benzyl(trimethyl)azanium;methyl 2-[(E)-2-[4-[4-[(E)-2-(2-methoxysulfonylphenyl)ethenyl]phenyl]phenyl]ethenyl]benzenesulfonate

C40H42NO6S2+ — CID 144851211

IUPACbenzyl(trimethyl)azanium;methyl 2-[(E)-2-[4-[4-[(E)-2-(2-methoxysulfonylphenyl)ethenyl]phenyl]phenyl]ethenyl]benzenesulfonate
SMILESCOS(=O)(=O)c1ccccc1/C=C/c1ccc(-c2ccc(/C=C/c3ccccc3S(=O)(=O)OC)cc2)cc1.C[N+](C)(C)Cc1ccccc1
InChIInChI=1S/C30H26O6S2.C10H16N/c1-35-37(31,32)29-9-5-3-7-27(29)21-15-23-11-17-25(18-12-23)26-19-13-24(14-20-26)16-22-28-8-4-6-10-30(28)38(33,34)36-2;1-11(2,3)9-10-7-5-4-6-8-10/h3-22H,1-2H3;4-8H,9H2,1-3H3/q;+1/b21-15+,22-16+;
InChIKeyZUGLXWCLSHDKSW-HYOXNGFTSA-N
MW696.91 g/mol
LogP8.26
Rot. Bonds11

About benzyl(trimethyl)azanium;methyl 2-[(E)-2-[4-[4-[(E)-2-(2-methoxysulfonylphenyl)ethenyl]phenyl]phenyl]ethenyl]benzenesulfonate

benzyl(trimethyl)azanium;methyl 2-[(E)-2-[4-[4-[(E)-2-(2-methoxysulfonylphenyl)ethenyl]phenyl]phenyl]ethenyl]benzenesulfonate (PubChem CID 144851211) has the molecular formula C40H42NO6S2+ and a molecular weight of 696.91 g/mol. Its IUPAC name is benzyl(trimethyl)azanium;methyl 2-[(E)-2-[4-[4-[(E)-2-(2-methoxysulfonylphenyl)ethenyl]phenyl]phenyl]ethenyl]benzenesulfonate.

Molecular Properties

Compound Namebenzyl(trimethyl)azanium;methyl 2-[(E)-2-[4-[4-[(E)-2-(2-methoxysulfonylphenyl)ethenyl]phenyl]phenyl]ethenyl]benzenesulfonate
PubChem CID144851211
Molecular FormulaC40H42NO6S2+
Molecular Weight696.91 g/mol
Exact Mass696.24
IUPAC Namebenzyl(trimethyl)azanium;methyl 2-[(E)-2-[4-[4-[(E)-2-(2-methoxysulfonylphenyl)ethenyl]phenyl]phenyl]ethenyl]benzenesulfonate
SMILESCOS(=O)(=O)c1ccccc1/C=C/c1ccc(-c2ccc(/C=C/c3ccccc3S(=O)(=O)OC)cc2)cc1.C[N+](C)(C)Cc1ccccc1
InChIInChI=1S/C30H26O6S2.C10H16N/c1-35-37(31,32)29-9-5-3-7-27(29)21-15-23-11-17-25(18-12-23)26-19-13-24(14-20-26)16-22-28-8-4-6-10-30(28)38(33,34)36-2;1-11(2,3)9-10-7-5-4-6-8-10/h3-22H,1-2H3;4-8H,9H2,1-3H3/q;+1/b21-15+,22-16+;
InChIKeyZUGLXWCLSHDKSW-HYOXNGFTSA-N
XLogP8.26
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500696.91
LogP ≤ 58.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzyl(trimethyl)azanium;methyl 2-[(E)-2-[4-[4-[(E)-2-(2-methoxysulfonylphenyl)ethenyl]phenyl]phenyl]ethenyl]benzenesulfonate?
The IUPAC name of benzyl(trimethyl)azanium;methyl 2-[(E)-2-[4-[4-[(E)-2-(2-methoxysulfonylphenyl)ethenyl]phenyl]phenyl]ethenyl]benzenesulfonate (CID 144851211) is benzyl(trimethyl)azanium;methyl 2-[(E)-2-[4-[4-[(E)-2-(2-methoxysulfonylphenyl)ethenyl]phenyl]phenyl]ethenyl]benzenesulfonate.
What is the SMILES notation for benzyl(trimethyl)azanium;methyl 2-[(E)-2-[4-[4-[(E)-2-(2-methoxysulfonylphenyl)ethenyl]phenyl]phenyl]ethenyl]benzenesulfonate?
The canonical SMILES for benzyl(trimethyl)azanium;methyl 2-[(E)-2-[4-[4-[(E)-2-(2-methoxysulfonylphenyl)ethenyl]phenyl]phenyl]ethenyl]benzenesulfonate is COS(=O)(=O)c1ccccc1/C=C/c1ccc(-c2ccc(/C=C/c3ccccc3S(=O)(=O)OC)cc2)cc1.C[N+](C)(C)Cc1ccccc1.
What is the InChIKey of benzyl(trimethyl)azanium;methyl 2-[(E)-2-[4-[4-[(E)-2-(2-methoxysulfonylphenyl)ethenyl]phenyl]phenyl]ethenyl]benzenesulfonate?
The InChIKey is ZUGLXWCLSHDKSW-HYOXNGFTSA-N. The full InChI is InChI=1S/C30H26O6S2.C10H16N/c1-35-37(31,32)29-9-5-3-7-27(29)21-15-23-11-17-25(18-12-23)26-19-13-24(14-20-26)16-22-28-8-4-6-10-30(28)38(33,34)36-2;1-11(2,3)9-10-7-5-4-6-8-10/h3-22H,1-2H3;4-8H,9H2,1-3H3/q;+1/b21-15+,22-16+;.
What are the key properties of benzyl(trimethyl)azanium;methyl 2-[(E)-2-[4-[4-[(E)-2-(2-methoxysulfonylphenyl)ethenyl]phenyl]phenyl]ethenyl]benzenesulfonate?
benzyl(trimethyl)azanium;methyl 2-[(E)-2-[4-[4-[(E)-2-(2-methoxysulfonylphenyl)ethenyl]phenyl]phenyl]ethenyl]benzenesulfonate has a molecular weight of 696.91 g/mol, XLogP of 8.26, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl(trimethyl)azanium;methyl 2-[(E)-2-[4-[4-[(E)-2-(2-methoxysulfonylphenyl)ethenyl]phenyl]phenyl]ethenyl]benzenesulfonate is sourced from PubChem (CID 144851211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).