(2S)-N-(4-bromophenyl)-2-(4-pentan-3-ylpyridin-1-ium-1-yl)propanamide

C19H24BrN2O+ — CID 8877925

IUPAC(2S)-N-(4-bromophenyl)-2-(4-pentan-3-ylpyridin-1-ium-1-yl)propanamide
SMILESCCC(CC)c1cc[n+]([C@@H](C)C(=O)Nc2ccc(Br)cc2)cc1
InChIInChI=1S/C19H23BrN2O/c1-4-15(5-2)16-10-12-22(13-11-16)14(3)19(23)21-18-8-6-17(20)7-9-18/h6-15H,4-5H2,1-3H3/p+1/t14-/m0/s1
InChIKeyNXSJHKIZMZAMJQ-AWEZNQCLSA-O
MW376.32 g/mol
LogP4.84
Rot. Bonds6

About (2S)-N-(4-bromophenyl)-2-(4-pentan-3-ylpyridin-1-ium-1-yl)propanamide

(2S)-N-(4-bromophenyl)-2-(4-pentan-3-ylpyridin-1-ium-1-yl)propanamide (PubChem CID 8877925) has the molecular formula C19H24BrN2O+ and a molecular weight of 376.32 g/mol. Its IUPAC name is (2S)-N-(4-bromophenyl)-2-(4-pentan-3-ylpyridin-1-ium-1-yl)propanamide.

Molecular Properties

Compound Name(2S)-N-(4-bromophenyl)-2-(4-pentan-3-ylpyridin-1-ium-1-yl)propanamide
PubChem CID8877925
Molecular FormulaC19H24BrN2O+
Molecular Weight376.32 g/mol
Exact Mass375.11
IUPAC Name(2S)-N-(4-bromophenyl)-2-(4-pentan-3-ylpyridin-1-ium-1-yl)propanamide
SMILESCCC(CC)c1cc[n+]([C@@H](C)C(=O)Nc2ccc(Br)cc2)cc1
InChIInChI=1S/C19H23BrN2O/c1-4-15(5-2)16-10-12-22(13-11-16)14(3)19(23)21-18-8-6-17(20)7-9-18/h6-15H,4-5H2,1-3H3/p+1/t14-/m0/s1
InChIKeyNXSJHKIZMZAMJQ-AWEZNQCLSA-O
XLogP4.84
TPSA32.98 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.32
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

(2S)-N-(4-fluorophenyl)-2-(4-pentan-3-ylpyridin-1-ium-1-yl)propanamide
CID 8878012
(2R)-2-(4-pentan-3-ylpyridin-1-ium-1-yl)-N-phenylpropanamide
CID 8877985
(2R)-2-(4-pentan-3-ylpyridin-1-ium-1-yl)-N-(4-piperidin-1-ylphenyl)propanamide
CID 8878010
(2R)-N-(4-methylphenyl)-2-(4-methylpyridin-1-ium-1-yl)propanamide
CID 8827101
2-bromo-N-(4-bromophenyl)butanamide
CID 25219718
(2S,3S)-2-amino-N-(4-bromophenyl)-3-methylpentanamide
CID 42313538
N-(4-bromophenyl)-2-(4-ethylanilino)propanamide
CID 46799470
(2R)-N-(4-bromophenyl)-2-(5-ethyl-2-methylpyridin-1-ium-1-yl)propanamide
CID 8861833
N-(4-bromophenyl)-2-(butan-2-ylamino)acetamide
CID 43179384
N-(4-bromophenyl)-2-cyanobutanamide
CID 55207882
(2R)-N-(2-methoxydibenzofuran-3-yl)-2-(4-pentan-3-ylpyridin-1-ium-1-yl)propanamide
CID 8877982
N-(3-bromophenyl)-2-(4-pentan-3-ylpyridin-1-ium-1-yl)acetamide chloride
CID 43001070

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(4-bromophenyl)-2-(4-pentan-3-ylpyridin-1-ium-1-yl)propanamide?
The IUPAC name of (2S)-N-(4-bromophenyl)-2-(4-pentan-3-ylpyridin-1-ium-1-yl)propanamide (CID 8877925) is (2S)-N-(4-bromophenyl)-2-(4-pentan-3-ylpyridin-1-ium-1-yl)propanamide.
What is the SMILES notation for (2S)-N-(4-bromophenyl)-2-(4-pentan-3-ylpyridin-1-ium-1-yl)propanamide?
The canonical SMILES for (2S)-N-(4-bromophenyl)-2-(4-pentan-3-ylpyridin-1-ium-1-yl)propanamide is CCC(CC)c1cc[n+]([C@@H](C)C(=O)Nc2ccc(Br)cc2)cc1.
What is the InChIKey of (2S)-N-(4-bromophenyl)-2-(4-pentan-3-ylpyridin-1-ium-1-yl)propanamide?
The InChIKey is NXSJHKIZMZAMJQ-AWEZNQCLSA-O. The full InChI is InChI=1S/C19H23BrN2O/c1-4-15(5-2)16-10-12-22(13-11-16)14(3)19(23)21-18-8-6-17(20)7-9-18/h6-15H,4-5H2,1-3H3/p+1/t14-/m0/s1.
What are the key properties of (2S)-N-(4-bromophenyl)-2-(4-pentan-3-ylpyridin-1-ium-1-yl)propanamide?
(2S)-N-(4-bromophenyl)-2-(4-pentan-3-ylpyridin-1-ium-1-yl)propanamide has a molecular weight of 376.32 g/mol, XLogP of 4.84, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(4-bromophenyl)-2-(4-pentan-3-ylpyridin-1-ium-1-yl)propanamide is sourced from PubChem (CID 8877925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).