1-[2-[3,3-bis(2-methylphenyl)prop-2-enoxy]ethyl]piperidin-1-ium-3-carboxylic acid chloride

C25H32ClNO3 — CID 10526608

IUPAC1-[2-[3,3-bis(2-methylphenyl)prop-2-enoxy]ethyl]piperidin-1-ium-3-carboxylic acid chloride
SMILESCc1ccccc1C(=CCOCC[NH+]1CCCC(C(=O)O)C1)c1ccccc1C.[Cl-]
InChIInChI=1S/C25H31NO3.ClH/c1-19-8-3-5-11-22(19)24(23-12-6-4-9-20(23)2)13-16-29-17-15-26-14-7-10-21(18-26)25(27)28;/h3-6,8-9,11-13,21H,7,10,14-18H2,1-2H3,(H,27,28);1H
InChIKeyBGXDCRMBQQWIQC-UHFFFAOYSA-N
MW429.99 g/mol
LogP0.14
Rot. Bonds8

About 1-[2-[3,3-bis(2-methylphenyl)prop-2-enoxy]ethyl]piperidin-1-ium-3-carboxylic acid chloride

1-[2-[3,3-bis(2-methylphenyl)prop-2-enoxy]ethyl]piperidin-1-ium-3-carboxylic acid chloride (PubChem CID 10526608) has the molecular formula C25H32ClNO3 and a molecular weight of 429.99 g/mol. Its IUPAC name is 1-[2-[3,3-bis(2-methylphenyl)prop-2-enoxy]ethyl]piperidin-1-ium-3-carboxylic acid chloride.

Molecular Properties

Compound Name1-[2-[3,3-bis(2-methylphenyl)prop-2-enoxy]ethyl]piperidin-1-ium-3-carboxylic acid chloride
PubChem CID10526608
Molecular FormulaC25H32ClNO3
Molecular Weight429.99 g/mol
Exact Mass429.21
IUPAC Name1-[2-[3,3-bis(2-methylphenyl)prop-2-enoxy]ethyl]piperidin-1-ium-3-carboxylic acid chloride
SMILESCc1ccccc1C(=CCOCC[NH+]1CCCC(C(=O)O)C1)c1ccccc1C.[Cl-]
InChIInChI=1S/C25H31NO3.ClH/c1-19-8-3-5-11-22(19)24(23-12-6-4-9-20(23)2)13-16-29-17-15-26-14-7-10-21(18-26)25(27)28;/h3-6,8-9,11-13,21H,7,10,14-18H2,1-2H3,(H,27,28);1H
InChIKeyBGXDCRMBQQWIQC-UHFFFAOYSA-N
XLogP0.14
TPSA50.97 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.99
LogP ≤ 50.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(3,3-diphenylprop-2-enoxy)ethyl]piperidin-1-ium-3-carboxylic acid chloride
CID 10644767
(3S)-1-[2-[(E)-[(2-methylphenyl)-(4-methylthiophen-2-yl)methylidene]amino]oxyethyl]piperidin-1-ium-3-carboxylic acid chloride
CID 10622168
ethyl (3R)-1-[2-[2,2-bis(4-fluoro-2-methylphenyl)ethenoxy]ethyl]piperidin-1-ium-3-carboxylate chloride
CID 10528707
(3R)-1-[2-[2,2-bis(2-methylphenyl)ethenoxy]ethyl]piperidine-3-carboxylic acid;hydrochloride
CID 45261563
N-[[(1R,9aS)-1,2,3,4,5,6,7,8,9,9a-decahydroquinolizin-5-ium-1-yl]methyl]-2-methylbenzamide
CID 7120208
2-[2-[2-[(3S)-3-methylpiperidin-1-ium-1-yl]ethoxy]ethoxy]benzaldehyde
CID 7380178
(3R)-1-[(Z)-4-(2-methylphenyl)-4-phenylbut-3-enyl]piperidine-3-carboxylic acid
CID 53321703
(3R)-1-[2-[(E)-2-(2-methylphenyl)-2-phenylethenoxy]ethyl]piperidine-3-carboxylic acid;hydrochloride
CID 45261661
phenyl N-[2-[(2-methylbenzoyl)amino]ethyl]carbamate
CID 108574783
(3R)-1-[3-(3,3-diphenylprop-2-enoxy)propyl]piperidine-3-carboxylic acid
CID 54444555
N-[2-(cyclohexanecarbonylamino)ethyl]-2-methylbenzamide
CID 108538982
1-[2-[2-[(3R)-3-methylpiperidin-1-ium-1-yl]ethoxy]phenyl]ethanone
CID 7379412

Frequently Asked Questions

What is the IUPAC name of 1-[2-[3,3-bis(2-methylphenyl)prop-2-enoxy]ethyl]piperidin-1-ium-3-carboxylic acid chloride?
The IUPAC name of 1-[2-[3,3-bis(2-methylphenyl)prop-2-enoxy]ethyl]piperidin-1-ium-3-carboxylic acid chloride (CID 10526608) is 1-[2-[3,3-bis(2-methylphenyl)prop-2-enoxy]ethyl]piperidin-1-ium-3-carboxylic acid chloride.
What is the SMILES notation for 1-[2-[3,3-bis(2-methylphenyl)prop-2-enoxy]ethyl]piperidin-1-ium-3-carboxylic acid chloride?
The canonical SMILES for 1-[2-[3,3-bis(2-methylphenyl)prop-2-enoxy]ethyl]piperidin-1-ium-3-carboxylic acid chloride is Cc1ccccc1C(=CCOCC[NH+]1CCCC(C(=O)O)C1)c1ccccc1C.[Cl-].
What is the InChIKey of 1-[2-[3,3-bis(2-methylphenyl)prop-2-enoxy]ethyl]piperidin-1-ium-3-carboxylic acid chloride?
The InChIKey is BGXDCRMBQQWIQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31NO3.ClH/c1-19-8-3-5-11-22(19)24(23-12-6-4-9-20(23)2)13-16-29-17-15-26-14-7-10-21(18-26)25(27)28;/h3-6,8-9,11-13,21H,7,10,14-18H2,1-2H3,(H,27,28);1H.
What are the key properties of 1-[2-[3,3-bis(2-methylphenyl)prop-2-enoxy]ethyl]piperidin-1-ium-3-carboxylic acid chloride?
1-[2-[3,3-bis(2-methylphenyl)prop-2-enoxy]ethyl]piperidin-1-ium-3-carboxylic acid chloride has a molecular weight of 429.99 g/mol, XLogP of 0.14, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[3,3-bis(2-methylphenyl)prop-2-enoxy]ethyl]piperidin-1-ium-3-carboxylic acid chloride is sourced from PubChem (CID 10526608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).