[[4-[6-(4-chlorophenoxy)hexyl-(N'-cyanocarbamimidoyl)amino]pyridin-1-ium-1-yl]-[2-(2-methoxyethoxy)ethoxy]methyl] formate

C26H35ClN5O6+ — CID 118221534

IUPAC[[4-[6-(4-chlorophenoxy)hexyl-(N'-cyanocarbamimidoyl)amino]pyridin-1-ium-1-yl]-[2-(2-methoxyethoxy)ethoxy]methyl] formate
SMILESCOCCOCCOC(OC=O)[n+]1ccc(N(CCCCCCOc2ccc(Cl)cc2)/C(N)=N/C#N)cc1
InChIInChI=1S/C26H35ClN5O6/c1-34-16-17-35-18-19-37-26(38-21-33)31-13-10-23(11-14-31)32(25(29)30-20-28)12-4-2-3-5-15-36-24-8-6-22(27)7-9-24/h6-11,13-14,21,26H,2-5,12,15-19H2,1H3,(H2,29,30)/q+1
InChIKeyZTCZIMUPDAYDLG-UHFFFAOYSA-N
MW549.05 g/mol
LogP3.18
Rot. Bonds19

About [[4-[6-(4-chlorophenoxy)hexyl-(N'-cyanocarbamimidoyl)amino]pyridin-1-ium-1-yl]-[2-(2-methoxyethoxy)ethoxy]methyl] formate

[[4-[6-(4-chlorophenoxy)hexyl-(N'-cyanocarbamimidoyl)amino]pyridin-1-ium-1-yl]-[2-(2-methoxyethoxy)ethoxy]methyl] formate (PubChem CID 118221534) has the molecular formula C26H35ClN5O6+ and a molecular weight of 549.05 g/mol. Its IUPAC name is [[4-[6-(4-chlorophenoxy)hexyl-(N'-cyanocarbamimidoyl)amino]pyridin-1-ium-1-yl]-[2-(2-methoxyethoxy)ethoxy]methyl] formate.

Molecular Properties

Compound Name[[4-[6-(4-chlorophenoxy)hexyl-(N'-cyanocarbamimidoyl)amino]pyridin-1-ium-1-yl]-[2-(2-methoxyethoxy)ethoxy]methyl] formate
PubChem CID118221534
Molecular FormulaC26H35ClN5O6+
Molecular Weight549.05 g/mol
Exact Mass548.23
IUPAC Name[[4-[6-(4-chlorophenoxy)hexyl-(N'-cyanocarbamimidoyl)amino]pyridin-1-ium-1-yl]-[2-(2-methoxyethoxy)ethoxy]methyl] formate
SMILESCOCCOCCOC(OC=O)[n+]1ccc(N(CCCCCCOc2ccc(Cl)cc2)/C(N)=N/C#N)cc1
InChIInChI=1S/C26H35ClN5O6/c1-34-16-17-35-18-19-37-26(38-21-33)31-13-10-23(11-14-31)32(25(29)30-20-28)12-4-2-3-5-15-36-24-8-6-22(27)7-9-24/h6-11,13-14,21,26H,2-5,12,15-19H2,1H3,(H2,29,30)/q+1
InChIKeyZTCZIMUPDAYDLG-UHFFFAOYSA-N
XLogP3.18
TPSA132.51 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds19
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.05
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze [[4-[6-(4-chlorophenoxy)hexyl-(N'-cyanocarbamimidoyl)amino]pyridin-1-ium-1-yl]-[2-(2-methoxyethoxy)ethoxy]methyl] formate with MolForge

