(1-benzylpiperidin-1-ium-4-yl)-[3-(cyclohexylmethoxy)-2-hydroxypropyl]azanium;bis((E)-4-hydroxy-4-oxobut-2-enoate)

C30H44N2O10 — CID 110182188

IUPAC(1-benzylpiperidin-1-ium-4-yl)-[3-(cyclohexylmethoxy)-2-hydroxypropyl]azanium;bis((E)-4-hydroxy-4-oxobut-2-enoate)
SMILESO=C([O-])/C=C/C(=O)O.O=C([O-])/C=C/C(=O)O.OC(C[NH2+]C1CC[NH+](Cc2ccccc2)CC1)COCC1CCCCC1
InChIInChI=1S/C22H36N2O2.2C4H4O4/c25-22(18-26-17-20-9-5-2-6-10-20)15-23-21-11-13-24(14-12-21)16-19-7-3-1-4-8-19;2*5-3(6)1-2-4(7)8/h1,3-4,7-8,20-23,25H,2,5-6,9-18H2;2*1-2H,(H,5,6)(H,7,8)/b;2*2-1+
InChIKeyLIJJROVCHNKRDI-LVEZLNDCSA-N
MW592.69 g/mol
LogP-2.49
Rot. Bonds13

About (1-benzylpiperidin-1-ium-4-yl)-[3-(cyclohexylmethoxy)-2-hydroxypropyl]azanium;bis((E)-4-hydroxy-4-oxobut-2-enoate)

(1-benzylpiperidin-1-ium-4-yl)-[3-(cyclohexylmethoxy)-2-hydroxypropyl]azanium;bis((E)-4-hydroxy-4-oxobut-2-enoate) (PubChem CID 110182188) has the molecular formula C30H44N2O10 and a molecular weight of 592.69 g/mol. Its IUPAC name is (1-benzylpiperidin-1-ium-4-yl)-[3-(cyclohexylmethoxy)-2-hydroxypropyl]azanium;bis((E)-4-hydroxy-4-oxobut-2-enoate).

Molecular Properties

Compound Name(1-benzylpiperidin-1-ium-4-yl)-[3-(cyclohexylmethoxy)-2-hydroxypropyl]azanium;bis((E)-4-hydroxy-4-oxobut-2-enoate)
PubChem CID110182188
Molecular FormulaC30H44N2O10
Molecular Weight592.69 g/mol
Exact Mass592.30
IUPAC Name(1-benzylpiperidin-1-ium-4-yl)-[3-(cyclohexylmethoxy)-2-hydroxypropyl]azanium;bis((E)-4-hydroxy-4-oxobut-2-enoate)
SMILESO=C([O-])/C=C/C(=O)O.O=C([O-])/C=C/C(=O)O.OC(C[NH2+]C1CC[NH+](Cc2ccccc2)CC1)COCC1CCCCC1
InChIInChI=1S/C22H36N2O2.2C4H4O4/c25-22(18-26-17-20-9-5-2-6-10-20)15-23-21-11-13-24(14-12-21)16-19-7-3-1-4-8-19;2*5-3(6)1-2-4(7)8/h1,3-4,7-8,20-23,25H,2,5-6,9-18H2;2*1-2H,(H,5,6)(H,7,8)/b;2*2-1+
InChIKeyLIJJROVCHNKRDI-LVEZLNDCSA-N
XLogP-2.49
TPSA205.37 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500592.69
LogP ≤ 5-2.49
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (1-benzylpiperidin-1-ium-4-yl)-[3-(cyclohexylmethoxy)-2-hydroxypropyl]azanium;bis((E)-4-hydroxy-4-oxobut-2-enoate) with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1-benzylpiperidin-1-ium-4-yl)-[(2R)-2-hydroxyhexyl]azanium
CID 7100266
[(3R)-1-benzylpyrrolidin-1-ium-3-yl]-[(2S)-3-[(2-chlorophenyl)methoxy]-2-hydroxypropyl]azanium
CID 2561378
[(3S)-1-benzylpyrrolidin-1-ium-3-yl]-[(2R)-2-hydroxy-3-(2-propan-2-ylphenoxy)propyl]azanium
CID 2561565
[(2R)-3-(4-benzoylphenoxy)-2-hydroxypropyl]-cyclooctylazanium
CID 2102085
3-[3-(cyclohexylmethoxymethyl)phenyl]prop-2-enoic acid
CID 76942603
4-O-(cyclohexylmethyl) 1-O-(3-phenylpropyl) (E)-but-2-enedioate
CID 91710137
(1-benzylpiperidin-1-ium-4-yl)-[(3S)-3,7-dimethyloct-6-enyl]azanium
CID 7999489
2-(4-benzylpiperazine-1,4-diium-1-yl)ethyl-[(2R)-2-hydroxy-3-phenylmethoxypropyl]azanium
CID 7859082
(1-benzylpiperidin-1-ium-4-yl)-[(2-pyrrolidin-1-ylphenyl)methyl]azanium
CID 7778195
1-benzylpiperidin-1-ium;2,2,2-trifluoroacetate
CID 87362972
[(2R)-3-(2-bromophenoxy)-2-hydroxypropyl]-cyclohexylazanium
CID 7420719
1-(2-aminophenoxy)-3-(cyclohexylmethoxy)propan-2-ol
CID 62382373

