bis[4-(3-methoxyphenyl)-1,2,4,5-tetramethylpiperidin-1-ium-1-yl] (Z)-but-2-enedioate

C36H52N2O6+2 — CID 88772380

IUPACbis[4-(3-methoxyphenyl)-1,2,4,5-tetramethylpiperidin-1-ium-1-yl] (Z)-but-2-enedioate
SMILESCOc1cccc(C2(C)CC(C)[N+](C)(OC(=O)/C=C\C(=O)O[N+]3(C)CC(C)C(C)(c4cccc(OC)c4)CC3C)CC2C)c1
InChIInChI=1S/C36H52N2O6/c1-25-23-37(7,27(3)21-35(25,5)29-13-11-15-31(19-29)41-9)43-33(39)17-18-34(40)44-38(8)24-26(2)36(6,22-28(38)4)30-14-12-16-32(20-30)42-10/h11-20,25-28H,21-24H2,1-10H3/q+2/b18-17-
InChIKeyCODHGMFIJWEILT-ZCXUNETKSA-N
MW608.82 g/mol
LogP6.14
Rot. Bonds8

About bis[4-(3-methoxyphenyl)-1,2,4,5-tetramethylpiperidin-1-ium-1-yl] (Z)-but-2-enedioate

bis[4-(3-methoxyphenyl)-1,2,4,5-tetramethylpiperidin-1-ium-1-yl] (Z)-but-2-enedioate (PubChem CID 88772380) has the molecular formula C36H52N2O6+2 and a molecular weight of 608.82 g/mol. Its IUPAC name is bis[4-(3-methoxyphenyl)-1,2,4,5-tetramethylpiperidin-1-ium-1-yl] (Z)-but-2-enedioate.

Molecular Properties

Compound Namebis[4-(3-methoxyphenyl)-1,2,4,5-tetramethylpiperidin-1-ium-1-yl] (Z)-but-2-enedioate
PubChem CID88772380
Molecular FormulaC36H52N2O6+2
Molecular Weight608.82 g/mol
Exact Mass608.38
IUPAC Namebis[4-(3-methoxyphenyl)-1,2,4,5-tetramethylpiperidin-1-ium-1-yl] (Z)-but-2-enedioate
SMILESCOc1cccc(C2(C)CC(C)[N+](C)(OC(=O)/C=C\C(=O)O[N+]3(C)CC(C)C(C)(c4cccc(OC)c4)CC3C)CC2C)c1
InChIInChI=1S/C36H52N2O6/c1-25-23-37(7,27(3)21-35(25,5)29-13-11-15-31(19-29)41-9)43-33(39)17-18-34(40)44-38(8)24-26(2)36(6,22-28(38)4)30-14-12-16-32(20-30)42-10/h11-20,25-28H,21-24H2,1-10H3/q+2/b18-17-
InChIKeyCODHGMFIJWEILT-ZCXUNETKSA-N
XLogP6.14
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.82
LogP ≤ 56.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze bis[4-(3-methoxyphenyl)-1,2,4,5-tetramethylpiperidin-1-ium-1-yl] (Z)-but-2-enedioate with MolForge

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Related Compounds

2-(3-methoxyphenyl)-2-methylcyclopropan-1-amine
CID 62389909
4-(3-methoxyphenyl)-4-methylpyrrolidine-3-carboxylic acid
CID 63939230
(3R,4S)-1-ethyl-4-(3-methoxyphenyl)-3,4-dimethylpiperidine
CID 18393824
1-(3-methoxyphenyl)-3-propan-2-ylcyclobutane-1-carboxylic acid
CID 65016675
1-(3-methoxyphenyl)cyclopent-3-ene-1-carboxylic acid
CID 65353654
1-(3-methoxyphenyl)-2,5-dimethylcyclohexan-1-ol
CID 64756237
ethane;3-hydroxy-3-(3-methoxyphenyl)cyclobutane-1-carboxylic acid
CID 143857791
(Z)-but-2-enedioate;bis(4-(3-methoxyphenyl)-1,2,5-trimethyl-4-propylpiperidin-1-ium)
CID 70577501
2-(3-methoxyphenyl)-2-methylcyclopentan-1-one
CID 14565708
2-[1-(3-methoxyphenyl)cyclopropyl]acetic acid
CID 82077265
(4-nitrophenyl) (E)-3-[(1R)-2,2-bis(3-methoxyphenyl)cyclopropyl]prop-2-enoate
CID 70374210
1-(3-methoxyphenyl)-3-methylcyclobutan-1-amine;hydrochloride
CID 127264178

Frequently Asked Questions

What is the IUPAC name of bis[4-(3-methoxyphenyl)-1,2,4,5-tetramethylpiperidin-1-ium-1-yl] (Z)-but-2-enedioate?
The IUPAC name of bis[4-(3-methoxyphenyl)-1,2,4,5-tetramethylpiperidin-1-ium-1-yl] (Z)-but-2-enedioate (CID 88772380) is bis[4-(3-methoxyphenyl)-1,2,4,5-tetramethylpiperidin-1-ium-1-yl] (Z)-but-2-enedioate.
What is the SMILES notation for bis[4-(3-methoxyphenyl)-1,2,4,5-tetramethylpiperidin-1-ium-1-yl] (Z)-but-2-enedioate?
The canonical SMILES for bis[4-(3-methoxyphenyl)-1,2,4,5-tetramethylpiperidin-1-ium-1-yl] (Z)-but-2-enedioate is COc1cccc(C2(C)CC(C)[N+](C)(OC(=O)/C=C\C(=O)O[N+]3(C)CC(C)C(C)(c4cccc(OC)c4)CC3C)CC2C)c1.
What is the InChIKey of bis[4-(3-methoxyphenyl)-1,2,4,5-tetramethylpiperidin-1-ium-1-yl] (Z)-but-2-enedioate?
The InChIKey is CODHGMFIJWEILT-ZCXUNETKSA-N. The full InChI is InChI=1S/C36H52N2O6/c1-25-23-37(7,27(3)21-35(25,5)29-13-11-15-31(19-29)41-9)43-33(39)17-18-34(40)44-38(8)24-26(2)36(6,22-28(38)4)30-14-12-16-32(20-30)42-10/h11-20,25-28H,21-24H2,1-10H3/q+2/b18-17-.
What are the key properties of bis[4-(3-methoxyphenyl)-1,2,4,5-tetramethylpiperidin-1-ium-1-yl] (Z)-but-2-enedioate?
bis[4-(3-methoxyphenyl)-1,2,4,5-tetramethylpiperidin-1-ium-1-yl] (Z)-but-2-enedioate has a molecular weight of 608.82 g/mol, XLogP of 6.14, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis[4-(3-methoxyphenyl)-1,2,4,5-tetramethylpiperidin-1-ium-1-yl] (Z)-but-2-enedioate is sourced from PubChem (CID 88772380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).