[4-[[N'-[6-(4-chlorophenoxy)hexyl]-N-cyanocarbamimidoyl]amino]pyridin-1-ium-1-yl]methyl acetate chloride

C22H27Cl2N5O3 — CID 10116682

IUPAC[4-[[N'-[6-(4-chlorophenoxy)hexyl]-N-cyanocarbamimidoyl]amino]pyridin-1-ium-1-yl]methyl acetate chloride
SMILESCC(=O)OC[n+]1ccc(N/C(=N/CCCCCCOc2ccc(Cl)cc2)NC#N)cc1.[Cl-]
InChIInChI=1S/C22H26ClN5O3.ClH/c1-18(29)31-17-28-13-10-20(11-14-28)27-22(26-16-24)25-12-4-2-3-5-15-30-21-8-6-19(23)7-9-21;/h6-11,13-14H,2-5,12,15,17H2,1H3,(H,25,26);1H
InChIKeyKRHODWFHXFSZRV-UHFFFAOYSA-N
MW480.40 g/mol
LogP0.63
Rot. Bonds11

About [4-[[N'-[6-(4-chlorophenoxy)hexyl]-N-cyanocarbamimidoyl]amino]pyridin-1-ium-1-yl]methyl acetate chloride

[4-[[N'-[6-(4-chlorophenoxy)hexyl]-N-cyanocarbamimidoyl]amino]pyridin-1-ium-1-yl]methyl acetate chloride (PubChem CID 10116682) has the molecular formula C22H27Cl2N5O3 and a molecular weight of 480.40 g/mol. Its IUPAC name is [4-[[N'-[6-(4-chlorophenoxy)hexyl]-N-cyanocarbamimidoyl]amino]pyridin-1-ium-1-yl]methyl acetate chloride.

Molecular Properties

Compound Name[4-[[N'-[6-(4-chlorophenoxy)hexyl]-N-cyanocarbamimidoyl]amino]pyridin-1-ium-1-yl]methyl acetate chloride
PubChem CID10116682
Molecular FormulaC22H27Cl2N5O3
Molecular Weight480.40 g/mol
Exact Mass479.15
IUPAC Name[4-[[N'-[6-(4-chlorophenoxy)hexyl]-N-cyanocarbamimidoyl]amino]pyridin-1-ium-1-yl]methyl acetate chloride
SMILESCC(=O)OC[n+]1ccc(N/C(=N/CCCCCCOc2ccc(Cl)cc2)NC#N)cc1.[Cl-]
InChIInChI=1S/C22H26ClN5O3.ClH/c1-18(29)31-17-28-13-10-20(11-14-28)27-22(26-16-24)25-12-4-2-3-5-15-30-21-8-6-19(23)7-9-21;/h6-11,13-14H,2-5,12,15,17H2,1H3,(H,25,26);1H
InChIKeyKRHODWFHXFSZRV-UHFFFAOYSA-N
XLogP0.63
TPSA99.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.40
LogP ≤ 50.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze [4-[[N'-[6-(4-chlorophenoxy)hexyl]-N-cyanocarbamimidoyl]amino]pyridin-1-ium-1-yl]methyl acetate chloride with MolForge