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Related Compounds

2-(2-aminoethoxy)ethyl [4-[6-(4-chlorophenoxy)hexyl-(N'-cyanocarbamimidoyl)amino]pyridin-1-ium-1-yl]methyl carbonate
CID 90839336
[4-[6-(4-chlorophenoxy)hexyl-(N'-cyanocarbamimidoyl)amino]pyridin-1-ium-1-yl]methyl (2R)-2-amino-3-methylbutanoate
CID 118221563
[[4-[6-(4-chlorophenoxy)hexyl-(N'-cyanocarbamimidoyl)amino]pyridin-1-ium-1-yl]-methoxy-piperidin-3-ylmethyl] formate chloride
CID 87794546
[4-[6-(4-chlorophenoxy)hexyl-(N'-cyanocarbamimidoyl)amino]pyridin-1-ium-1-yl]methyl 2-piperidin-4-yloxyethyl carbonate
CID 90768720
2-cyano-1-(5-phenoxypentyl)-1-pyridin-4-ylguanidine
CID 91051497
methyl 4-[3-(N-carbamoyl-4-chloroanilino)propoxy]benzoate
CID 14882890
1-[6-(4-chlorophenoxy)hexyl]-1-ethyl-2-pyridin-4-ylguanidine
CID 70297142
4-[5-(2-methoxyethoxy)pentoxy]aniline
CID 3026839
2-(4-chlorophenoxy)ethyl (2R)-2-(4-cyanophenoxy)propanoate
CID 7977951
5-[4-(4-chlorophenoxy)butoxy]pentan-1-amine
CID 82353611
[4-[N'-[6-(4-chlorophenoxy)hexyl]-N-cyanocarbamimidoyl]imino-1-pyridinyl]methyl 2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl carbonate
CID 73073124
5-formyloxypentyl 4-(4-methoxybutoxy)benzoate
CID 90194224

Frequently Asked Questions

What is the IUPAC name of [[4-[6-(4-chlorophenoxy)hexyl-(N'-cyanocarbamimidoyl)amino]pyridin-1-ium-1-yl]-[2-(2-methoxyethoxy)ethoxy]methyl] formate?
The IUPAC name of [[4-[6-(4-chlorophenoxy)hexyl-(N'-cyanocarbamimidoyl)amino]pyridin-1-ium-1-yl]-[2-(2-methoxyethoxy)ethoxy]methyl] formate (CID 118221534) is [[4-[6-(4-chlorophenoxy)hexyl-(N'-cyanocarbamimidoyl)amino]pyridin-1-ium-1-yl]-[2-(2-methoxyethoxy)ethoxy]methyl] formate.
What is the SMILES notation for [[4-[6-(4-chlorophenoxy)hexyl-(N'-cyanocarbamimidoyl)amino]pyridin-1-ium-1-yl]-[2-(2-methoxyethoxy)ethoxy]methyl] formate?
The canonical SMILES for [[4-[6-(4-chlorophenoxy)hexyl-(N'-cyanocarbamimidoyl)amino]pyridin-1-ium-1-yl]-[2-(2-methoxyethoxy)ethoxy]methyl] formate is COCCOCCOC(OC=O)[n+]1ccc(N(CCCCCCOc2ccc(Cl)cc2)/C(N)=N/C#N)cc1.
What is the InChIKey of [[4-[6-(4-chlorophenoxy)hexyl-(N'-cyanocarbamimidoyl)amino]pyridin-1-ium-1-yl]-[2-(2-methoxyethoxy)ethoxy]methyl] formate?
The InChIKey is ZTCZIMUPDAYDLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35ClN5O6/c1-34-16-17-35-18-19-37-26(38-21-33)31-13-10-23(11-14-31)32(25(29)30-20-28)12-4-2-3-5-15-36-24-8-6-22(27)7-9-24/h6-11,13-14,21,26H,2-5,12,15-19H2,1H3,(H2,29,30)/q+1.
What are the key properties of [[4-[6-(4-chlorophenoxy)hexyl-(N'-cyanocarbamimidoyl)amino]pyridin-1-ium-1-yl]-[2-(2-methoxyethoxy)ethoxy]methyl] formate?
[[4-[6-(4-chlorophenoxy)hexyl-(N'-cyanocarbamimidoyl)amino]pyridin-1-ium-1-yl]-[2-(2-methoxyethoxy)ethoxy]methyl] formate has a molecular weight of 549.05 g/mol, XLogP of 3.18, 19 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [[4-[6-(4-chlorophenoxy)hexyl-(N'-cyanocarbamimidoyl)amino]pyridin-1-ium-1-yl]-[2-(2-methoxyethoxy)ethoxy]methyl] formate is sourced from PubChem (CID 118221534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).