2-cyanoethyl-[(3,4-dimethoxyphenyl)methyl]-[2-(1,2,5-trimethyl-4-phenylpiperidin-1-ium-4-yl)ethyl]azanium dichloride

C28H41Cl2N3O2 — CID 44658875

IUPAC2-cyanoethyl-[(3,4-dimethoxyphenyl)methyl]-[2-(1,2,5-trimethyl-4-phenylpiperidin-1-ium-4-yl)ethyl]azanium dichloride
SMILESCOc1ccc(C[NH+](CCC#N)CCC2(c3ccccc3)CC(C)[NH+](C)CC2C)cc1OC.[Cl-].[Cl-]
InChIInChI=1S/C28H39N3O2.2ClH/c1-22-20-30(3)23(2)19-28(22,25-10-7-6-8-11-25)14-17-31(16-9-15-29)21-24-12-13-26(32-4)27(18-24)33-5;;/h6-8,10-13,18,22-23H,9,14,16-17,19-21H2,1-5H3;2*1H
InChIKeyGYVKSRWTOSVDDL-UHFFFAOYSA-N
MW522.56 g/mol
LogP-3.72
Rot. Bonds10

About 2-cyanoethyl-[(3,4-dimethoxyphenyl)methyl]-[2-(1,2,5-trimethyl-4-phenylpiperidin-1-ium-4-yl)ethyl]azanium dichloride

2-cyanoethyl-[(3,4-dimethoxyphenyl)methyl]-[2-(1,2,5-trimethyl-4-phenylpiperidin-1-ium-4-yl)ethyl]azanium dichloride (PubChem CID 44658875) has the molecular formula C28H41Cl2N3O2 and a molecular weight of 522.56 g/mol. Its IUPAC name is 2-cyanoethyl-[(3,4-dimethoxyphenyl)methyl]-[2-(1,2,5-trimethyl-4-phenylpiperidin-1-ium-4-yl)ethyl]azanium dichloride.

Molecular Properties

Compound Name2-cyanoethyl-[(3,4-dimethoxyphenyl)methyl]-[2-(1,2,5-trimethyl-4-phenylpiperidin-1-ium-4-yl)ethyl]azanium dichloride
PubChem CID44658875
Molecular FormulaC28H41Cl2N3O2
Molecular Weight522.56 g/mol
Exact Mass521.26
IUPAC Name2-cyanoethyl-[(3,4-dimethoxyphenyl)methyl]-[2-(1,2,5-trimethyl-4-phenylpiperidin-1-ium-4-yl)ethyl]azanium dichloride
SMILESCOc1ccc(C[NH+](CCC#N)CCC2(c3ccccc3)CC(C)[NH+](C)CC2C)cc1OC.[Cl-].[Cl-]
InChIInChI=1S/C28H39N3O2.2ClH/c1-22-20-30(3)23(2)19-28(22,25-10-7-6-8-11-25)14-17-31(16-9-15-29)21-24-12-13-26(32-4)27(18-24)33-5;;/h6-8,10-13,18,22-23H,9,14,16-17,19-21H2,1-5H3;2*1H
InChIKeyGYVKSRWTOSVDDL-UHFFFAOYSA-N
XLogP-3.72
TPSA51.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.56
LogP ≤ 5-3.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-cyanoethyl-[(3,4-dimethoxyphenyl)methyl]-[2-(1,2,5-trimethyl-4-phenylpiperidin-1-ium-4-yl)ethyl]azanium dichloride with MolForge

