methyl 1-benzyl-8-[4-(2-butoxyethoxy)phenyl]-1-(2-methylprop-2-enyl)-3,4-dihydro-2H-azocin-1-ium-5-carboxylate

C32H42NO4+ — CID 91500401

IUPACmethyl 1-benzyl-8-[4-(2-butoxyethoxy)phenyl]-1-(2-methylprop-2-enyl)-3,4-dihydro-2H-azocin-1-ium-5-carboxylate
SMILESC=C(C)C[N+]1(Cc2ccccc2)CCCC(C(=O)OC)=CC=C1c1ccc(OCCOCCCC)cc1
InChIInChI=1S/C32H42NO4/c1-5-6-21-36-22-23-37-30-17-14-28(15-18-30)31-19-16-29(32(34)35-4)13-10-20-33(31,24-26(2)3)25-27-11-8-7-9-12-27/h7-9,11-12,14-19H,2,5-6,10,13,20-25H2,1,3-4H3/q+1
InChIKeyJREKNJOLBCQZGB-UHFFFAOYSA-N
MW504.69 g/mol
LogP6.71
Rot. Bonds13

About methyl 1-benzyl-8-[4-(2-butoxyethoxy)phenyl]-1-(2-methylprop-2-enyl)-3,4-dihydro-2H-azocin-1-ium-5-carboxylate

methyl 1-benzyl-8-[4-(2-butoxyethoxy)phenyl]-1-(2-methylprop-2-enyl)-3,4-dihydro-2H-azocin-1-ium-5-carboxylate (PubChem CID 91500401) has the molecular formula C32H42NO4+ and a molecular weight of 504.69 g/mol. Its IUPAC name is methyl 1-benzyl-8-[4-(2-butoxyethoxy)phenyl]-1-(2-methylprop-2-enyl)-3,4-dihydro-2H-azocin-1-ium-5-carboxylate.

Molecular Properties

Compound Namemethyl 1-benzyl-8-[4-(2-butoxyethoxy)phenyl]-1-(2-methylprop-2-enyl)-3,4-dihydro-2H-azocin-1-ium-5-carboxylate
PubChem CID91500401
Molecular FormulaC32H42NO4+
Molecular Weight504.69 g/mol
Exact Mass504.31
IUPAC Namemethyl 1-benzyl-8-[4-(2-butoxyethoxy)phenyl]-1-(2-methylprop-2-enyl)-3,4-dihydro-2H-azocin-1-ium-5-carboxylate
SMILESC=C(C)C[N+]1(Cc2ccccc2)CCCC(C(=O)OC)=CC=C1c1ccc(OCCOCCCC)cc1
InChIInChI=1S/C32H42NO4/c1-5-6-21-36-22-23-37-30-17-14-28(15-18-30)31-19-16-29(32(34)35-4)13-10-20-33(31,24-26(2)3)25-27-11-8-7-9-12-27/h7-9,11-12,14-19H,2,5-6,10,13,20-25H2,1,3-4H3/q+1
InChIKeyJREKNJOLBCQZGB-UHFFFAOYSA-N
XLogP6.71
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.69
LogP ≤ 56.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 1-benzyl-8-[4-(2-butoxyethoxy)phenyl]-1-(2-methylprop-2-enyl)-3,4-dihydro-2H-azocin-1-ium-5-carboxylate with MolForge

