bis(4-ethenyl-N,N-dimethylaniline);4-methylbenzenesulfonic acid;2-methylprop-2-enoic acid

C31H40N2O5S — CID 173308124

IUPACbis(4-ethenyl-N,N-dimethylaniline);4-methylbenzenesulfonic acid;2-methylprop-2-enoic acid
SMILESC=C(C)C(=O)O.C=Cc1ccc(N(C)C)cc1.C=Cc1ccc(N(C)C)cc1.Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/2C10H13N.C7H8O3S.C4H6O2/c2*1-4-9-5-7-10(8-6-9)11(2)3;1-6-2-4-7(5-3-6)11(8,9)10;1-3(2)4(5)6/h2*4-8H,1H2,2-3H3;2-5H,1H3,(H,8,9,10);1H2,2H3,(H,5,6)
InChIKeyBJDXRYIPJZWDRY-UHFFFAOYSA-N
MW552.74 g/mol
LogP6.68
Rot. Bonds6

About bis(4-ethenyl-N,N-dimethylaniline);4-methylbenzenesulfonic acid;2-methylprop-2-enoic acid

bis(4-ethenyl-N,N-dimethylaniline);4-methylbenzenesulfonic acid;2-methylprop-2-enoic acid (PubChem CID 173308124) has the molecular formula C31H40N2O5S and a molecular weight of 552.74 g/mol. Its IUPAC name is bis(4-ethenyl-N,N-dimethylaniline);4-methylbenzenesulfonic acid;2-methylprop-2-enoic acid.

Molecular Properties

Compound Namebis(4-ethenyl-N,N-dimethylaniline);4-methylbenzenesulfonic acid;2-methylprop-2-enoic acid
PubChem CID173308124
Molecular FormulaC31H40N2O5S
Molecular Weight552.74 g/mol
Exact Mass552.27
IUPAC Namebis(4-ethenyl-N,N-dimethylaniline);4-methylbenzenesulfonic acid;2-methylprop-2-enoic acid
SMILESC=C(C)C(=O)O.C=Cc1ccc(N(C)C)cc1.C=Cc1ccc(N(C)C)cc1.Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/2C10H13N.C7H8O3S.C4H6O2/c2*1-4-9-5-7-10(8-6-9)11(2)3;1-6-2-4-7(5-3-6)11(8,9)10;1-3(2)4(5)6/h2*4-8H,1H2,2-3H3;2-5H,1H3,(H,8,9,10);1H2,2H3,(H,5,6)
InChIKeyBJDXRYIPJZWDRY-UHFFFAOYSA-N
XLogP6.68
TPSA98.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.74
LogP ≤ 56.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

4-ethenylbenzenesulfonic acid;methanol
CID 172742090
3-ethenyl-4-methylbenzenesulfonic acid;2-methylprop-2-enoic acid
CID 88637309
4-(N-[4-(N,4-dimethylanilino)phenyl]-4-methylanilino)benzenesulfonic acid
CID 59222690
5-ethenyl-2-methylpyridine;4-methylbenzenesulfonic acid
CID 71385600
5-(dimethylamino)-2-methylidenepentanoic acid;4-methylbenzenesulfonic acid
CID 88695238
2-methoxyprop-2-enoic acid;4-methylbenzenesulfonic acid
CID 174843516
benzene;4-methylbenzenesulfonic acid
CID 22637252
ethene;bis(4-methylbenzenesulfonic acid)
CID 175141625
4-methylbenzenesulfonic acid
CID 157221593
4-ethenylbenzenesulfonic acid;ethyl prop-2-enoate;2-methylidenebutanedioic acid;methyl 2-methylprop-2-enoate
CID 173026188
carbamic acid;4-methylbenzenesulfonic acid
CID 172730422
ethenol;N,N,4-trimethylaniline
CID 161109749

Frequently Asked Questions

What is the IUPAC name of bis(4-ethenyl-N,N-dimethylaniline);4-methylbenzenesulfonic acid;2-methylprop-2-enoic acid?
The IUPAC name of bis(4-ethenyl-N,N-dimethylaniline);4-methylbenzenesulfonic acid;2-methylprop-2-enoic acid (CID 173308124) is bis(4-ethenyl-N,N-dimethylaniline);4-methylbenzenesulfonic acid;2-methylprop-2-enoic acid.
What is the SMILES notation for bis(4-ethenyl-N,N-dimethylaniline);4-methylbenzenesulfonic acid;2-methylprop-2-enoic acid?
The canonical SMILES for bis(4-ethenyl-N,N-dimethylaniline);4-methylbenzenesulfonic acid;2-methylprop-2-enoic acid is C=C(C)C(=O)O.C=Cc1ccc(N(C)C)cc1.C=Cc1ccc(N(C)C)cc1.Cc1ccc(S(=O)(=O)O)cc1.
What is the InChIKey of bis(4-ethenyl-N,N-dimethylaniline);4-methylbenzenesulfonic acid;2-methylprop-2-enoic acid?
The InChIKey is BJDXRYIPJZWDRY-UHFFFAOYSA-N. The full InChI is InChI=1S/2C10H13N.C7H8O3S.C4H6O2/c2*1-4-9-5-7-10(8-6-9)11(2)3;1-6-2-4-7(5-3-6)11(8,9)10;1-3(2)4(5)6/h2*4-8H,1H2,2-3H3;2-5H,1H3,(H,8,9,10);1H2,2H3,(H,5,6).
What are the key properties of bis(4-ethenyl-N,N-dimethylaniline);4-methylbenzenesulfonic acid;2-methylprop-2-enoic acid?
bis(4-ethenyl-N,N-dimethylaniline);4-methylbenzenesulfonic acid;2-methylprop-2-enoic acid has a molecular weight of 552.74 g/mol, XLogP of 6.68, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-ethenyl-N,N-dimethylaniline);4-methylbenzenesulfonic acid;2-methylprop-2-enoic acid is sourced from PubChem (CID 173308124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).