2-(2-aminoethoxy)ethyl [4-[6-(4-chlorophenoxy)hexyl-(N'-cyanocarbamimidoyl)amino]pyridin-1-ium-1-yl]methyl carbonate

C25H34ClN6O5+ — CID 90839336

IUPAC2-(2-aminoethoxy)ethyl [4-[6-(4-chlorophenoxy)hexyl-(N'-cyanocarbamimidoyl)amino]pyridin-1-ium-1-yl]methyl carbonate
SMILESN#C/N=C(\N)N(CCCCCCOc1ccc(Cl)cc1)c1cc[n+](COC(=O)OCCOCCN)cc1
InChIInChI=1S/C25H34ClN6O5/c26-21-5-7-23(8-6-21)35-15-4-2-1-3-12-32(24(29)30-19-28)22-9-13-31(14-10-22)20-37-25(33)36-18-17-34-16-11-27/h5-10,13-14H,1-4,11-12,15-18,20,27H2,(H2,29,30)/q+1
InChIKeyPNWVXIXVSFBLAI-UHFFFAOYSA-N
MW534.04 g/mol
LogP2.96
Rot. Bonds16

About 2-(2-aminoethoxy)ethyl [4-[6-(4-chlorophenoxy)hexyl-(N'-cyanocarbamimidoyl)amino]pyridin-1-ium-1-yl]methyl carbonate

2-(2-aminoethoxy)ethyl [4-[6-(4-chlorophenoxy)hexyl-(N'-cyanocarbamimidoyl)amino]pyridin-1-ium-1-yl]methyl carbonate (PubChem CID 90839336) has the molecular formula C25H34ClN6O5+ and a molecular weight of 534.04 g/mol. Its IUPAC name is 2-(2-aminoethoxy)ethyl [4-[6-(4-chlorophenoxy)hexyl-(N'-cyanocarbamimidoyl)amino]pyridin-1-ium-1-yl]methyl carbonate.

Molecular Properties

Compound Name2-(2-aminoethoxy)ethyl [4-[6-(4-chlorophenoxy)hexyl-(N'-cyanocarbamimidoyl)amino]pyridin-1-ium-1-yl]methyl carbonate
PubChem CID90839336
Molecular FormulaC25H34ClN6O5+
Molecular Weight534.04 g/mol
Exact Mass533.23
IUPAC Name2-(2-aminoethoxy)ethyl [4-[6-(4-chlorophenoxy)hexyl-(N'-cyanocarbamimidoyl)amino]pyridin-1-ium-1-yl]methyl carbonate
SMILESN#C/N=C(\N)N(CCCCCCOc1ccc(Cl)cc1)c1cc[n+](COC(=O)OCCOCCN)cc1
InChIInChI=1S/C25H34ClN6O5/c26-21-5-7-23(8-6-21)35-15-4-2-1-3-12-32(24(29)30-19-28)22-9-13-31(14-10-22)20-37-25(33)36-18-17-34-16-11-27/h5-10,13-14H,1-4,11-12,15-18,20,27H2,(H2,29,30)/q+1
InChIKeyPNWVXIXVSFBLAI-UHFFFAOYSA-N
XLogP2.96
TPSA149.30 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.04
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2-aminoethoxy)ethyl [4-[6-(4-chlorophenoxy)hexyl-(N'-cyanocarbamimidoyl)amino]pyridin-1-ium-1-yl]methyl carbonate?
The IUPAC name of 2-(2-aminoethoxy)ethyl [4-[6-(4-chlorophenoxy)hexyl-(N'-cyanocarbamimidoyl)amino]pyridin-1-ium-1-yl]methyl carbonate (CID 90839336) is 2-(2-aminoethoxy)ethyl [4-[6-(4-chlorophenoxy)hexyl-(N'-cyanocarbamimidoyl)amino]pyridin-1-ium-1-yl]methyl carbonate.
What is the SMILES notation for 2-(2-aminoethoxy)ethyl [4-[6-(4-chlorophenoxy)hexyl-(N'-cyanocarbamimidoyl)amino]pyridin-1-ium-1-yl]methyl carbonate?
The canonical SMILES for 2-(2-aminoethoxy)ethyl [4-[6-(4-chlorophenoxy)hexyl-(N'-cyanocarbamimidoyl)amino]pyridin-1-ium-1-yl]methyl carbonate is N#C/N=C(\N)N(CCCCCCOc1ccc(Cl)cc1)c1cc[n+](COC(=O)OCCOCCN)cc1.
What is the InChIKey of 2-(2-aminoethoxy)ethyl [4-[6-(4-chlorophenoxy)hexyl-(N'-cyanocarbamimidoyl)amino]pyridin-1-ium-1-yl]methyl carbonate?
The InChIKey is PNWVXIXVSFBLAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34ClN6O5/c26-21-5-7-23(8-6-21)35-15-4-2-1-3-12-32(24(29)30-19-28)22-9-13-31(14-10-22)20-37-25(33)36-18-17-34-16-11-27/h5-10,13-14H,1-4,11-12,15-18,20,27H2,(H2,29,30)/q+1.
What are the key properties of 2-(2-aminoethoxy)ethyl [4-[6-(4-chlorophenoxy)hexyl-(N'-cyanocarbamimidoyl)amino]pyridin-1-ium-1-yl]methyl carbonate?
2-(2-aminoethoxy)ethyl [4-[6-(4-chlorophenoxy)hexyl-(N'-cyanocarbamimidoyl)amino]pyridin-1-ium-1-yl]methyl carbonate has a molecular weight of 534.04 g/mol, XLogP of 2.96, 16 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-aminoethoxy)ethyl [4-[6-(4-chlorophenoxy)hexyl-(N'-cyanocarbamimidoyl)amino]pyridin-1-ium-1-yl]methyl carbonate is sourced from PubChem (CID 90839336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).