1-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl]-1-methylpiperidin-1-ium-3-carboxylic acid

C21H28NO2S2+ — CID 21299441

IUPAC1-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl]-1-methylpiperidin-1-ium-3-carboxylic acid
SMILESCc1ccsc1C(=CCC[N+]1(C)CCCC(C(=O)O)C1)c1sccc1C
InChIInChI=1S/C21H27NO2S2/c1-15-8-12-25-19(15)18(20-16(2)9-13-26-20)7-5-11-22(3)10-4-6-17(14-22)21(23)24/h7-9,12-13,17H,4-6,10-11,14H2,1-3H3/p+1
InChIKeyZVROLKWECXRXQJ-UHFFFAOYSA-O
MW390.59 g/mol
LogP5.19
Rot. Bonds6

About 1-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl]-1-methylpiperidin-1-ium-3-carboxylic acid

1-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl]-1-methylpiperidin-1-ium-3-carboxylic acid (PubChem CID 21299441) has the molecular formula C21H28NO2S2+ and a molecular weight of 390.59 g/mol. Its IUPAC name is 1-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl]-1-methylpiperidin-1-ium-3-carboxylic acid.

Molecular Properties

Compound Name1-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl]-1-methylpiperidin-1-ium-3-carboxylic acid
PubChem CID21299441
Molecular FormulaC21H28NO2S2+
Molecular Weight390.59 g/mol
Exact Mass390.16
IUPAC Name1-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl]-1-methylpiperidin-1-ium-3-carboxylic acid
SMILESCc1ccsc1C(=CCC[N+]1(C)CCCC(C(=O)O)C1)c1sccc1C
InChIInChI=1S/C21H27NO2S2/c1-15-8-12-25-19(15)18(20-16(2)9-13-26-20)7-5-11-22(3)10-4-6-17(14-22)21(23)24/h7-9,12-13,17H,4-6,10-11,14H2,1-3H3/p+1
InChIKeyZVROLKWECXRXQJ-UHFFFAOYSA-O
XLogP5.19
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.59
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3R)-1-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl]piperidine-3-carboxylic acid;(E)-but-2-enedioic acid
CID 71664141
1-[(E)-4-(3-methylthiophen-2-yl)-4-phenylbut-3-enyl]piperidine-3-carboxylic acid;hydrochloride
CID 70359988
(3R)-1-[4-(3-methylthiophen-2-yl)-4-thiophen-2-ylbut-3-enyl]piperidine-3-carboxylic acid
CID 54419442
1-[4-(4-chloro-2-methylphenyl)-4-(3-methylthiophen-2-yl)but-3-enyl]piperidine-3-carboxylic acid
CID 54405184
1-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl]piperidine
CID 143629002
1-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl]-2,2,3,3,4,5,5,6,6-nonadeuteriopiperidine-4-carboxylic acid
CID 162641304
1-[(Z)-4-(2-methoxyphenyl)-4-(3-methylthiophen-2-yl)but-3-enyl]piperidine-3-carboxylic acid
CID 23048932
[(1S,2R)-2-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl-methylamino]cyclohexyl]methanol
CID 118729878
1-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl]piperazine-2-carboxylic acid
CID 118729895
2-[(2S,4R)-1-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl]-4-fluoropyrrolidin-2-yl]acetic acid
CID 46225717
1-(3-methylthiophene-2-carbonyl)piperidine-4-carboxylic acid
CID 24704942
1-[4,4-bis[3-(methoxymethyl)thiophen-2-yl]but-3-enyl]piperidine-4-carboxylic acid;hydrochloride
CID 45263312

Frequently Asked Questions

What is the IUPAC name of 1-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl]-1-methylpiperidin-1-ium-3-carboxylic acid?
The IUPAC name of 1-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl]-1-methylpiperidin-1-ium-3-carboxylic acid (CID 21299441) is 1-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl]-1-methylpiperidin-1-ium-3-carboxylic acid.
What is the SMILES notation for 1-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl]-1-methylpiperidin-1-ium-3-carboxylic acid?
The canonical SMILES for 1-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl]-1-methylpiperidin-1-ium-3-carboxylic acid is Cc1ccsc1C(=CCC[N+]1(C)CCCC(C(=O)O)C1)c1sccc1C.
What is the InChIKey of 1-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl]-1-methylpiperidin-1-ium-3-carboxylic acid?
The InChIKey is ZVROLKWECXRXQJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H27NO2S2/c1-15-8-12-25-19(15)18(20-16(2)9-13-26-20)7-5-11-22(3)10-4-6-17(14-22)21(23)24/h7-9,12-13,17H,4-6,10-11,14H2,1-3H3/p+1.
What are the key properties of 1-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl]-1-methylpiperidin-1-ium-3-carboxylic acid?
1-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl]-1-methylpiperidin-1-ium-3-carboxylic acid has a molecular weight of 390.59 g/mol, XLogP of 5.19, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl]-1-methylpiperidin-1-ium-3-carboxylic acid is sourced from PubChem (CID 21299441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).