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Related Compounds

4-O-tert-butyl 1-O-[[4-[[N'-[6-(4-chlorophenoxy)hexyl]-N-cyanocarbamimidoyl]amino]pyridin-1-ium-1-yl]methyl] butanedioate chloride
CID 10232265
4-O-tert-butyl 1-O-[[4-[[N'-[6-(4-chlorophenoxy)hexyl]-N-cyanocarbamimidoyl]amino]pyridin-1-ium-1-yl]methyl] butanedioate
CID 10232266
[4-[[N'-[6-(4-chlorophenoxy)hexyl]-N-cyanocarbamimidoyl]amino]pyridin-1-ium-1-yl]methyl N-(3-aminopropyl)carbamate
CID 10281587
2-(2-aminoethoxy)ethyl [4-[[N'-[6-(4-chlorophenoxy)hexyl]-N-cyanocarbamimidoyl]amino]pyridin-1-ium-1-yl]methyl carbonate;chloride;hydrochloride
CID 10371471
[4-[[N'-[6-(4-chlorophenoxy)hexyl]-N-cyanocarbamimidoyl]amino]pyridin-1-ium-1-yl]methyl piperidine-4-carboxylate chloride
CID 87794365
[4-[[N'-[6-(4-chlorophenoxy)hexyl]-N-cyanocarbamimidoyl]amino]pyridin-1-ium-1-yl]methyl 8-[(2-methylpropan-2-yl)oxycarbonylamino]octyl carbonate iodide
CID 10440362
[4-[[N'-[6-(4-chlorophenoxy)hexyl]-N-cyanocarbamimidoyl]amino]pyridin-1-ium-1-yl]methyl piperidin-3-ylmethyl carbonate;chloride;hydrochloride
CID 87794531
1-[1-(2-benzyl-3,6-dioxooxan-2-yl)pyridin-1-ium-4-yl]-2-[6-(4-chlorophenoxy)hexyl]-3-cyanoguanidine
CID 87420878
1-cyano-2-[12-[[(cyanoamino)-(pyridin-4-ylamino)methylidene]amino]dodecyl]-3-pyridin-4-ylguanidine
CID 46938208
2-[6-[4-chloro-2-(difluoromethoxy)phenoxy]hexyl]-1-cyano-3-pyridin-4-ylguanidine
CID 53344765
1-cyano-2-[5-(2-fluorophenoxy)pentyl]-3-pyridin-4-ylguanidine
CID 46937633
[4-[6-(4-chlorophenoxy)hexyl-(N'-cyanocarbamimidoyl)amino]pyridin-1-ium-1-yl]methyl (2R)-2-amino-3-methylbutanoate
CID 118221563

Frequently Asked Questions

What is the IUPAC name of [4-[[N'-[6-(4-chlorophenoxy)hexyl]-N-cyanocarbamimidoyl]amino]pyridin-1-ium-1-yl]methyl acetate chloride?
The IUPAC name of [4-[[N'-[6-(4-chlorophenoxy)hexyl]-N-cyanocarbamimidoyl]amino]pyridin-1-ium-1-yl]methyl acetate chloride (CID 10116682) is [4-[[N'-[6-(4-chlorophenoxy)hexyl]-N-cyanocarbamimidoyl]amino]pyridin-1-ium-1-yl]methyl acetate chloride.
What is the SMILES notation for [4-[[N'-[6-(4-chlorophenoxy)hexyl]-N-cyanocarbamimidoyl]amino]pyridin-1-ium-1-yl]methyl acetate chloride?
The canonical SMILES for [4-[[N'-[6-(4-chlorophenoxy)hexyl]-N-cyanocarbamimidoyl]amino]pyridin-1-ium-1-yl]methyl acetate chloride is CC(=O)OC[n+]1ccc(N/C(=N/CCCCCCOc2ccc(Cl)cc2)NC#N)cc1.[Cl-].
What is the InChIKey of [4-[[N'-[6-(4-chlorophenoxy)hexyl]-N-cyanocarbamimidoyl]amino]pyridin-1-ium-1-yl]methyl acetate chloride?
The InChIKey is KRHODWFHXFSZRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClN5O3.ClH/c1-18(29)31-17-28-13-10-20(11-14-28)27-22(26-16-24)25-12-4-2-3-5-15-30-21-8-6-19(23)7-9-21;/h6-11,13-14H,2-5,12,15,17H2,1H3,(H,25,26);1H.
What are the key properties of [4-[[N'-[6-(4-chlorophenoxy)hexyl]-N-cyanocarbamimidoyl]amino]pyridin-1-ium-1-yl]methyl acetate chloride?
[4-[[N'-[6-(4-chlorophenoxy)hexyl]-N-cyanocarbamimidoyl]amino]pyridin-1-ium-1-yl]methyl acetate chloride has a molecular weight of 480.40 g/mol, XLogP of 0.63, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[N'-[6-(4-chlorophenoxy)hexyl]-N-cyanocarbamimidoyl]amino]pyridin-1-ium-1-yl]methyl acetate chloride is sourced from PubChem (CID 10116682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).