benzenesulfonate;3-(1H-indol-3-yl)-2-(2-methyl-1,3-dihydroisoindol-2-ium-2-yl)propan-1-ol

C26H28N2O4S — CID 5351675

IUPACbenzenesulfonate;3-(1H-indol-3-yl)-2-(2-methyl-1,3-dihydroisoindol-2-ium-2-yl)propan-1-ol
SMILESC[N+]1(C(CO)Cc2c[nH]c3ccccc23)Cc2ccccc2C1.O=S(=O)([O-])c1ccccc1
InChIInChI=1S/C20H23N2O.C6H6O3S/c1-22(12-15-6-2-3-7-16(15)13-22)18(14-23)10-17-11-21-20-9-5-4-8-19(17)20;7-10(8,9)6-4-2-1-3-5-6/h2-9,11,18,21,23H,10,12-14H2,1H3;1-5H,(H,7,8,9)/q+1;/p-1
InChIKeySITXDZZLKYHOOV-UHFFFAOYSA-M
MW464.59 g/mol
LogP3.82
Rot. Bonds5

About benzenesulfonate;3-(1H-indol-3-yl)-2-(2-methyl-1,3-dihydroisoindol-2-ium-2-yl)propan-1-ol

benzenesulfonate;3-(1H-indol-3-yl)-2-(2-methyl-1,3-dihydroisoindol-2-ium-2-yl)propan-1-ol (PubChem CID 5351675) has the molecular formula C26H28N2O4S and a molecular weight of 464.59 g/mol. Its IUPAC name is benzenesulfonate;3-(1H-indol-3-yl)-2-(2-methyl-1,3-dihydroisoindol-2-ium-2-yl)propan-1-ol.

Molecular Properties

Compound Namebenzenesulfonate;3-(1H-indol-3-yl)-2-(2-methyl-1,3-dihydroisoindol-2-ium-2-yl)propan-1-ol
PubChem CID5351675
Molecular FormulaC26H28N2O4S
Molecular Weight464.59 g/mol
Exact Mass464.18
IUPAC Namebenzenesulfonate;3-(1H-indol-3-yl)-2-(2-methyl-1,3-dihydroisoindol-2-ium-2-yl)propan-1-ol
SMILESC[N+]1(C(CO)Cc2c[nH]c3ccccc23)Cc2ccccc2C1.O=S(=O)([O-])c1ccccc1
InChIInChI=1S/C20H23N2O.C6H6O3S/c1-22(12-15-6-2-3-7-16(15)13-22)18(14-23)10-17-11-21-20-9-5-4-8-19(17)20;7-10(8,9)6-4-2-1-3-5-6/h2-9,11,18,21,23H,10,12-14H2,1H3;1-5H,(H,7,8,9)/q+1;/p-1
InChIKeySITXDZZLKYHOOV-UHFFFAOYSA-M
XLogP3.82
TPSA93.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.59
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzenesulfonate;3-(1H-indol-3-yl)-2-(2-methyl-1,3-dihydroisoindol-2-ium-2-yl)propan-1-ol?
The IUPAC name of benzenesulfonate;3-(1H-indol-3-yl)-2-(2-methyl-1,3-dihydroisoindol-2-ium-2-yl)propan-1-ol (CID 5351675) is benzenesulfonate;3-(1H-indol-3-yl)-2-(2-methyl-1,3-dihydroisoindol-2-ium-2-yl)propan-1-ol.
What is the SMILES notation for benzenesulfonate;3-(1H-indol-3-yl)-2-(2-methyl-1,3-dihydroisoindol-2-ium-2-yl)propan-1-ol?
The canonical SMILES for benzenesulfonate;3-(1H-indol-3-yl)-2-(2-methyl-1,3-dihydroisoindol-2-ium-2-yl)propan-1-ol is C[N+]1(C(CO)Cc2c[nH]c3ccccc23)Cc2ccccc2C1.O=S(=O)([O-])c1ccccc1.
What is the InChIKey of benzenesulfonate;3-(1H-indol-3-yl)-2-(2-methyl-1,3-dihydroisoindol-2-ium-2-yl)propan-1-ol?
The InChIKey is SITXDZZLKYHOOV-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H23N2O.C6H6O3S/c1-22(12-15-6-2-3-7-16(15)13-22)18(14-23)10-17-11-21-20-9-5-4-8-19(17)20;7-10(8,9)6-4-2-1-3-5-6/h2-9,11,18,21,23H,10,12-14H2,1H3;1-5H,(H,7,8,9)/q+1;/p-1.
What are the key properties of benzenesulfonate;3-(1H-indol-3-yl)-2-(2-methyl-1,3-dihydroisoindol-2-ium-2-yl)propan-1-ol?
benzenesulfonate;3-(1H-indol-3-yl)-2-(2-methyl-1,3-dihydroisoindol-2-ium-2-yl)propan-1-ol has a molecular weight of 464.59 g/mol, XLogP of 3.82, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzenesulfonate;3-(1H-indol-3-yl)-2-(2-methyl-1,3-dihydroisoindol-2-ium-2-yl)propan-1-ol is sourced from PubChem (CID 5351675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).