2-[2-[4-(2-benzhydryloxyethyl)piperazin-1-yl]ethyl]isoindole-1,3-dione;methanesulfonic acid

C31H39N3O9S2 — CID 3087860

IUPAC2-[2-[4-(2-benzhydryloxyethyl)piperazin-1-yl]ethyl]isoindole-1,3-dione;methanesulfonic acid
SMILESCS(=O)(=O)O.CS(=O)(=O)O.O=C1c2ccccc2C(=O)N1CCN1CCN(CCOC(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C29H31N3O3.2CH4O3S/c33-28-25-13-7-8-14-26(25)29(34)32(28)20-19-30-15-17-31(18-16-30)21-22-35-27(23-9-3-1-4-10-23)24-11-5-2-6-12-24;2*1-5(2,3)4/h1-14,27H,15-22H2;2*1H3,(H,2,3,4)
InChIKeyKJPTYKUKCSBFHJ-UHFFFAOYSA-N
MW661.80 g/mol
LogP2.71
Rot. Bonds9

About 2-[2-[4-(2-benzhydryloxyethyl)piperazin-1-yl]ethyl]isoindole-1,3-dione;methanesulfonic acid

2-[2-[4-(2-benzhydryloxyethyl)piperazin-1-yl]ethyl]isoindole-1,3-dione;methanesulfonic acid (PubChem CID 3087860) has the molecular formula C31H39N3O9S2 and a molecular weight of 661.80 g/mol. Its IUPAC name is 2-[2-[4-(2-benzhydryloxyethyl)piperazin-1-yl]ethyl]isoindole-1,3-dione;methanesulfonic acid.

Molecular Properties

Compound Name2-[2-[4-(2-benzhydryloxyethyl)piperazin-1-yl]ethyl]isoindole-1,3-dione;methanesulfonic acid
PubChem CID3087860
Molecular FormulaC31H39N3O9S2
Molecular Weight661.80 g/mol
Exact Mass661.21
IUPAC Name2-[2-[4-(2-benzhydryloxyethyl)piperazin-1-yl]ethyl]isoindole-1,3-dione;methanesulfonic acid
SMILESCS(=O)(=O)O.CS(=O)(=O)O.O=C1c2ccccc2C(=O)N1CCN1CCN(CCOC(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C29H31N3O3.2CH4O3S/c33-28-25-13-7-8-14-26(25)29(34)32(28)20-19-30-15-17-31(18-16-30)21-22-35-27(23-9-3-1-4-10-23)24-11-5-2-6-12-24;2*1-5(2,3)4/h1-14,27H,15-22H2;2*1H3,(H,2,3,4)
InChIKeyKJPTYKUKCSBFHJ-UHFFFAOYSA-N
XLogP2.71
TPSA161.83 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500661.80
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(2-benzhydryloxyethyl)piperazin-1-yl]ethyl]isoindole-1,3-dione;methanesulfonic acid?
The IUPAC name of 2-[2-[4-(2-benzhydryloxyethyl)piperazin-1-yl]ethyl]isoindole-1,3-dione;methanesulfonic acid (CID 3087860) is 2-[2-[4-(2-benzhydryloxyethyl)piperazin-1-yl]ethyl]isoindole-1,3-dione;methanesulfonic acid.
What is the SMILES notation for 2-[2-[4-(2-benzhydryloxyethyl)piperazin-1-yl]ethyl]isoindole-1,3-dione;methanesulfonic acid?
The canonical SMILES for 2-[2-[4-(2-benzhydryloxyethyl)piperazin-1-yl]ethyl]isoindole-1,3-dione;methanesulfonic acid is CS(=O)(=O)O.CS(=O)(=O)O.O=C1c2ccccc2C(=O)N1CCN1CCN(CCOC(c2ccccc2)c2ccccc2)CC1.
What is the InChIKey of 2-[2-[4-(2-benzhydryloxyethyl)piperazin-1-yl]ethyl]isoindole-1,3-dione;methanesulfonic acid?
The InChIKey is KJPTYKUKCSBFHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N3O3.2CH4O3S/c33-28-25-13-7-8-14-26(25)29(34)32(28)20-19-30-15-17-31(18-16-30)21-22-35-27(23-9-3-1-4-10-23)24-11-5-2-6-12-24;2*1-5(2,3)4/h1-14,27H,15-22H2;2*1H3,(H,2,3,4).
What are the key properties of 2-[2-[4-(2-benzhydryloxyethyl)piperazin-1-yl]ethyl]isoindole-1,3-dione;methanesulfonic acid?
2-[2-[4-(2-benzhydryloxyethyl)piperazin-1-yl]ethyl]isoindole-1,3-dione;methanesulfonic acid has a molecular weight of 661.80 g/mol, XLogP of 2.71, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(2-benzhydryloxyethyl)piperazin-1-yl]ethyl]isoindole-1,3-dione;methanesulfonic acid is sourced from PubChem (CID 3087860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).