(Z)-but-2-enedioate;bis(4-(3-methoxyphenyl)-1,2,5-trimethyl-4-propylpiperidin-1-ium)

C40H62N2O6 — CID 70577501

IUPAC(Z)-but-2-enedioate;bis(4-(3-methoxyphenyl)-1,2,5-trimethyl-4-propylpiperidin-1-ium)
SMILESCCCC1(c2cccc(OC)c2)CC(C)[NH+](C)CC1C.CCCC1(c2cccc(OC)c2)CC(C)[NH+](C)CC1C.O=C([O-])/C=C\C(=O)[O-]
InChIInChI=1S/2C18H29NO.C4H4O4/c2*1-6-10-18(12-15(3)19(4)13-14(18)2)16-8-7-9-17(11-16)20-5;5-3(6)1-2-4(7)8/h2*7-9,11,14-15H,6,10,12-13H2,1-5H3;1-2H,(H,5,6)(H,7,8)/b;;2-1-
InChIKeyFXGXJLKILDSMQD-KSBRXOFISA-N
MW666.94 g/mol
LogP2.39
Rot. Bonds10

About (Z)-but-2-enedioate;bis(4-(3-methoxyphenyl)-1,2,5-trimethyl-4-propylpiperidin-1-ium)

(Z)-but-2-enedioate;bis(4-(3-methoxyphenyl)-1,2,5-trimethyl-4-propylpiperidin-1-ium) (PubChem CID 70577501) has the molecular formula C40H62N2O6 and a molecular weight of 666.94 g/mol. Its IUPAC name is (Z)-but-2-enedioate;bis(4-(3-methoxyphenyl)-1,2,5-trimethyl-4-propylpiperidin-1-ium).

Molecular Properties

Compound Name(Z)-but-2-enedioate;bis(4-(3-methoxyphenyl)-1,2,5-trimethyl-4-propylpiperidin-1-ium)
PubChem CID70577501
Molecular FormulaC40H62N2O6
Molecular Weight666.94 g/mol
Exact Mass666.46
IUPAC Name(Z)-but-2-enedioate;bis(4-(3-methoxyphenyl)-1,2,5-trimethyl-4-propylpiperidin-1-ium)
SMILESCCCC1(c2cccc(OC)c2)CC(C)[NH+](C)CC1C.CCCC1(c2cccc(OC)c2)CC(C)[NH+](C)CC1C.O=C([O-])/C=C\C(=O)[O-]
InChIInChI=1S/2C18H29NO.C4H4O4/c2*1-6-10-18(12-15(3)19(4)13-14(18)2)16-8-7-9-17(11-16)20-5;5-3(6)1-2-4(7)8/h2*7-9,11,14-15H,6,10,12-13H2,1-5H3;1-2H,(H,5,6)(H,7,8)/b;;2-1-
InChIKeyFXGXJLKILDSMQD-KSBRXOFISA-N
XLogP2.39
TPSA107.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500666.94
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (Z)-but-2-enedioate;bis(4-(3-methoxyphenyl)-1,2,5-trimethyl-4-propylpiperidin-1-ium) with MolForge

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Launch Full Analysis

Related Compounds

2-[(2S,4S,5S)-1,2,5-trimethyl-4-phenylpiperidin-1-ium-4-yl]ethylazanium
CID 7079867
(3R,4R)-4-(3-methoxyphenyl)-3-methyl-1-prop-2-enyl-4-propylpiperidine;hydrobromide
CID 70588527
1-(3-methoxyphenyl)-3,3-dipropylcyclobutan-1-amine
CID 65005245
bis[4-(3-methoxyphenyl)-1,2,4,5-tetramethylpiperidin-1-ium-1-yl] (Z)-but-2-enedioate
CID 88772380
1-(3-methoxyphenyl)-2,5-dimethylcyclohexan-1-ol
CID 64756237
3-ethyl-4-(3-methoxyphenyl)-1-propan-2-yl-4-propylpiperidine;hydrobromide
CID 70588510
2-(3-methoxyphenyl)-2-propylazetidine
CID 115058563
ethane;3-hydroxy-3-(3-methoxyphenyl)cyclobutane-1-carboxylic acid
CID 143857791
2-cyanoethyl-[(3,4-dimethoxyphenyl)methyl]-[2-(1,2,5-trimethyl-4-phenylpiperidin-1-ium-4-yl)ethyl]azanium dichloride
CID 44658875
3-ethyl-1-(3-methoxyphenyl)cyclobutan-1-amine
CID 64997497
2-[1-(3-methoxyphenyl)cyclopropyl]acetic acid
CID 82077265
[(2S,4S,5R)-1,2,5-trimethyl-4-phenylpiperidin-1-ium-4-yl] benzoate
CID 7071864

Frequently Asked Questions

What is the IUPAC name of (Z)-but-2-enedioate;bis(4-(3-methoxyphenyl)-1,2,5-trimethyl-4-propylpiperidin-1-ium)?
The IUPAC name of (Z)-but-2-enedioate;bis(4-(3-methoxyphenyl)-1,2,5-trimethyl-4-propylpiperidin-1-ium) (CID 70577501) is (Z)-but-2-enedioate;bis(4-(3-methoxyphenyl)-1,2,5-trimethyl-4-propylpiperidin-1-ium).
What is the SMILES notation for (Z)-but-2-enedioate;bis(4-(3-methoxyphenyl)-1,2,5-trimethyl-4-propylpiperidin-1-ium)?
The canonical SMILES for (Z)-but-2-enedioate;bis(4-(3-methoxyphenyl)-1,2,5-trimethyl-4-propylpiperidin-1-ium) is CCCC1(c2cccc(OC)c2)CC(C)[NH+](C)CC1C.CCCC1(c2cccc(OC)c2)CC(C)[NH+](C)CC1C.O=C([O-])/C=C\C(=O)[O-].
What is the InChIKey of (Z)-but-2-enedioate;bis(4-(3-methoxyphenyl)-1,2,5-trimethyl-4-propylpiperidin-1-ium)?
The InChIKey is FXGXJLKILDSMQD-KSBRXOFISA-N. The full InChI is InChI=1S/2C18H29NO.C4H4O4/c2*1-6-10-18(12-15(3)19(4)13-14(18)2)16-8-7-9-17(11-16)20-5;5-3(6)1-2-4(7)8/h2*7-9,11,14-15H,6,10,12-13H2,1-5H3;1-2H,(H,5,6)(H,7,8)/b;;2-1-.
What are the key properties of (Z)-but-2-enedioate;bis(4-(3-methoxyphenyl)-1,2,5-trimethyl-4-propylpiperidin-1-ium)?
(Z)-but-2-enedioate;bis(4-(3-methoxyphenyl)-1,2,5-trimethyl-4-propylpiperidin-1-ium) has a molecular weight of 666.94 g/mol, XLogP of 2.39, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-but-2-enedioate;bis(4-(3-methoxyphenyl)-1,2,5-trimethyl-4-propylpiperidin-1-ium) is sourced from PubChem (CID 70577501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).