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Related Compounds

methyl 1-benzyl-8-[4-(2-butoxyethoxy)phenyl]-1-phenyl-3,4-dihydro-2H-azocin-1-ium-5-carboxylate
CID 91020411
methyl 1-benzyl-8-[4-(2-butoxyethoxy)phenyl]-1-formyl-3,4-dihydro-2H-azocin-1-ium-5-carboxylate
CID 91015196
8-[4-(2-butoxyethoxy)phenyl]-1-phenyl-1-propyl-N-[4-[(3-propylimidazol-4-yl)methylsulfonyl]phenyl]-3,4-dihydro-2H-azocin-1-ium-5-carboxamide
CID 90739414
2-butoxyethyl acetate;2-phenoxyethyl acetate
CID 159790412
methyl 7-[4-(2-butoxyethoxy)phenyl]-1-(3-methoxyphenyl)-2,3-dihydro-1-benzazepine-4-carboxylate
CID 22329110
methyl 9-[4-(2-butoxyethoxy)phenyl]-1-propyl-2,3,4,5-tetrahydro-1-benzazonine-6-carboxylate
CID 68650610
2-pentoxyethoxybenzene
CID 54431229
1-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]butane;methyl benzoate
CID 146469280
methyl (6Z)-9-[4-(2-butoxyethoxy)phenyl]-1-(2-methylpropyl)-2,3,4,5-tetrahydro-1-benzazonine-6-carboxylate
CID 68649754
methyl 5-[4-(2-butoxyethoxy)phenyl]-1-azatricyclo[10.4.0.02,7]hexadeca-2(7),3,5,8-tetraene-9-carboxylate
CID 74016541
2-dodecoxyethoxybenzene
CID 67831231
2-[2-[2-[2-[2-(2-octoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxybenzene
CID 22762214

Frequently Asked Questions

What is the IUPAC name of methyl 1-benzyl-8-[4-(2-butoxyethoxy)phenyl]-1-(2-methylprop-2-enyl)-3,4-dihydro-2H-azocin-1-ium-5-carboxylate?
The IUPAC name of methyl 1-benzyl-8-[4-(2-butoxyethoxy)phenyl]-1-(2-methylprop-2-enyl)-3,4-dihydro-2H-azocin-1-ium-5-carboxylate (CID 91500401) is methyl 1-benzyl-8-[4-(2-butoxyethoxy)phenyl]-1-(2-methylprop-2-enyl)-3,4-dihydro-2H-azocin-1-ium-5-carboxylate.
What is the SMILES notation for methyl 1-benzyl-8-[4-(2-butoxyethoxy)phenyl]-1-(2-methylprop-2-enyl)-3,4-dihydro-2H-azocin-1-ium-5-carboxylate?
The canonical SMILES for methyl 1-benzyl-8-[4-(2-butoxyethoxy)phenyl]-1-(2-methylprop-2-enyl)-3,4-dihydro-2H-azocin-1-ium-5-carboxylate is C=C(C)C[N+]1(Cc2ccccc2)CCCC(C(=O)OC)=CC=C1c1ccc(OCCOCCCC)cc1.
What is the InChIKey of methyl 1-benzyl-8-[4-(2-butoxyethoxy)phenyl]-1-(2-methylprop-2-enyl)-3,4-dihydro-2H-azocin-1-ium-5-carboxylate?
The InChIKey is JREKNJOLBCQZGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H42NO4/c1-5-6-21-36-22-23-37-30-17-14-28(15-18-30)31-19-16-29(32(34)35-4)13-10-20-33(31,24-26(2)3)25-27-11-8-7-9-12-27/h7-9,11-12,14-19H,2,5-6,10,13,20-25H2,1,3-4H3/q+1.
What are the key properties of methyl 1-benzyl-8-[4-(2-butoxyethoxy)phenyl]-1-(2-methylprop-2-enyl)-3,4-dihydro-2H-azocin-1-ium-5-carboxylate?
methyl 1-benzyl-8-[4-(2-butoxyethoxy)phenyl]-1-(2-methylprop-2-enyl)-3,4-dihydro-2H-azocin-1-ium-5-carboxylate has a molecular weight of 504.69 g/mol, XLogP of 6.71, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-benzyl-8-[4-(2-butoxyethoxy)phenyl]-1-(2-methylprop-2-enyl)-3,4-dihydro-2H-azocin-1-ium-5-carboxylate is sourced from PubChem (CID 91500401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).