(2S)-2-amino-1-[4-[2-(4-aminophenyl)ethenyl]-1-methylquinolin-1-ium-2-yl]propan-1-one

C21H22N3O+ — CID 66963682

IUPAC(2S)-2-amino-1-[4-[2-(4-aminophenyl)ethenyl]-1-methylquinolin-1-ium-2-yl]propan-1-one
SMILESC[C@H](N)C(=O)c1cc(C=Cc2ccc(N)cc2)c2ccccc2[n+]1C
InChIInChI=1S/C21H21N3O/c1-14(22)21(25)20-13-16(10-7-15-8-11-17(23)12-9-15)18-5-3-4-6-19(18)24(20)2/h3-14,23H,22H2,1-2H3/p+1/t14-/m0/s1
InChIKeyRCHQQYNJOVAWFV-AWEZNQCLSA-O
MW332.43 g/mol
LogP2.95
Rot. Bonds4

About (2S)-2-amino-1-[4-[2-(4-aminophenyl)ethenyl]-1-methylquinolin-1-ium-2-yl]propan-1-one

(2S)-2-amino-1-[4-[2-(4-aminophenyl)ethenyl]-1-methylquinolin-1-ium-2-yl]propan-1-one (PubChem CID 66963682) has the molecular formula C21H22N3O+ and a molecular weight of 332.43 g/mol. Its IUPAC name is (2S)-2-amino-1-[4-[2-(4-aminophenyl)ethenyl]-1-methylquinolin-1-ium-2-yl]propan-1-one.

Molecular Properties

Compound Name(2S)-2-amino-1-[4-[2-(4-aminophenyl)ethenyl]-1-methylquinolin-1-ium-2-yl]propan-1-one
PubChem CID66963682
Molecular FormulaC21H22N3O+
Molecular Weight332.43 g/mol
Exact Mass332.18
IUPAC Name(2S)-2-amino-1-[4-[2-(4-aminophenyl)ethenyl]-1-methylquinolin-1-ium-2-yl]propan-1-one
SMILESC[C@H](N)C(=O)c1cc(C=Cc2ccc(N)cc2)c2ccccc2[n+]1C
InChIInChI=1S/C21H21N3O/c1-14(22)21(25)20-13-16(10-7-15-8-11-17(23)12-9-15)18-5-3-4-6-19(18)24(20)2/h3-14,23H,22H2,1-2H3/p+1/t14-/m0/s1
InChIKeyRCHQQYNJOVAWFV-AWEZNQCLSA-O
XLogP2.95
TPSA72.99 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.43
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-1-[4-[2-(4-aminophenyl)ethenyl]-1-methylquinolin-1-ium-2-yl]propan-1-one?
The IUPAC name of (2S)-2-amino-1-[4-[2-(4-aminophenyl)ethenyl]-1-methylquinolin-1-ium-2-yl]propan-1-one (CID 66963682) is (2S)-2-amino-1-[4-[2-(4-aminophenyl)ethenyl]-1-methylquinolin-1-ium-2-yl]propan-1-one.
What is the SMILES notation for (2S)-2-amino-1-[4-[2-(4-aminophenyl)ethenyl]-1-methylquinolin-1-ium-2-yl]propan-1-one?
The canonical SMILES for (2S)-2-amino-1-[4-[2-(4-aminophenyl)ethenyl]-1-methylquinolin-1-ium-2-yl]propan-1-one is C[C@H](N)C(=O)c1cc(C=Cc2ccc(N)cc2)c2ccccc2[n+]1C.
What is the InChIKey of (2S)-2-amino-1-[4-[2-(4-aminophenyl)ethenyl]-1-methylquinolin-1-ium-2-yl]propan-1-one?
The InChIKey is RCHQQYNJOVAWFV-AWEZNQCLSA-O. The full InChI is InChI=1S/C21H21N3O/c1-14(22)21(25)20-13-16(10-7-15-8-11-17(23)12-9-15)18-5-3-4-6-19(18)24(20)2/h3-14,23H,22H2,1-2H3/p+1/t14-/m0/s1.
What are the key properties of (2S)-2-amino-1-[4-[2-(4-aminophenyl)ethenyl]-1-methylquinolin-1-ium-2-yl]propan-1-one?
(2S)-2-amino-1-[4-[2-(4-aminophenyl)ethenyl]-1-methylquinolin-1-ium-2-yl]propan-1-one has a molecular weight of 332.43 g/mol, XLogP of 2.95, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-1-[4-[2-(4-aminophenyl)ethenyl]-1-methylquinolin-1-ium-2-yl]propan-1-one is sourced from PubChem (CID 66963682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).