Frequently Asked Questions

What is the IUPAC name of (1-benzylpiperidin-1-ium-4-yl)-[3-(cyclohexylmethoxy)-2-hydroxypropyl]azanium;bis((E)-4-hydroxy-4-oxobut-2-enoate)?
The IUPAC name of (1-benzylpiperidin-1-ium-4-yl)-[3-(cyclohexylmethoxy)-2-hydroxypropyl]azanium;bis((E)-4-hydroxy-4-oxobut-2-enoate) (CID 110182188) is (1-benzylpiperidin-1-ium-4-yl)-[3-(cyclohexylmethoxy)-2-hydroxypropyl]azanium;bis((E)-4-hydroxy-4-oxobut-2-enoate).
What is the SMILES notation for (1-benzylpiperidin-1-ium-4-yl)-[3-(cyclohexylmethoxy)-2-hydroxypropyl]azanium;bis((E)-4-hydroxy-4-oxobut-2-enoate)?
The canonical SMILES for (1-benzylpiperidin-1-ium-4-yl)-[3-(cyclohexylmethoxy)-2-hydroxypropyl]azanium;bis((E)-4-hydroxy-4-oxobut-2-enoate) is O=C([O-])/C=C/C(=O)O.O=C([O-])/C=C/C(=O)O.OC(C[NH2+]C1CC[NH+](Cc2ccccc2)CC1)COCC1CCCCC1.
What is the InChIKey of (1-benzylpiperidin-1-ium-4-yl)-[3-(cyclohexylmethoxy)-2-hydroxypropyl]azanium;bis((E)-4-hydroxy-4-oxobut-2-enoate)?
The InChIKey is LIJJROVCHNKRDI-LVEZLNDCSA-N. The full InChI is InChI=1S/C22H36N2O2.2C4H4O4/c25-22(18-26-17-20-9-5-2-6-10-20)15-23-21-11-13-24(14-12-21)16-19-7-3-1-4-8-19;2*5-3(6)1-2-4(7)8/h1,3-4,7-8,20-23,25H,2,5-6,9-18H2;2*1-2H,(H,5,6)(H,7,8)/b;2*2-1+.
What are the key properties of (1-benzylpiperidin-1-ium-4-yl)-[3-(cyclohexylmethoxy)-2-hydroxypropyl]azanium;bis((E)-4-hydroxy-4-oxobut-2-enoate)?
(1-benzylpiperidin-1-ium-4-yl)-[3-(cyclohexylmethoxy)-2-hydroxypropyl]azanium;bis((E)-4-hydroxy-4-oxobut-2-enoate) has a molecular weight of 592.69 g/mol, XLogP of -2.49, 13 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1-benzylpiperidin-1-ium-4-yl)-[3-(cyclohexylmethoxy)-2-hydroxypropyl]azanium;bis((E)-4-hydroxy-4-oxobut-2-enoate) is sourced from PubChem (CID 110182188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).