-4-[[2-[4-(N'-propan-2-ylcarbamimidoyl)phenyl]-3H-isoindol-1-ylidene]amino]benzenecarboximidamide;hydrochloride (CID 118715917) is N'-propan-2-yl-4-[[2-[4-(N'-propan-2-ylcarbamimidoyl)phenyl]-3H-isoindol-1-ylidene]amino]benzenecarboximidamide;hydrochloride.
What is the SMILES notation for N'-propan-2-yl-4-[[2-[4-(N'-propan-2-ylcarbamimidoyl)phenyl]-3H-isoindol-1-ylidene]amino]benzenecarboximidamide;hydrochloride?
The canonical SMILES for N'-propan-2-yl-4-[[2-[4-(N'-propan-2-ylcarbamimidoyl)phenyl]-3H-isoindol-1-ylidene]amino]benzenecarboximidamide;hydrochloride is CC(C)/N=C(\N)c1ccc(/N=C2\c3ccccc3CN2c2ccc(/C(N)=N/C(C)C)cc2)cc1.Cl.
What is the InChIKey of N'-propan-2-yl-4-[[2-[4-(N'-propan-2-ylcarbamimidoyl)phenyl]-3H-isoindol-1-ylidene]amino]benzenecarboximidamide;hydrochloride?
The InChIKey is CTUNRSHOSYCZMY-BYIMLXQTSA-N. The full InChI is InChI=1S/C28H32N6.ClH/c1-18(2)31-26(29)20-9-13-23(14-10-20)33-28-25-8-6-5-7-22(25)17-34(28)24-15-11-21(12-16-24)27(30)32-19(3)4;/h5-16,18-19H,17H2,1-4H3,(H2,29,31)(H2,30,32);1H/b33-28+;.
What are the key properties of N'-propan-2-yl-4-[[2-[4-(N'-propan-2-ylcarbamimidoyl)phenyl]-3H-isoindol-1-ylidene]amino]benzenecarboximidamide;hydrochloride?
N'-propan-2-yl-4-[[2-[4-(N'-propan-2-ylcarbamimidoyl)phenyl]-3H-isoindol-1-ylidene]amino]benzenecarboximidamide;hydrochloride has a molecular weight of 489.07 g/mol, XLogP of 5.43, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-propan-2-yl-4-[[2-[4-(N'-propan-2-ylcarbamimidoyl)phenyl]-3H-isoindol-1-ylidene]amino]benzenecarboximidamide;hydrochloride is sourced from PubChem (CID 118715917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).