ethyl 3,3-bis[4-(dimethylamino)phenyl]-2-pyridin-1-ium-1-ylpropanoate

C26H32N3O2+ — CID 102110624

IUPACethyl 3,3-bis[4-(dimethylamino)phenyl]-2-pyridin-1-ium-1-ylpropanoate
SMILESCCOC(=O)C(C(c1ccc(N(C)C)cc1)c1ccc(N(C)C)cc1)[n+]1ccccc1
InChIInChI=1S/C26H32N3O2/c1-6-31-26(30)25(29-18-8-7-9-19-29)24(20-10-14-22(15-11-20)27(2)3)21-12-16-23(17-13-21)28(4)5/h7-19,24-25H,6H2,1-5H3/q+1
InChIKeyAVLXIRQNTNLHST-UHFFFAOYSA-N
MW418.56 g/mol
LogP4.04
Rot. Bonds8

About ethyl 3,3-bis[4-(dimethylamino)phenyl]-2-pyridin-1-ium-1-ylpropanoate

ethyl 3,3-bis[4-(dimethylamino)phenyl]-2-pyridin-1-ium-1-ylpropanoate (PubChem CID 102110624) has the molecular formula C26H32N3O2+ and a molecular weight of 418.56 g/mol. Its IUPAC name is ethyl 3,3-bis[4-(dimethylamino)phenyl]-2-pyridin-1-ium-1-ylpropanoate.

Molecular Properties

Compound Nameethyl 3,3-bis[4-(dimethylamino)phenyl]-2-pyridin-1-ium-1-ylpropanoate
PubChem CID102110624
Molecular FormulaC26H32N3O2+
Molecular Weight418.56 g/mol
Exact Mass418.25
IUPAC Nameethyl 3,3-bis[4-(dimethylamino)phenyl]-2-pyridin-1-ium-1-ylpropanoate
SMILESCCOC(=O)C(C(c1ccc(N(C)C)cc1)c1ccc(N(C)C)cc1)[n+]1ccccc1
InChIInChI=1S/C26H32N3O2/c1-6-31-26(30)25(29-18-8-7-9-19-29)24(20-10-14-22(15-11-20)27(2)3)21-12-16-23(17-13-21)28(4)5/h7-19,24-25H,6H2,1-5H3/q+1
InChIKeyAVLXIRQNTNLHST-UHFFFAOYSA-N
XLogP4.04
TPSA36.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.56
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_F(14)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-amino-2-[4-(dimethylamino)phenyl]acetate
CID 3961928
5-[2-[4-(dimethylamino)pyridin-1-ium-1-yl]-3-ethoxy-3-oxo-1-phenylpropyl]-4-oxo-2-sulfanylidene-1H-pyrimidin-6-olate
CID 45257995
ethyl 2-acetyl-3-[4-(dimethylamino)phenyl]butanoate
CID 102373019
ethyl 2-[bis[4-(dimethylamino)phenyl]methoxy]acetate
CID 131712796
N,N-dimethylaniline;ethyl 2-aminoacetate
CID 174495467
ethyl 2-[1-[4-(dimethylamino)phenyl]ethylamino]acetate
CID 54921228
ethyl 3-cyano-3-[4-(dimethylamino)phenyl]propanoate
CID 112508604
(2S)-2-amino-2-[4-(dimethylamino)phenyl]acetic acid
CID 7022656
2-bromo-2-[4-(dimethylamino)phenyl]acetic acid
CID 20558335
ethyl 3-[4-(dimethylamino)phenyl]-2-ethyl-3-hydroxybutanoate
CID 62394361
2-[4-(dimethylamino)phenyl]hexan-3-one
CID 83048645
ethyl (2E,4E,6R,7R)-7-[4-(dimethylamino)phenyl]-7-hydroxy-4,6-dimethylhepta-2,4-dienoate
CID 118703143

Frequently Asked Questions

What is the IUPAC name of ethyl 3,3-bis[4-(dimethylamino)phenyl]-2-pyridin-1-ium-1-ylpropanoate?
The IUPAC name of ethyl 3,3-bis[4-(dimethylamino)phenyl]-2-pyridin-1-ium-1-ylpropanoate (CID 102110624) is ethyl 3,3-bis[4-(dimethylamino)phenyl]-2-pyridin-1-ium-1-ylpropanoate.
What is the SMILES notation for ethyl 3,3-bis[4-(dimethylamino)phenyl]-2-pyridin-1-ium-1-ylpropanoate?
The canonical SMILES for ethyl 3,3-bis[4-(dimethylamino)phenyl]-2-pyridin-1-ium-1-ylpropanoate is CCOC(=O)C(C(c1ccc(N(C)C)cc1)c1ccc(N(C)C)cc1)[n+]1ccccc1.
What is the InChIKey of ethyl 3,3-bis[4-(dimethylamino)phenyl]-2-pyridin-1-ium-1-ylpropanoate?
The InChIKey is AVLXIRQNTNLHST-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N3O2/c1-6-31-26(30)25(29-18-8-7-9-19-29)24(20-10-14-22(15-11-20)27(2)3)21-12-16-23(17-13-21)28(4)5/h7-19,24-25H,6H2,1-5H3/q+1.
What are the key properties of ethyl 3,3-bis[4-(dimethylamino)phenyl]-2-pyridin-1-ium-1-ylpropanoate?
ethyl 3,3-bis[4-(dimethylamino)phenyl]-2-pyridin-1-ium-1-ylpropanoate has a molecular weight of 418.56 g/mol, XLogP of 4.04, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3,3-bis[4-(dimethylamino)phenyl]-2-pyridin-1-ium-1-ylpropanoate is sourced from PubChem (CID 102110624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).