ethyl 6-[[1-[(6-ethoxycarbonyl-2-pyridinyl)methyl]-1,4,7-triazonan-1-ium-1-yl]methyl]pyridine-2-carboxylate

C24H34N5O4+ — CID 87767155

IUPACethyl 6-[[1-[(6-ethoxycarbonyl-2-pyridinyl)methyl]-1,4,7-triazonan-1-ium-1-yl]methyl]pyridine-2-carboxylate
SMILESCCOC(=O)c1cccc(C[N+]2(Cc3cccc(C(=O)OCC)n3)CCNCCNCC2)n1
InChIInChI=1S/C24H34N5O4/c1-3-32-23(30)21-9-5-7-19(27-21)17-29(15-13-25-11-12-26-14-16-29)18-20-8-6-10-22(28-20)24(31)33-4-2/h5-10,25-26H,3-4,11-18H2,1-2H3/q+1
InChIKeyBBMKCQCGCAFNLJ-UHFFFAOYSA-N
MW456.57 g/mol
LogP1.54
Rot. Bonds8

About ethyl 6-[[1-[(6-ethoxycarbonyl-2-pyridinyl)methyl]-1,4,7-triazonan-1-ium-1-yl]methyl]pyridine-2-carboxylate

ethyl 6-[[1-[(6-ethoxycarbonyl-2-pyridinyl)methyl]-1,4,7-triazonan-1-ium-1-yl]methyl]pyridine-2-carboxylate (PubChem CID 87767155) has the molecular formula C24H34N5O4+ and a molecular weight of 456.57 g/mol. Its IUPAC name is ethyl 6-[[1-[(6-ethoxycarbonyl-2-pyridinyl)methyl]-1,4,7-triazonan-1-ium-1-yl]methyl]pyridine-2-carboxylate.

Molecular Properties

Compound Nameethyl 6-[[1-[(6-ethoxycarbonyl-2-pyridinyl)methyl]-1,4,7-triazonan-1-ium-1-yl]methyl]pyridine-2-carboxylate
PubChem CID87767155
Molecular FormulaC24H34N5O4+
Molecular Weight456.57 g/mol
Exact Mass456.26
IUPAC Nameethyl 6-[[1-[(6-ethoxycarbonyl-2-pyridinyl)methyl]-1,4,7-triazonan-1-ium-1-yl]methyl]pyridine-2-carboxylate
SMILESCCOC(=O)c1cccc(C[N+]2(Cc3cccc(C(=O)OCC)n3)CCNCCNCC2)n1
InChIInChI=1S/C24H34N5O4/c1-3-32-23(30)21-9-5-7-19(27-21)17-29(15-13-25-11-12-26-14-16-29)18-20-8-6-10-22(28-20)24(31)33-4-2/h5-10,25-26H,3-4,11-18H2,1-2H3/q+1
InChIKeyBBMKCQCGCAFNLJ-UHFFFAOYSA-N
XLogP1.54
TPSA102.44 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.57
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze ethyl 6-[[1-[(6-ethoxycarbonyl-2-pyridinyl)methyl]-1,4,7-triazonan-1-ium-1-yl]methyl]pyridine-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-[[1-[(6-ethoxycarbonyl-2-pyridinyl)methyl]-1,4,7-triazonan-1-ium-1-yl]methyl]pyridine-2-carboxylate?
The IUPAC name of ethyl 6-[[1-[(6-ethoxycarbonyl-2-pyridinyl)methyl]-1,4,7-triazonan-1-ium-1-yl]methyl]pyridine-2-carboxylate (CID 87767155) is ethyl 6-[[1-[(6-ethoxycarbonyl-2-pyridinyl)methyl]-1,4,7-triazonan-1-ium-1-yl]methyl]pyridine-2-carboxylate.
What is the SMILES notation for ethyl 6-[[1-[(6-ethoxycarbonyl-2-pyridinyl)methyl]-1,4,7-triazonan-1-ium-1-yl]methyl]pyridine-2-carboxylate?
The canonical SMILES for ethyl 6-[[1-[(6-ethoxycarbonyl-2-pyridinyl)methyl]-1,4,7-triazonan-1-ium-1-yl]methyl]pyridine-2-carboxylate is CCOC(=O)c1cccc(C[N+]2(Cc3cccc(C(=O)OCC)n3)CCNCCNCC2)n1.
What is the InChIKey of ethyl 6-[[1-[(6-ethoxycarbonyl-2-pyridinyl)methyl]-1,4,7-triazonan-1-ium-1-yl]methyl]pyridine-2-carboxylate?
The InChIKey is BBMKCQCGCAFNLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N5O4/c1-3-32-23(30)21-9-5-7-19(27-21)17-29(15-13-25-11-12-26-14-16-29)18-20-8-6-10-22(28-20)24(31)33-4-2/h5-10,25-26H,3-4,11-18H2,1-2H3/q+1.
What are the key properties of ethyl 6-[[1-[(6-ethoxycarbonyl-2-pyridinyl)methyl]-1,4,7-triazonan-1-ium-1-yl]methyl]pyridine-2-carboxylate?
ethyl 6-[[1-[(6-ethoxycarbonyl-2-pyridinyl)methyl]-1,4,7-triazonan-1-ium-1-yl]methyl]pyridine-2-carboxylate has a molecular weight of 456.57 g/mol, XLogP of 1.54, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[[1-[(6-ethoxycarbonyl-2-pyridinyl)methyl]-1,4,7-triazonan-1-ium-1-yl]methyl]pyridine-2-carboxylate is sourced from PubChem (CID 87767155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).