(3S)-N-(2,6-dimethylphenyl)-3-pyridin-1-ium-1-ylbutanamide bromide

C17H21BrN2O — CID 155102869

IUPAC(3S)-N-(2,6-dimethylphenyl)-3-pyridin-1-ium-1-ylbutanamide bromide
SMILESCc1cccc(C)c1NC(=O)C[C@H](C)[n+]1ccccc1.[Br-]
InChIInChI=1S/C17H20N2O.BrH/c1-13-8-7-9-14(2)17(13)18-16(20)12-15(3)19-10-5-4-6-11-19;/h4-11,15H,12H2,1-3H3;1H/t15-;/m0./s1
InChIKeyHRCMYSSHCZNOGK-RSAXXLAASA-N
MW349.27 g/mol
LogP0.18
Rot. Bonds4

About (3S)-N-(2,6-dimethylphenyl)-3-pyridin-1-ium-1-ylbutanamide bromide

(3S)-N-(2,6-dimethylphenyl)-3-pyridin-1-ium-1-ylbutanamide bromide (PubChem CID 155102869) has the molecular formula C17H21BrN2O and a molecular weight of 349.27 g/mol. Its IUPAC name is (3S)-N-(2,6-dimethylphenyl)-3-pyridin-1-ium-1-ylbutanamide bromide.

Molecular Properties

Compound Name(3S)-N-(2,6-dimethylphenyl)-3-pyridin-1-ium-1-ylbutanamide bromide
PubChem CID155102869
Molecular FormulaC17H21BrN2O
Molecular Weight349.27 g/mol
Exact Mass348.08
IUPAC Name(3S)-N-(2,6-dimethylphenyl)-3-pyridin-1-ium-1-ylbutanamide bromide
SMILESCc1cccc(C)c1NC(=O)C[C@H](C)[n+]1ccccc1.[Br-]
InChIInChI=1S/C17H20N2O.BrH/c1-13-8-7-9-14(2)17(13)18-16(20)12-15(3)19-10-5-4-6-11-19;/h4-11,15H,12H2,1-3H3;1H/t15-;/m0./s1
InChIKeyHRCMYSSHCZNOGK-RSAXXLAASA-N
XLogP0.18
TPSA32.98 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.27
LogP ≤ 50.18
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

5-(2,6-dimethylanilino)-3-methyl-5-oxopentanoic acid
CID 62964697
N-(2,6-dimethylphenyl)-2-pyridin-1-ium-1-ylacetamide;hydrochloride
CID 126958731
(2R)-2-(dimethylamino)-4-(2,6-dimethylanilino)-4-oxobutanoic acid
CID 748979
(2R)-4-(2,6-dimethylanilino)-2-(2-methylpropylamino)-4-oxobutanoic acid
CID 40649608
2-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]propanoic acid
CID 43467206
N-(2-methyl-6-propan-2-ylphenyl)-3-phenylbutanamide
CID 4881413
4-(2,6-dimethylanilino)-2-(dimethylazaniumyl)-4-oxobutanoate
CID 4671023
2-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-3-methylbutanoic acid
CID 43468395
2-(butan-2-ylamino)-N-(2,6-dimethylphenyl)acetamide
CID 21430532
N-(2,6-dimethylphenyl)-3-(propan-2-ylamino)propanamide
CID 54924858
3-amino-N-[2-(2,6-dimethylanilino)-2-oxoethyl]butanamide;hydrochloride
CID 119684604
4-(2-methyl-6-propan-2-ylanilino)-4-oxobutanoic acid
CID 9154947

Frequently Asked Questions

What is the IUPAC name of (3S)-N-(2,6-dimethylphenyl)-3-pyridin-1-ium-1-ylbutanamide bromide?
The IUPAC name of (3S)-N-(2,6-dimethylphenyl)-3-pyridin-1-ium-1-ylbutanamide bromide (CID 155102869) is (3S)-N-(2,6-dimethylphenyl)-3-pyridin-1-ium-1-ylbutanamide bromide.
What is the SMILES notation for (3S)-N-(2,6-dimethylphenyl)-3-pyridin-1-ium-1-ylbutanamide bromide?
The canonical SMILES for (3S)-N-(2,6-dimethylphenyl)-3-pyridin-1-ium-1-ylbutanamide bromide is Cc1cccc(C)c1NC(=O)C[C@H](C)[n+]1ccccc1.[Br-].
What is the InChIKey of (3S)-N-(2,6-dimethylphenyl)-3-pyridin-1-ium-1-ylbutanamide bromide?
The InChIKey is HRCMYSSHCZNOGK-RSAXXLAASA-N. The full InChI is InChI=1S/C17H20N2O.BrH/c1-13-8-7-9-14(2)17(13)18-16(20)12-15(3)19-10-5-4-6-11-19;/h4-11,15H,12H2,1-3H3;1H/t15-;/m0./s1.
What are the key properties of (3S)-N-(2,6-dimethylphenyl)-3-pyridin-1-ium-1-ylbutanamide bromide?
(3S)-N-(2,6-dimethylphenyl)-3-pyridin-1-ium-1-ylbutanamide bromide has a molecular weight of 349.27 g/mol, XLogP of 0.18, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-(2,6-dimethylphenyl)-3-pyridin-1-ium-1-ylbutanamide bromide is sourced from PubChem (CID 155102869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).