benzyl-[3-[[1-benzyl-6-[(Z)-hydroxyiminomethyl]pyridin-1-ium-3-carbonyl]amino]propyl]-dimethylazanium

C26H32N4O2+2 — CID 135581307

IUPACbenzyl-[3-[[1-benzyl-6-[(Z)-hydroxyiminomethyl]pyridin-1-ium-3-carbonyl]amino]propyl]-dimethylazanium
SMILESC[N+](C)(CCCNC(=O)c1ccc(/C=N\O)[n+](Cc2ccccc2)c1)Cc1ccccc1
InChIInChI=1S/C26H30N4O2/c1-30(2,21-23-12-7-4-8-13-23)17-9-16-27-26(31)24-14-15-25(18-28-32)29(20-24)19-22-10-5-3-6-11-22/h3-8,10-15,18,20H,9,16-17,19,21H2,1-2H3/p+2
InChIKeyLPUDKTVHQLCPJS-UHFFFAOYSA-P
MW432.57 g/mol
LogP3.23
Rot. Bonds10

About benzyl-[3-[[1-benzyl-6-[(Z)-hydroxyiminomethyl]pyridin-1-ium-3-carbonyl]amino]propyl]-dimethylazanium

benzyl-[3-[[1-benzyl-6-[(Z)-hydroxyiminomethyl]pyridin-1-ium-3-carbonyl]amino]propyl]-dimethylazanium (PubChem CID 135581307) has the molecular formula C26H32N4O2+2 and a molecular weight of 432.57 g/mol. Its IUPAC name is benzyl-[3-[[1-benzyl-6-[(Z)-hydroxyiminomethyl]pyridin-1-ium-3-carbonyl]amino]propyl]-dimethylazanium.

Molecular Properties

Compound Namebenzyl-[3-[[1-benzyl-6-[(Z)-hydroxyiminomethyl]pyridin-1-ium-3-carbonyl]amino]propyl]-dimethylazanium
PubChem CID135581307
Molecular FormulaC26H32N4O2+2
Molecular Weight432.57 g/mol
Exact Mass432.25
IUPAC Namebenzyl-[3-[[1-benzyl-6-[(Z)-hydroxyiminomethyl]pyridin-1-ium-3-carbonyl]amino]propyl]-dimethylazanium
SMILESC[N+](C)(CCCNC(=O)c1ccc(/C=N\O)[n+](Cc2ccccc2)c1)Cc1ccccc1
InChIInChI=1S/C26H30N4O2/c1-30(2,21-23-12-7-4-8-13-23)17-9-16-27-26(31)24-14-15-25(18-28-32)29(20-24)19-22-10-5-3-6-11-22/h3-8,10-15,18,20H,9,16-17,19,21H2,1-2H3/p+2
InChIKeyLPUDKTVHQLCPJS-UHFFFAOYSA-P
XLogP3.23
TPSA65.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.57
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze benzyl-[3-[[1-benzyl-6-[(Z)-hydroxyiminomethyl]pyridin-1-ium-3-carbonyl]amino]propyl]-dimethylazanium with MolForge

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Related Compounds

benzyl-[3-[[6-[(E)-hydroxyiminomethyl]-1-methylpyridin-1-ium-3-carbonyl]amino]propyl]-dimethylazanium
CID 135495469
3-[[6-(hydroxyiminomethyl)-1-methylpyridin-1-ium-3-carbonyl]amino]propyl-trimethylazanium
CID 135416210
1-benzyl-6-(hydroxyiminomethyl)pyridin-1-ium-3-carboxamide
CID 135525824
2-[[6-[(E)-hydroxyiminomethyl]-1-methylpyridin-1-ium-3-carbonyl]amino]ethyl-trimethylazanium
CID 135648159
benzyl-dimethyl-[4-[[4-(5-phenylpentoxy)benzoyl]amino]butyl]azanium
CID 139793402
benzyl-dimethyl-[3-(nonadecanoylamino)propyl]azanium
CID 101212819
3-benzamidopropyl-[(3,4-dichlorophenyl)methyl]-dimethylazanium
CID 87782672
benzyl-dimethyl-[2-[[6-[(E)-oxidoiminomethyl]pyridine-3-carbonyl]amino]ethyl]azanium
CID 131666000
benzyl-[2-[[(2E)-2-hydroxyiminoacetyl]amino]ethyl]-dimethylazanium iodide
CID 17190134
N-[2-[[6-[(Z)-hydroxyiminomethyl]-1-methylpyridin-1-ium-3-carbonyl]amino]ethyl]-1H-indole-2-carboxamide
CID 135840112
benzyl-dimethyl-[3-(sulfinoamino)propyl]azanium
CID 143087544
(4-ethylphenyl)methyl-dimethyl-[3-[[4-[5-(trimethylazaniumyl)pentanoyl]benzoyl]amino]propyl]azanium
CID 158146250

Frequently Asked Questions

What is the IUPAC name of benzyl-[3-[[1-benzyl-6-[(Z)-hydroxyiminomethyl]pyridin-1-ium-3-carbonyl]amino]propyl]-dimethylazanium?
The IUPAC name of benzyl-[3-[[1-benzyl-6-[(Z)-hydroxyiminomethyl]pyridin-1-ium-3-carbonyl]amino]propyl]-dimethylazanium (CID 135581307) is benzyl-[3-[[1-benzyl-6-[(Z)-hydroxyiminomethyl]pyridin-1-ium-3-carbonyl]amino]propyl]-dimethylazanium.
What is the SMILES notation for benzyl-[3-[[1-benzyl-6-[(Z)-hydroxyiminomethyl]pyridin-1-ium-3-carbonyl]amino]propyl]-dimethylazanium?
The canonical SMILES for benzyl-[3-[[1-benzyl-6-[(Z)-hydroxyiminomethyl]pyridin-1-ium-3-carbonyl]amino]propyl]-dimethylazanium is C[N+](C)(CCCNC(=O)c1ccc(/C=N\O)[n+](Cc2ccccc2)c1)Cc1ccccc1.
What is the InChIKey of benzyl-[3-[[1-benzyl-6-[(Z)-hydroxyiminomethyl]pyridin-1-ium-3-carbonyl]amino]propyl]-dimethylazanium?
The InChIKey is LPUDKTVHQLCPJS-UHFFFAOYSA-P. The full InChI is InChI=1S/C26H30N4O2/c1-30(2,21-23-12-7-4-8-13-23)17-9-16-27-26(31)24-14-15-25(18-28-32)29(20-24)19-22-10-5-3-6-11-22/h3-8,10-15,18,20H,9,16-17,19,21H2,1-2H3/p+2.
What are the key properties of benzyl-[3-[[1-benzyl-6-[(Z)-hydroxyiminomethyl]pyridin-1-ium-3-carbonyl]amino]propyl]-dimethylazanium?
benzyl-[3-[[1-benzyl-6-[(Z)-hydroxyiminomethyl]pyridin-1-ium-3-carbonyl]amino]propyl]-dimethylazanium has a molecular weight of 432.57 g/mol, XLogP of 3.23, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl-[3-[[1-benzyl-6-[(Z)-hydroxyiminomethyl]pyridin-1-ium-3-carbonyl]amino]propyl]-dimethylazanium is sourced from PubChem (CID 135581307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).