[(1E)-cyclononen-1-yl]methyl-dimethyl-[3-[[2-(N-methylanilino)-1,3-thiazole-4-carbonyl]amino]propyl]azanium bromide

C26H39BrN4OS — CID 10143432

IUPAC[(1E)-cyclononen-1-yl]methyl-dimethyl-[3-[[2-(N-methylanilino)-1,3-thiazole-4-carbonyl]amino]propyl]azanium bromide
SMILESCN(c1ccccc1)c1nc(C(=O)NCCC[N+](C)(C)C/C2=C/CCCCCCC2)cs1.[Br-]
InChIInChI=1S/C26H38N4OS.BrH/c1-29(23-16-11-8-12-17-23)26-28-24(21-32-26)25(31)27-18-13-19-30(2,3)20-22-14-9-6-4-5-7-10-15-22;/h8,11-12,14,16-17,21H,4-7,9-10,13,15,18-20H2,1-3H3;1H/b22-14+;
InChIKeyZFQWBAJZBLVRMP-CWUUNJJBSA-N
MW535.60 g/mol
LogP2.78
Rot. Bonds9

About [(1E)-cyclononen-1-yl]methyl-dimethyl-[3-[[2-(N-methylanilino)-1,3-thiazole-4-carbonyl]amino]propyl]azanium bromide

[(1E)-cyclononen-1-yl]methyl-dimethyl-[3-[[2-(N-methylanilino)-1,3-thiazole-4-carbonyl]amino]propyl]azanium bromide (PubChem CID 10143432) has the molecular formula C26H39BrN4OS and a molecular weight of 535.60 g/mol. Its IUPAC name is [(1E)-cyclononen-1-yl]methyl-dimethyl-[3-[[2-(N-methylanilino)-1,3-thiazole-4-carbonyl]amino]propyl]azanium bromide.

Molecular Properties

Compound Name[(1E)-cyclononen-1-yl]methyl-dimethyl-[3-[[2-(N-methylanilino)-1,3-thiazole-4-carbonyl]amino]propyl]azanium bromide
PubChem CID10143432
Molecular FormulaC26H39BrN4OS
Molecular Weight535.60 g/mol
Exact Mass534.20
IUPAC Name[(1E)-cyclononen-1-yl]methyl-dimethyl-[3-[[2-(N-methylanilino)-1,3-thiazole-4-carbonyl]amino]propyl]azanium bromide
SMILESCN(c1ccccc1)c1nc(C(=O)NCCC[N+](C)(C)C/C2=C/CCCCCCC2)cs1.[Br-]
InChIInChI=1S/C26H38N4OS.BrH/c1-29(23-16-11-8-12-17-23)26-28-24(21-32-26)25(31)27-18-13-19-30(2,3)20-22-14-9-6-4-5-7-10-15-22;/h8,11-12,14,16-17,21H,4-7,9-10,13,15,18-20H2,1-3H3;1H/b22-14+;
InChIKeyZFQWBAJZBLVRMP-CWUUNJJBSA-N
XLogP2.78
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.60
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze [(1E)-cyclononen-1-yl]methyl-dimethyl-[3-[[2-(N-methylanilino)-1,3-thiazole-4-carbonyl]amino]propyl]azanium bromide with MolForge

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Related Compounds

2-(N-methylanilino)-N-[[(3S)-piperidin-3-yl]methyl]-1,3-thiazole-4-carboxamide
CID 11290447
N-[[1-(cyclooctylmethyl)-1-methylpiperidin-1-ium-3-yl]methyl]-2-(N-methylanilino)-1,3-thiazole-4-carboxamide bromide
CID 10302740
2-(1-aminoethyl)-N-[2-(cyclohexen-1-yl)ethyl]-1,3-thiazole-4-carboxamide
CID 3432872
N-[2-(cyclohexen-1-yl)ethyl]-6-(N-ethylanilino)pyridazine-3-carboxamide
CID 109113669
N-[2-(cyclohexen-1-yl)ethyl]-2-thiophen-3-yl-1,3-thiazole-4-carboxamide
CID 46628227
2-(1-aminopentyl)-N-[2-(cyclohexen-1-yl)ethyl]-1,3-thiazole-4-carboxamide
CID 3835694
2-(aminomethyl)-N-[3-(N-ethylanilino)propyl]-1,3-thiazole-4-carboxamide
CID 119835722
4-N-[2-(cyclohexen-1-yl)ethyl]-2-N-[3-(dimethylamino)propyl]pyridine-2,4-dicarboxamide
CID 109081949
2-amino-N-[3-[cyclohexyl(methyl)amino]propyl]-1,3-thiazole-4-carboxamide
CID 62788783
2-N-[2-(cyclohexen-1-yl)ethyl]-6-N-phenylpyridine-2,6-dicarboxamide
CID 109095600
N-(3-cyclohexyloxypropyl)-2-phenyl-1,3-thiazole-4-carboxamide
CID 24516413
6-[2-(cyclohexen-1-yl)ethylamino]-N-methyl-N-phenylpyridazine-3-carboxamide
CID 109113556

Frequently Asked Questions

What is the IUPAC name of [(1E)-cyclononen-1-yl]methyl-dimethyl-[3-[[2-(N-methylanilino)-1,3-thiazole-4-carbonyl]amino]propyl]azanium bromide?
The IUPAC name of [(1E)-cyclononen-1-yl]methyl-dimethyl-[3-[[2-(N-methylanilino)-1,3-thiazole-4-carbonyl]amino]propyl]azanium bromide (CID 10143432) is [(1E)-cyclononen-1-yl]methyl-dimethyl-[3-[[2-(N-methylanilino)-1,3-thiazole-4-carbonyl]amino]propyl]azanium bromide.
What is the SMILES notation for [(1E)-cyclononen-1-yl]methyl-dimethyl-[3-[[2-(N-methylanilino)-1,3-thiazole-4-carbonyl]amino]propyl]azanium bromide?
The canonical SMILES for [(1E)-cyclononen-1-yl]methyl-dimethyl-[3-[[2-(N-methylanilino)-1,3-thiazole-4-carbonyl]amino]propyl]azanium bromide is CN(c1ccccc1)c1nc(C(=O)NCCC[N+](C)(C)C/C2=C/CCCCCCC2)cs1.[Br-].
What is the InChIKey of [(1E)-cyclononen-1-yl]methyl-dimethyl-[3-[[2-(N-methylanilino)-1,3-thiazole-4-carbonyl]amino]propyl]azanium bromide?
The InChIKey is ZFQWBAJZBLVRMP-CWUUNJJBSA-N. The full InChI is InChI=1S/C26H38N4OS.BrH/c1-29(23-16-11-8-12-17-23)26-28-24(21-32-26)25(31)27-18-13-19-30(2,3)20-22-14-9-6-4-5-7-10-15-22;/h8,11-12,14,16-17,21H,4-7,9-10,13,15,18-20H2,1-3H3;1H/b22-14+;.
What are the key properties of [(1E)-cyclononen-1-yl]methyl-dimethyl-[3-[[2-(N-methylanilino)-1,3-thiazole-4-carbonyl]amino]propyl]azanium bromide?
[(1E)-cyclononen-1-yl]methyl-dimethyl-[3-[[2-(N-methylanilino)-1,3-thiazole-4-carbonyl]amino]propyl]azanium bromide has a molecular weight of 535.60 g/mol, XLogP of 2.78, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1E)-cyclononen-1-yl]methyl-dimethyl-[3-[[2-(N-methylanilino)-1,3-thiazole-4-carbonyl]amino]propyl]azanium bromide is sourced from PubChem (CID 10143432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).