(1-methylpyridin-1-ium-3-yl) N-methyl-N-[6-[methyl-(1-methylpyridin-1-ium-3-yl)oxycarbonylamino]hexyl]carbamate

C22H32N4O4+2 — CID 3116

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IUPAC(1-methylpyridin-1-ium-3-yl) N-methyl-N-[6-[methyl-(1-methylpyridin-1-ium-3-yl)oxycarbonylamino]hexyl]carbamate
SMILESCN(CCCCCCN(C)C(=O)Oc1ccc[n+](C)c1)C(=O)Oc1ccc[n+](C)c1
InChIInChI=1S/C22H32N4O4/c1-23-13-9-11-19(17-23)29-21(27)25(3)15-7-5-6-8-16-26(4)22(28)30-20-12-10-14-24(2)18-20/h9-14,17-18H,5-8,15-16H2,1-4H3/q+2
InChIKeyAHZBEVXBKNYXPU-UHFFFAOYSA-N
MW416.52 g/mol
LogP2.46
Rot. Bonds9

About (1-methylpyridin-1-ium-3-yl) N-methyl-N-[6-[methyl-(1-methylpyridin-1-ium-3-yl)oxycarbonylamino]hexyl]carbamate

(1-methylpyridin-1-ium-3-yl) N-methyl-N-[6-[methyl-(1-methylpyridin-1-ium-3-yl)oxycarbonylamino]hexyl]carbamate (PubChem CID 3116) has the molecular formula C22H32N4O4+2 and a molecular weight of 416.52 g/mol. Its IUPAC name is (1-methylpyridin-1-ium-3-yl) N-methyl-N-[6-[methyl-(1-methylpyridin-1-ium-3-yl)oxycarbonylamino]hexyl]carbamate.

Molecular Properties

Compound Name(1-methylpyridin-1-ium-3-yl) N-methyl-N-[6-[methyl-(1-methylpyridin-1-ium-3-yl)oxycarbonylamino]hexyl]carbamate
PubChem CID3116
Molecular FormulaC22H32N4O4+2
Molecular Weight416.52 g/mol
Exact Mass416.24
IUPAC Name(1-methylpyridin-1-ium-3-yl) N-methyl-N-[6-[methyl-(1-methylpyridin-1-ium-3-yl)oxycarbonylamino]hexyl]carbamate
SMILESCN(CCCCCCN(C)C(=O)Oc1ccc[n+](C)c1)C(=O)Oc1ccc[n+](C)c1
InChIInChI=1S/C22H32N4O4/c1-23-13-9-11-19(17-23)29-21(27)25(3)15-7-5-6-8-16-26(4)22(28)30-20-12-10-14-24(2)18-20/h9-14,17-18H,5-8,15-16H2,1-4H3/q+2
InChIKeyAHZBEVXBKNYXPU-UHFFFAOYSA-N
XLogP2.46
TPSA66.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.52
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1-methylpyridin-1-ium-3-yl) N-methyl-N-[6-[methyl-(1-methylpyridin-1-ium-3-yl)oxycarbonylamino]hexyl]carbamate with MolForge

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Related Compounds

Pyridostigmine Bromide
CID 7550
Pyridostigmine
CID 4991
Distigmine Bromide
CID 27522
Asp-8477
CID 15950844
Norpyridostigmine
CID 98821
3-Pyridyl ether
CID 598975
Benzpyrinium Bromide
CID 11481
3-Pyridyl N-phenylcarbamate
CID 252525
(1-methylpyridin-1-ium-3-yl) N-phenylcarbamate bromide
CID 49799303
3-Methoxy-5-(2-pyridin-4-ylethenyl)pyridine
CID 49830750
US11129827, Example 48
CID 135320782
Pyridostigmine chloride
CID 202190

Frequently Asked Questions

What is the IUPAC name of (1-methylpyridin-1-ium-3-yl) N-methyl-N-[6-[methyl-(1-methylpyridin-1-ium-3-yl)oxycarbonylamino]hexyl]carbamate?
The IUPAC name of (1-methylpyridin-1-ium-3-yl) N-methyl-N-[6-[methyl-(1-methylpyridin-1-ium-3-yl)oxycarbonylamino]hexyl]carbamate (CID 3116) is (1-methylpyridin-1-ium-3-yl) N-methyl-N-[6-[methyl-(1-methylpyridin-1-ium-3-yl)oxycarbonylamino]hexyl]carbamate.
What is the SMILES notation for (1-methylpyridin-1-ium-3-yl) N-methyl-N-[6-[methyl-(1-methylpyridin-1-ium-3-yl)oxycarbonylamino]hexyl]carbamate?
The canonical SMILES for (1-methylpyridin-1-ium-3-yl) N-methyl-N-[6-[methyl-(1-methylpyridin-1-ium-3-yl)oxycarbonylamino]hexyl]carbamate is CN(CCCCCCN(C)C(=O)Oc1ccc[n+](C)c1)C(=O)Oc1ccc[n+](C)c1.
What is the InChIKey of (1-methylpyridin-1-ium-3-yl) N-methyl-N-[6-[methyl-(1-methylpyridin-1-ium-3-yl)oxycarbonylamino]hexyl]carbamate?
The InChIKey is AHZBEVXBKNYXPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N4O4/c1-23-13-9-11-19(17-23)29-21(27)25(3)15-7-5-6-8-16-26(4)22(28)30-20-12-10-14-24(2)18-20/h9-14,17-18H,5-8,15-16H2,1-4H3/q+2.
What are the key properties of (1-methylpyridin-1-ium-3-yl) N-methyl-N-[6-[methyl-(1-methylpyridin-1-ium-3-yl)oxycarbonylamino]hexyl]carbamate?
(1-methylpyridin-1-ium-3-yl) N-methyl-N-[6-[methyl-(1-methylpyridin-1-ium-3-yl)oxycarbonylamino]hexyl]carbamate has a molecular weight of 416.52 g/mol, XLogP of 2.46, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylpyridin-1-ium-3-yl) N-methyl-N-[6-[methyl-(1-methylpyridin-1-ium-3-yl)oxycarbonylamino]hexyl]carbamate is sourced from PubChem (CID 3116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).