bis(benzyl-(2-hydroxypropyl)-dimethylazanium);(E)-but-2-enedioic acid

C28H44N2O6+2 — CID 87375820

IUPACbis(benzyl-(2-hydroxypropyl)-dimethylazanium);(E)-but-2-enedioic acid
SMILESCC(O)C[N+](C)(C)Cc1ccccc1.CC(O)C[N+](C)(C)Cc1ccccc1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/2C12H20NO.C4H4O4/c2*1-11(14)9-13(2,3)10-12-7-5-4-6-8-12;5-3(6)1-2-4(7)8/h2*4-8,11,14H,9-10H2,1-3H3;1-2H,(H,5,6)(H,7,8)/q2*+1;/b;;2-1+
InChIKeyKCCAXFHFJKGLRI-WXXKFALUSA-N
MW504.67 g/mol
LogP3.00
Rot. Bonds10

About bis(benzyl-(2-hydroxypropyl)-dimethylazanium);(E)-but-2-enedioic acid

bis(benzyl-(2-hydroxypropyl)-dimethylazanium);(E)-but-2-enedioic acid (PubChem CID 87375820) has the molecular formula C28H44N2O6+2 and a molecular weight of 504.67 g/mol. Its IUPAC name is bis(benzyl-(2-hydroxypropyl)-dimethylazanium);(E)-but-2-enedioic acid.

Molecular Properties

Compound Namebis(benzyl-(2-hydroxypropyl)-dimethylazanium);(E)-but-2-enedioic acid
PubChem CID87375820
Molecular FormulaC28H44N2O6+2
Molecular Weight504.67 g/mol
Exact Mass504.32
IUPAC Namebis(benzyl-(2-hydroxypropyl)-dimethylazanium);(E)-but-2-enedioic acid
SMILESCC(O)C[N+](C)(C)Cc1ccccc1.CC(O)C[N+](C)(C)Cc1ccccc1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/2C12H20NO.C4H4O4/c2*1-11(14)9-13(2,3)10-12-7-5-4-6-8-12;5-3(6)1-2-4(7)8/h2*4-8,11,14H,9-10H2,1-3H3;1-2H,(H,5,6)(H,7,8)/q2*+1;/b;;2-1+
InChIKeyKCCAXFHFJKGLRI-WXXKFALUSA-N
XLogP3.00
TPSA115.06 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.67
LogP ≤ 53.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

benzyl-[3-[[3-[[3-[benzyl(dimethyl)azaniumyl]-2-hydroxypropyl]-dimethylazaniumyl]-2-hydroxypropyl]-dimethylazaniumyl]-2-hydroxypropyl]-dimethylazanium tetrachloride
CID 21097406
benzyl-(2-hydroxy-3-oxopent-4-enyl)-dimethylazanium chloride
CID 174771371
tribenzyl(2-hydroxypropyl)azanium
CID 58570197
benzyl-(3-carboxypropyl)-dimethylazanium
CID 90655213
4-anilino-4-oxobut-2-enoic acid;benzyl(trimethyl)azanium
CID 173448558
oxalic acid;1-phenylpropan-2-ol
CID 162336088
benzyl-[2-[benzyl(dimethyl)azaniumyl]ethyl]-dimethylazanium;dibromide;dihydrate
CID 139074114
bis(benzyl-(2-hydroxydodecyl)-dimethylazanium);butanedioate
CID 19822920
dibenzyl(dimethyl)azanium;hydrate;hydrochloride
CID 126959891
benzyl-(2-hydroxyethyl)-dimethylazanium;prop-2-enoate
CID 87376454
(4S)-4-(benzylamino)pent-2-enoic acid
CID 70864574
(4R)-4-(benzylamino)pent-2-enoic acid
CID 70864583

Frequently Asked Questions

What is the IUPAC name of bis(benzyl-(2-hydroxypropyl)-dimethylazanium);(E)-but-2-enedioic acid?
The IUPAC name of bis(benzyl-(2-hydroxypropyl)-dimethylazanium);(E)-but-2-enedioic acid (CID 87375820) is bis(benzyl-(2-hydroxypropyl)-dimethylazanium);(E)-but-2-enedioic acid.
What is the SMILES notation for bis(benzyl-(2-hydroxypropyl)-dimethylazanium);(E)-but-2-enedioic acid?
The canonical SMILES for bis(benzyl-(2-hydroxypropyl)-dimethylazanium);(E)-but-2-enedioic acid is CC(O)C[N+](C)(C)Cc1ccccc1.CC(O)C[N+](C)(C)Cc1ccccc1.O=C(O)/C=C/C(=O)O.
What is the InChIKey of bis(benzyl-(2-hydroxypropyl)-dimethylazanium);(E)-but-2-enedioic acid?
The InChIKey is KCCAXFHFJKGLRI-WXXKFALUSA-N. The full InChI is InChI=1S/2C12H20NO.C4H4O4/c2*1-11(14)9-13(2,3)10-12-7-5-4-6-8-12;5-3(6)1-2-4(7)8/h2*4-8,11,14H,9-10H2,1-3H3;1-2H,(H,5,6)(H,7,8)/q2*+1;/b;;2-1+.
What are the key properties of bis(benzyl-(2-hydroxypropyl)-dimethylazanium);(E)-but-2-enedioic acid?
bis(benzyl-(2-hydroxypropyl)-dimethylazanium);(E)-but-2-enedioic acid has a molecular weight of 504.67 g/mol, XLogP of 3.00, 10 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(benzyl-(2-hydroxypropyl)-dimethylazanium);(E)-but-2-enedioic acid is sourced from PubChem (CID 87375820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).