[1-cyclohexyl-2-[7-[5-[2-hydroxy-2-[4-(hydroxymethyl)cyclohexyl]ethyl]-5H-imidazo[5,1-a]isoindol-4-ium-2-yl]-5H-imidazo[5,1-a]isoindol-5-yl]ethyl] benzoate

C44H49N4O4+ — CID 123704965

IUPAC[1-cyclohexyl-2-[7-[5-[2-hydroxy-2-[4-(hydroxymethyl)cyclohexyl]ethyl]-5H-imidazo[5,1-a]isoindol-4-ium-2-yl]-5H-imidazo[5,1-a]isoindol-5-yl]ethyl] benzoate
SMILESO=C(OC(CC1c2cc(-n3cc4[n+](c3)C(CC(O)C3CCC(CO)CC3)c3ccccc3-4)ccc2-c2cncn21)C1CCCCC1)c1ccccc1
InChIInChI=1S/C44H49N4O4/c49-26-29-15-17-30(18-16-29)42(50)22-38-34-13-7-8-14-35(34)41-25-46(28-48(38)41)33-19-20-36-37(21-33)39(47-27-45-24-40(36)47)23-43(31-9-3-1-4-10-31)52-44(51)32-11-5-2-6-12-32/h2,5-8,11-14,19-21,24-25,27-31,38-39,42-43,49-50H,1,3-4,9-10,15-18,22-23,26H2/q+1
InChIKeyKFLUZAYHNAZMFT-UHFFFAOYSA-N
MW697.90 g/mol
LogP7.85
Rot. Bonds10

About [1-cyclohexyl-2-[7-[5-[2-hydroxy-2-[4-(hydroxymethyl)cyclohexyl]ethyl]-5H-imidazo[5,1-a]isoindol-4-ium-2-yl]-5H-imidazo[5,1-a]isoindol-5-yl]ethyl] benzoate

[1-cyclohexyl-2-[7-[5-[2-hydroxy-2-[4-(hydroxymethyl)cyclohexyl]ethyl]-5H-imidazo[5,1-a]isoindol-4-ium-2-yl]-5H-imidazo[5,1-a]isoindol-5-yl]ethyl] benzoate (PubChem CID 123704965) has the molecular formula C44H49N4O4+ and a molecular weight of 697.90 g/mol. Its IUPAC name is [1-cyclohexyl-2-[7-[5-[2-hydroxy-2-[4-(hydroxymethyl)cyclohexyl]ethyl]-5H-imidazo[5,1-a]isoindol-4-ium-2-yl]-5H-imidazo[5,1-a]isoindol-5-yl]ethyl] benzoate.

