[7-[4-[ethyl(2-methoxyethyl)amino]-2-methylphenyl]imino-2-pyrazin-2-ylpyrazolo[5,1-c][1,2,4]triazol-4-ium-6-yl]-methanidylazanium

C21H26N9O+ — CID 91109323

IUPAC[7-[4-[ethyl(2-methoxyethyl)amino]-2-methylphenyl]imino-2-pyrazin-2-ylpyrazolo[5,1-c][1,2,4]triazol-4-ium-6-yl]-methanidylazanium
SMILES[CH2-][NH2+]C1=N[n+]2cn(-c3cnccn3)nc2/C1=N\c1ccc(N(CC)CCOC)cc1C
InChIInChI=1S/C21H26N9O/c1-5-28(10-11-31-4)16-6-7-17(15(2)12-16)25-19-20(22-3)26-30-14-29(27-21(19)30)18-13-23-8-9-24-18/h6-9,12-14H,3,5,10-11,22H2,1-2,4H3/q+1/b25-19-
InChIKeyUNUZFOTVHKVFPX-PLRJNAJWSA-N
MW420.50 g/mol
LogP0.38
Rot. Bonds7

About [7-[4-[ethyl(2-methoxyethyl)amino]-2-methylphenyl]imino-2-pyrazin-2-ylpyrazolo[5,1-c][1,2,4]triazol-4-ium-6-yl]-methanidylazanium

[7-[4-[ethyl(2-methoxyethyl)amino]-2-methylphenyl]imino-2-pyrazin-2-ylpyrazolo[5,1-c][1,2,4]triazol-4-ium-6-yl]-methanidylazanium (PubChem CID 91109323) has the molecular formula C21H26N9O+ and a molecular weight of 420.50 g/mol. Its IUPAC name is [7-[4-[ethyl(2-methoxyethyl)amino]-2-methylphenyl]imino-2-pyrazin-2-ylpyrazolo[5,1-c][1,2,4]triazol-4-ium-6-yl]-methanidylazanium.

Molecular Properties

Compound Name[7-[4-[ethyl(2-methoxyethyl)amino]-2-methylphenyl]imino-2-pyrazin-2-ylpyrazolo[5,1-c][1,2,4]triazol-4-ium-6-yl]-methanidylazanium
PubChem CID91109323
Molecular FormulaC21H26N9O+
Molecular Weight420.50 g/mol
Exact Mass420.23
IUPAC Name[7-[4-[ethyl(2-methoxyethyl)amino]-2-methylphenyl]imino-2-pyrazin-2-ylpyrazolo[5,1-c][1,2,4]triazol-4-ium-6-yl]-methanidylazanium
SMILES[CH2-][NH2+]C1=N[n+]2cn(-c3cnccn3)nc2/C1=N\c1ccc(N(CC)CCOC)cc1C
InChIInChI=1S/C21H26N9O/c1-5-28(10-11-31-4)16-6-7-17(15(2)12-16)25-19-20(22-3)26-30-14-29(27-21(19)30)18-13-23-8-9-24-18/h6-9,12-14H,3,5,10-11,22H2,1-2,4H3/q+1/b25-19-
InChIKeyUNUZFOTVHKVFPX-PLRJNAJWSA-N
XLogP0.38
TPSA101.28 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.50
LogP ≤ 50.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [7-[4-[ethyl(2-methoxyethyl)amino]-2-methylphenyl]imino-2-pyrazin-2-ylpyrazolo[5,1-c][1,2,4]triazol-4-ium-6-yl]-methanidylazanium?
The IUPAC name of [7-[4-[ethyl(2-methoxyethyl)amino]-2-methylphenyl]imino-2-pyrazin-2-ylpyrazolo[5,1-c][1,2,4]triazol-4-ium-6-yl]-methanidylazanium (CID 91109323) is [7-[4-[ethyl(2-methoxyethyl)amino]-2-methylphenyl]imino-2-pyrazin-2-ylpyrazolo[5,1-c][1,2,4]triazol-4-ium-6-yl]-methanidylazanium.
What is the SMILES notation for [7-[4-[ethyl(2-methoxyethyl)amino]-2-methylphenyl]imino-2-pyrazin-2-ylpyrazolo[5,1-c][1,2,4]triazol-4-ium-6-yl]-methanidylazanium?
The canonical SMILES for [7-[4-[ethyl(2-methoxyethyl)amino]-2-methylphenyl]imino-2-pyrazin-2-ylpyrazolo[5,1-c][1,2,4]triazol-4-ium-6-yl]-methanidylazanium is [CH2-][NH2+]C1=N[n+]2cn(-c3cnccn3)nc2/C1=N\c1ccc(N(CC)CCOC)cc1C.
What is the InChIKey of [7-[4-[ethyl(2-methoxyethyl)amino]-2-methylphenyl]imino-2-pyrazin-2-ylpyrazolo[5,1-c][1,2,4]triazol-4-ium-6-yl]-methanidylazanium?
The InChIKey is UNUZFOTVHKVFPX-PLRJNAJWSA-N. The full InChI is InChI=1S/C21H26N9O/c1-5-28(10-11-31-4)16-6-7-17(15(2)12-16)25-19-20(22-3)26-30-14-29(27-21(19)30)18-13-23-8-9-24-18/h6-9,12-14H,3,5,10-11,22H2,1-2,4H3/q+1/b25-19-.
What are the key properties of [7-[4-[ethyl(2-methoxyethyl)amino]-2-methylphenyl]imino-2-pyrazin-2-ylpyrazolo[5,1-c][1,2,4]triazol-4-ium-6-yl]-methanidylazanium?
[7-[4-[ethyl(2-methoxyethyl)amino]-2-methylphenyl]imino-2-pyrazin-2-ylpyrazolo[5,1-c][1,2,4]triazol-4-ium-6-yl]-methanidylazanium has a molecular weight of 420.50 g/mol, XLogP of 0.38, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [7-[4-[ethyl(2-methoxyethyl)amino]-2-methylphenyl]imino-2-pyrazin-2-ylpyrazolo[5,1-c][1,2,4]triazol-4-ium-6-yl]-methanidylazanium is sourced from PubChem (CID 91109323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).