1-cyclohexyl-N-methylethanamine;[3-[2-(hydroxyamino)oxyethylcarbamoyl]pyridin-1-ium-1-yl]methyl formate

C19H33N4O5+ — CID 177029687

IUPAC1-cyclohexyl-N-methylethanamine;[3-[2-(hydroxyamino)oxyethylcarbamoyl]pyridin-1-ium-1-yl]methyl formate
SMILESCNC(C)C1CCCCC1.O=COC[n+]1cccc(C(=O)NCCONO)c1
InChIInChI=1S/C10H13N3O5.C9H19N/c14-8-17-7-13-4-1-2-9(6-13)10(15)11-3-5-18-12-16;1-8(10-2)9-6-4-3-5-7-9/h1-2,4,6,8,12,16H,3,5,7H2;8-10H,3-7H2,1-2H3/p+1
InChIKeyBFSXYMHAKIUIJB-UHFFFAOYSA-O
MW397.50 g/mol
LogP0.92
Rot. Bonds10

About 1-cyclohexyl-N-methylethanamine;[3-[2-(hydroxyamino)oxyethylcarbamoyl]pyridin-1-ium-1-yl]methyl formate

1-cyclohexyl-N-methylethanamine;[3-[2-(hydroxyamino)oxyethylcarbamoyl]pyridin-1-ium-1-yl]methyl formate (PubChem CID 177029687) has the molecular formula C19H33N4O5+ and a molecular weight of 397.50 g/mol. Its IUPAC name is 1-cyclohexyl-N-methylethanamine;[3-[2-(hydroxyamino)oxyethylcarbamoyl]pyridin-1-ium-1-yl]methyl formate.

Molecular Properties

Compound Name1-cyclohexyl-N-methylethanamine;[3-[2-(hydroxyamino)oxyethylcarbamoyl]pyridin-1-ium-1-yl]methyl formate
PubChem CID177029687
Molecular FormulaC19H33N4O5+
Molecular Weight397.50 g/mol
Exact Mass397.24
IUPAC Name1-cyclohexyl-N-methylethanamine;[3-[2-(hydroxyamino)oxyethylcarbamoyl]pyridin-1-ium-1-yl]methyl formate
SMILESCNC(C)C1CCCCC1.O=COC[n+]1cccc(C(=O)NCCONO)c1
InChIInChI=1S/C10H13N3O5.C9H19N/c14-8-17-7-13-4-1-2-9(6-13)10(15)11-3-5-18-12-16;1-8(10-2)9-6-4-3-5-7-9/h1-2,4,6,8,12,16H,3,5,7H2;8-10H,3-7H2,1-2H3/p+1
InChIKeyBFSXYMHAKIUIJB-UHFFFAOYSA-O
XLogP0.92
TPSA112.80 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.50
LogP ≤ 50.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[[1-(1-cyclohexylethylcarbamoyloxymethyl)pyridin-1-ium-3-carbonyl]amino]ethoxy-hydroxy-oxoazanium
CID 123646907
[3-(2-nitrooxyethylcarbamoyl)pyridin-1-ium-1-yl]methyl N,N-di(propan-2-yl)carbamate
CID 88995804
[3-(2-nitrooxyethylcarbamoyl)pyridin-1-ium-1-yl]methyl piperidine-1-carboxylate
CID 66555302
4-(cycloheptylsulfamoyl)-N-(3-methylbutyl)benzamide
CID 109061209
2-[[(1S)-1-cyclohexylethyl]amino]-N-(2-methoxyethyl)propanamide
CID 81384699
3-N-cyclopentyl-1-N-[2-(4-methoxyphenoxy)ethyl]benzene-1,3-dicarboxamide
CID 109051864
3-N-[2-(cycloheptylamino)ethyl]-1-N-methylbenzene-1,3-dicarboxamide;hydrochloride
CID 119621482
3-N-[(2S)-2-cyclohexyl-2-hydroxyethyl]-1-N-methylbenzene-1,3-dicarboxamide
CID 97218721
2-[[1-(4-ethoxy-2,4-dioxobutyl)pyridin-1-ium-3-carbonyl]amino]ethyl benzoate chloride
CID 10274598
1-cyclohexyl-N-methylethanamine;hydrochloride
CID 102555174
1-cyclohexyl-N-methylethanamine;ethane
CID 143356514
N-[2-(cycloheptylsulfamoyl)ethyl]-3-methoxybenzamide
CID 7618048

Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-N-methylethanamine;[3-[2-(hydroxyamino)oxyethylcarbamoyl]pyridin-1-ium-1-yl]methyl formate?
The IUPAC name of 1-cyclohexyl-N-methylethanamine;[3-[2-(hydroxyamino)oxyethylcarbamoyl]pyridin-1-ium-1-yl]methyl formate (CID 177029687) is 1-cyclohexyl-N-methylethanamine;[3-[2-(hydroxyamino)oxyethylcarbamoyl]pyridin-1-ium-1-yl]methyl formate.
What is the SMILES notation for 1-cyclohexyl-N-methylethanamine;[3-[2-(hydroxyamino)oxyethylcarbamoyl]pyridin-1-ium-1-yl]methyl formate?
The canonical SMILES for 1-cyclohexyl-N-methylethanamine;[3-[2-(hydroxyamino)oxyethylcarbamoyl]pyridin-1-ium-1-yl]methyl formate is CNC(C)C1CCCCC1.O=COC[n+]1cccc(C(=O)NCCONO)c1.
What is the InChIKey of 1-cyclohexyl-N-methylethanamine;[3-[2-(hydroxyamino)oxyethylcarbamoyl]pyridin-1-ium-1-yl]methyl formate?
The InChIKey is BFSXYMHAKIUIJB-UHFFFAOYSA-O. The full InChI is InChI=1S/C10H13N3O5.C9H19N/c14-8-17-7-13-4-1-2-9(6-13)10(15)11-3-5-18-12-16;1-8(10-2)9-6-4-3-5-7-9/h1-2,4,6,8,12,16H,3,5,7H2;8-10H,3-7H2,1-2H3/p+1.
What are the key properties of 1-cyclohexyl-N-methylethanamine;[3-[2-(hydroxyamino)oxyethylcarbamoyl]pyridin-1-ium-1-yl]methyl formate?
1-cyclohexyl-N-methylethanamine;[3-[2-(hydroxyamino)oxyethylcarbamoyl]pyridin-1-ium-1-yl]methyl formate has a molecular weight of 397.50 g/mol, XLogP of 0.92, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-N-methylethanamine;[3-[2-(hydroxyamino)oxyethylcarbamoyl]pyridin-1-ium-1-yl]methyl formate is sourced from PubChem (CID 177029687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).