Molecular Properties

Compound Name[1-cyclohexyl-2-[7-[5-[2-hydroxy-2-[4-(hydroxymethyl)cyclohexyl]ethyl]-5H-imidazo[5,1-a]isoindol-4-ium-2-yl]-5H-imidazo[5,1-a]isoindol-5-yl]ethyl] benzoate
PubChem CID123704965
Molecular FormulaC44H49N4O4+
Molecular Weight697.90 g/mol
Exact Mass697.37
IUPAC Name[1-cyclohexyl-2-[7-[5-[2-hydroxy-2-[4-(hydroxymethyl)cyclohexyl]ethyl]-5H-imidazo[5,1-a]isoindol-4-ium-2-yl]-5H-imidazo[5,1-a]isoindol-5-yl]ethyl] benzoate
SMILESO=C(OC(CC1c2cc(-n3cc4[n+](c3)C(CC(O)C3CCC(CO)CC3)c3ccccc3-4)ccc2-c2cncn21)C1CCCCC1)c1ccccc1
InChIInChI=1S/C44H49N4O4/c49-26-29-15-17-30(18-16-29)42(50)22-38-34-13-7-8-14-35(34)41-25-46(28-48(38)41)33-19-20-36-37(21-33)39(47-27-45-24-40(36)47)23-43(31-9-3-1-4-10-31)52-44(51)32-11-5-2-6-12-32/h2,5-8,11-14,19-21,24-25,27-31,38-39,42-43,49-50H,1,3-4,9-10,15-18,22-23,26H2/q+1
InChIKeyKFLUZAYHNAZMFT-UHFFFAOYSA-N
XLogP7.85
TPSA93.39 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500697.90
LogP ≤ 57.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze [1-cyclohexyl-2-[7-[5-[2-hydroxy-2-[4-(hydroxymethyl)cyclohexyl]ethyl]-5H-imidazo[5,1-a]isoindol-4-ium-2-yl]-5H-imidazo[5,1-a]isoindol-5-yl]ethyl] benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [1-cyclohexyl-2-[7-[5-[2-hydroxy-2-[4-(hydroxymethyl)cyclohexyl]ethyl]-5H-imidazo[5,1-a]isoindol-4-ium-2-yl]-5H-imidazo[5,1-a]isoindol-5-yl]ethyl] benzoate?
The IUPAC name of [1-cyclohexyl-2-[7-[5-[2-hydroxy-2-[4-(hydroxymethyl)cyclohexyl]ethyl]-5H-imidazo[5,1-a]isoindol-4-ium-2-yl]-5H-imidazo[5,1-a]isoindol-5-yl]ethyl] benzoate (CID 123704965) is [1-cyclohexyl-2-[7-[5-[2-hydroxy-2-[4-(hydroxymethyl)cyclohexyl]ethyl]-5H-imidazo[5,1-a]isoindol-4-ium-2-yl]-5H-imidazo[5,1-a]isoindol-5-yl]ethyl] benzoate.
What is the SMILES notation for [1-cyclohexyl-2-[7-[5-[2-hydroxy-2-[4-(hydroxymethyl)cyclohexyl]ethyl]-5H-imidazo[5,1-a]isoindol-4-ium-2-yl]-5H-imidazo[5,1-a]isoindol-5-yl]ethyl] benzoate?
The canonical SMILES for [1-cyclohexyl-2-[7-[5-[2-hydroxy-2-[4-(hydroxymethyl)cyclohexyl]ethyl]-5H-imidazo[5,1-a]isoindol-4-ium-2-yl]-5H-imidazo[5,1-a]isoindol-5-yl]ethyl] benzoate is O=C(OC(CC1c2cc(-n3cc4[n+](c3)C(CC(O)C3CCC(CO)CC3)c3ccccc3-4)ccc2-c2cncn21)C1CCCCC1)c1ccccc1.
What is the InChIKey of [1-cyclohexyl-2-[7-[5-[2-hydroxy-2-[4-(hydroxymethyl)cyclohexyl]ethyl]-5H-imidazo[5,1-a]isoindol-4-ium-2-yl]-5H-imidazo[5,1-a]isoindol-5-yl]ethyl] benzoate?
The InChIKey is KFLUZAYHNAZMFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H49N4O4/c49-26-29-15-17-30(18-16-29)42(50)22-38-34-13-7-8-14-35(34)41-25-46(28-48(38)41)33-19-20-36-37(21-33)39(47-27-45-24-40(36)47)23-43(31-9-3-1-4-10-31)52-44(51)32-11-5-2-6-12-32/h2,5-8,11-14,19-21,24-25,27-31,38-39,42-43,49-50H,1,3-4,9-10,15-18,22-23,26H2/q+1.
What are the key properties of [1-cyclohexyl-2-[7-[5-[2-hydroxy-2-[4-(hydroxymethyl)cyclohexyl]ethyl]-5H-imidazo[5,1-a]isoindol-4-ium-2-yl]-5H-imidazo[5,1-a]isoindol-5-yl]ethyl] benzoate?
[1-cyclohexyl-2-[7-[5-[2-hydroxy-2-[4-(hydroxymethyl)cyclohexyl]ethyl]-5H-imidazo[5,1-a]isoindol-4-ium-2-yl]-5H-imidazo[5,1-a]isoindol-5-yl]ethyl] benzoate has a molecular weight of 697.90 g/mol, XLogP of 7.85, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-cyclohexyl-2-[7-[5-[2-hydroxy-2-[4-(hydroxymethyl)cyclohexyl]ethyl]-5H-imidazo[5,1-a]isoindol-4-ium-2-yl]-5H-imidazo[5,1-a]isoindol-5-yl]ethyl] benzoate is sourced from PubChem (CID 123704965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).