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Launch Full Analysis

Related Compounds

2-(4-benzyl-1,2,5-trimethylpiperidin-1-ium-4-yl)ethyl-[(3,4-dimethoxyphenyl)methyl]azanium
CID 5140417
[(2S,4S,5R)-4-benzyl-1,2,5-trimethylpiperidin-1-ium-4-yl]-[2-(3,4-dimethoxyphenyl)ethyl]azanium
CID 7374770
N-[(3,4-dimethoxyphenyl)methyl]-2-[(2R,4S,5S)-1,2,5-trimethyl-4-phenylpiperidin-4-yl]ethanamine
CID 7352882
(3,4-dimethoxyphenyl)methyl-[2-[(2R,4S,5R)-4-hydroxy-1,2,5-trimethylpiperidin-1-ium-4-yl]ethyl]azanium
CID 7273743
(Z)-but-2-enedioate;bis(4-(3-methoxyphenyl)-1,2,5-trimethyl-4-propylpiperidin-1-ium)
CID 70577501
N-(2-cyanoethyl)-2-[4-[(3,4-dimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-N-phenylacetamide
CID 8721006
2-[(2R,4R,5S)-4-benzyl-1,2,5-trimethylpiperidin-1-ium-4-yl]ethyl-[(4-methoxyphenyl)methyl]azanium
CID 7071028
4-[2-[(3,4-dimethoxyphenyl)methylamino]ethyl]-1,2,5-trimethylpiperidin-4-ol
CID 3105295
2-(3,4-dimethoxyphenyl)ethyl-bis[(E)-3-phenylprop-2-enyl]azanium
CID 7323689
4-[2-[(3,4-dimethoxyphenyl)methylamino]ethyl]-1,2,5-trimethylpiperidin-4-ol;dihydrochloride
CID 90485071
2-[(3,4-dimethoxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinolin-2-ium
CID 7439429
4-[5-[[[(3S)-2,3-dihydro-1-benzofuran-3-yl]amino]methyl]-2-methoxyphenoxy]butanenitrile
CID 124542936

Frequently Asked Questions

What is the IUPAC name of 2-cyanoethyl-[(3,4-dimethoxyphenyl)methyl]-[2-(1,2,5-trimethyl-4-phenylpiperidin-1-ium-4-yl)ethyl]azanium dichloride?
The IUPAC name of 2-cyanoethyl-[(3,4-dimethoxyphenyl)methyl]-[2-(1,2,5-trimethyl-4-phenylpiperidin-1-ium-4-yl)ethyl]azanium dichloride (CID 44658875) is 2-cyanoethyl-[(3,4-dimethoxyphenyl)methyl]-[2-(1,2,5-trimethyl-4-phenylpiperidin-1-ium-4-yl)ethyl]azanium dichloride.
What is the SMILES notation for 2-cyanoethyl-[(3,4-dimethoxyphenyl)methyl]-[2-(1,2,5-trimethyl-4-phenylpiperidin-1-ium-4-yl)ethyl]azanium dichloride?
The canonical SMILES for 2-cyanoethyl-[(3,4-dimethoxyphenyl)methyl]-[2-(1,2,5-trimethyl-4-phenylpiperidin-1-ium-4-yl)ethyl]azanium dichloride is COc1ccc(C[NH+](CCC#N)CCC2(c3ccccc3)CC(C)[NH+](C)CC2C)cc1OC.[Cl-].[Cl-].
What is the InChIKey of 2-cyanoethyl-[(3,4-dimethoxyphenyl)methyl]-[2-(1,2,5-trimethyl-4-phenylpiperidin-1-ium-4-yl)ethyl]azanium dichloride?
The InChIKey is GYVKSRWTOSVDDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39N3O2.2ClH/c1-22-20-30(3)23(2)19-28(22,25-10-7-6-8-11-25)14-17-31(16-9-15-29)21-24-12-13-26(32-4)27(18-24)33-5;;/h6-8,10-13,18,22-23H,9,14,16-17,19-21H2,1-5H3;2*1H.
What are the key properties of 2-cyanoethyl-[(3,4-dimethoxyphenyl)methyl]-[2-(1,2,5-trimethyl-4-phenylpiperidin-1-ium-4-yl)ethyl]azanium dichloride?
2-cyanoethyl-[(3,4-dimethoxyphenyl)methyl]-[2-(1,2,5-trimethyl-4-phenylpiperidin-1-ium-4-yl)ethyl]azanium dichloride has a molecular weight of 522.56 g/mol, XLogP of -3.72, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyanoethyl-[(3,4-dimethoxyphenyl)methyl]-[2-(1,2,5-trimethyl-4-phenylpiperidin-1-ium-4-yl)ethyl]azanium dichloride is sourced from PubChem (CID 44658875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).