(2S)-2-(4-chloro-2-methoxyphenyl)piperidin-1-ium

C12H17ClNO+ — CID 7144643

IUPAC(2S)-2-(4-chloro-2-methoxyphenyl)piperidin-1-ium
SMILESCOc1cc(Cl)ccc1[C@@H]1CCCC[NH2+]1
InChIInChI=1S/C12H16ClNO/c1-15-12-8-9(13)5-6-10(12)11-4-2-3-7-14-11/h5-6,8,11,14H,2-4,7H2,1H3/p+1/t11-/m0/s1
InChIKeyCCMUQPOROGJDHB-NSHDSACASA-O
MW226.73 g/mol
LogP2.14
Rot. Bonds2

About (2S)-2-(4-chloro-2-methoxyphenyl)piperidin-1-ium

(2S)-2-(4-chloro-2-methoxyphenyl)piperidin-1-ium (PubChem CID 7144643) has the molecular formula C12H17ClNO+ and a molecular weight of 226.73 g/mol. Its IUPAC name is (2S)-2-(4-chloro-2-methoxyphenyl)piperidin-1-ium.

Molecular Properties

Compound Name(2S)-2-(4-chloro-2-methoxyphenyl)piperidin-1-ium
PubChem CID7144643
Molecular FormulaC12H17ClNO+
Molecular Weight226.73 g/mol
Exact Mass226.10
IUPAC Name(2S)-2-(4-chloro-2-methoxyphenyl)piperidin-1-ium
SMILESCOc1cc(Cl)ccc1[C@@H]1CCCC[NH2+]1
InChIInChI=1S/C12H16ClNO/c1-15-12-8-9(13)5-6-10(12)11-4-2-3-7-14-11/h5-6,8,11,14H,2-4,7H2,1H3/p+1/t11-/m0/s1
InChIKeyCCMUQPOROGJDHB-NSHDSACASA-O
XLogP2.14
TPSA25.84 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.73
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

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3-(5-chloro-2-methoxyphenyl)cycloheptan-1-one
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(3S)-3-(5-chloro-2-methoxyphenyl)piperidine
CID 94259889
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CID 134982327
(5-chloro-2-methoxyphenyl)-cycloheptylmethanone
CID 65399771
(5-chloro-2-methoxyphenyl)-cycloheptylmethanamine
CID 65399712
2-[bromo(cyclopentyl)methyl]-4-chloro-1-methoxybenzene
CID 104546446
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CID 66685145

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-chloro-2-methoxyphenyl)piperidin-1-ium?
The IUPAC name of (2S)-2-(4-chloro-2-methoxyphenyl)piperidin-1-ium (CID 7144643) is (2S)-2-(4-chloro-2-methoxyphenyl)piperidin-1-ium.
What is the SMILES notation for (2S)-2-(4-chloro-2-methoxyphenyl)piperidin-1-ium?
The canonical SMILES for (2S)-2-(4-chloro-2-methoxyphenyl)piperidin-1-ium is COc1cc(Cl)ccc1[C@@H]1CCCC[NH2+]1.
What is the InChIKey of (2S)-2-(4-chloro-2-methoxyphenyl)piperidin-1-ium?
The InChIKey is CCMUQPOROGJDHB-NSHDSACASA-O. The full InChI is InChI=1S/C12H16ClNO/c1-15-12-8-9(13)5-6-10(12)11-4-2-3-7-14-11/h5-6,8,11,14H,2-4,7H2,1H3/p+1/t11-/m0/s1.
What are the key properties of (2S)-2-(4-chloro-2-methoxyphenyl)piperidin-1-ium?
(2S)-2-(4-chloro-2-methoxyphenyl)piperidin-1-ium has a molecular weight of 226.73 g/mol, XLogP of 2.14, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-chloro-2-methoxyphenyl)piperidin-1-ium is sourced from PubChem (CID 7144643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).