(2S)-2-amino-N-[4-[2-(1-methylquinolin-1-ium-4-yl)ethenyl]phenyl]propanamide

C21H22N3O+ — CID 66963673

IUPAC(2S)-2-amino-N-[4-[2-(1-methylquinolin-1-ium-4-yl)ethenyl]phenyl]propanamide
SMILESC[C@H](N)C(=O)Nc1ccc(C=Cc2cc[n+](C)c3ccccc23)cc1
InChIInChI=1S/C21H21N3O/c1-15(22)21(25)23-18-11-8-16(9-12-18)7-10-17-13-14-24(2)20-6-4-3-5-19(17)20/h3-15H,22H2,1-2H3/p+1/t15-/m0/s1
InChIKeyRQHWARCQYRGVON-HNNXBMFYSA-O
MW332.43 g/mol
LogP3.12
Rot. Bonds4

About (2S)-2-amino-N-[4-[2-(1-methylquinolin-1-ium-4-yl)ethenyl]phenyl]propanamide

(2S)-2-amino-N-[4-[2-(1-methylquinolin-1-ium-4-yl)ethenyl]phenyl]propanamide (PubChem CID 66963673) has the molecular formula C21H22N3O+ and a molecular weight of 332.43 g/mol. Its IUPAC name is (2S)-2-amino-N-[4-[2-(1-methylquinolin-1-ium-4-yl)ethenyl]phenyl]propanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[4-[2-(1-methylquinolin-1-ium-4-yl)ethenyl]phenyl]propanamide
PubChem CID66963673
Molecular FormulaC21H22N3O+
Molecular Weight332.43 g/mol
Exact Mass332.18
IUPAC Name(2S)-2-amino-N-[4-[2-(1-methylquinolin-1-ium-4-yl)ethenyl]phenyl]propanamide
SMILESC[C@H](N)C(=O)Nc1ccc(C=Cc2cc[n+](C)c3ccccc23)cc1
InChIInChI=1S/C21H21N3O/c1-15(22)21(25)23-18-11-8-16(9-12-18)7-10-17-13-14-24(2)20-6-4-3-5-19(17)20/h3-15H,22H2,1-2H3/p+1/t15-/m0/s1
InChIKeyRQHWARCQYRGVON-HNNXBMFYSA-O
XLogP3.12
TPSA59.00 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.43
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_A(39)', '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-N-[4-[2-(1-methylquinolin-1-ium-4-yl)ethenyl]phenyl]propanamide?
The IUPAC name of (2S)-2-amino-N-[4-[2-(1-methylquinolin-1-ium-4-yl)ethenyl]phenyl]propanamide (CID 66963673) is (2S)-2-amino-N-[4-[2-(1-methylquinolin-1-ium-4-yl)ethenyl]phenyl]propanamide.
What is the SMILES notation for (2S)-2-amino-N-[4-[2-(1-methylquinolin-1-ium-4-yl)ethenyl]phenyl]propanamide?
The canonical SMILES for (2S)-2-amino-N-[4-[2-(1-methylquinolin-1-ium-4-yl)ethenyl]phenyl]propanamide is C[C@H](N)C(=O)Nc1ccc(C=Cc2cc[n+](C)c3ccccc23)cc1.
What is the InChIKey of (2S)-2-amino-N-[4-[2-(1-methylquinolin-1-ium-4-yl)ethenyl]phenyl]propanamide?
The InChIKey is RQHWARCQYRGVON-HNNXBMFYSA-O. The full InChI is InChI=1S/C21H21N3O/c1-15(22)21(25)23-18-11-8-16(9-12-18)7-10-17-13-14-24(2)20-6-4-3-5-19(17)20/h3-15H,22H2,1-2H3/p+1/t15-/m0/s1.
What are the key properties of (2S)-2-amino-N-[4-[2-(1-methylquinolin-1-ium-4-yl)ethenyl]phenyl]propanamide?
(2S)-2-amino-N-[4-[2-(1-methylquinolin-1-ium-4-yl)ethenyl]phenyl]propanamide has a molecular weight of 332.43 g/mol, XLogP of 3.12, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[4-[2-(1-methylquinolin-1-ium-4-yl)ethenyl]phenyl]propanamide is sourced from PubChem (CID 66963673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).