2-[[3-[[4-amino-3-(2-hydroxyethoxy)-6-iminocyclohexa-2,4-dien-1-ylidene]amino]pyrazolo[1,5-a]pyridin-2-yl]amino]ethyl-trimethylazanium

C20H28N7O2+ — CID 57467851

IUPAC2-[[3-[[4-amino-3-(2-hydroxyethoxy)-6-iminocyclohexa-2,4-dien-1-ylidene]amino]pyrazolo[1,5-a]pyridin-2-yl]amino]ethyl-trimethylazanium
SMILES[H]/N=C1\C=C(N)C(OCCO)=C\C1=N/c1c(NCC[N+](C)(C)C)nn2ccccc12
InChIInChI=1S/C20H28N7O2/c1-27(2,3)9-7-23-20-19(17-6-4-5-8-26(17)25-20)24-16-13-18(29-11-10-28)15(22)12-14(16)21/h4-6,8,12-13,21,28H,7,9-11,22H2,1-3H3,(H,23,25)/q+1/b21-14+,24-16+
InChIKeyAIAMBSAODCOYPG-NKDGQCDOSA-N
MW398.49 g/mol
LogP1.29
Rot. Bonds8

About 2-[[3-[[4-amino-3-(2-hydroxyethoxy)-6-iminocyclohexa-2,4-dien-1-ylidene]amino]pyrazolo[1,5-a]pyridin-2-yl]amino]ethyl-trimethylazanium

2-[[3-[[4-amino-3-(2-hydroxyethoxy)-6-iminocyclohexa-2,4-dien-1-ylidene]amino]pyrazolo[1,5-a]pyridin-2-yl]amino]ethyl-trimethylazanium (PubChem CID 57467851) has the molecular formula C20H28N7O2+ and a molecular weight of 398.49 g/mol. Its IUPAC name is 2-[[3-[[4-amino-3-(2-hydroxyethoxy)-6-iminocyclohexa-2,4-dien-1-ylidene]amino]pyrazolo[1,5-a]pyridin-2-yl]amino]ethyl-trimethylazanium.

Molecular Properties

Compound Name2-[[3-[[4-amino-3-(2-hydroxyethoxy)-6-iminocyclohexa-2,4-dien-1-ylidene]amino]pyrazolo[1,5-a]pyridin-2-yl]amino]ethyl-trimethylazanium
PubChem CID57467851
Molecular FormulaC20H28N7O2+
Molecular Weight398.49 g/mol
Exact Mass398.23
IUPAC Name2-[[3-[[4-amino-3-(2-hydroxyethoxy)-6-iminocyclohexa-2,4-dien-1-ylidene]amino]pyrazolo[1,5-a]pyridin-2-yl]amino]ethyl-trimethylazanium
SMILES[H]/N=C1\C=C(N)C(OCCO)=C\C1=N/c1c(NCC[N+](C)(C)C)nn2ccccc12
InChIInChI=1S/C20H28N7O2/c1-27(2,3)9-7-23-20-19(17-6-4-5-8-26(17)25-20)24-16-13-18(29-11-10-28)15(22)12-14(16)21/h4-6,8,12-13,21,28H,7,9-11,22H2,1-3H3,(H,23,25)/q+1/b21-14+,24-16+
InChIKeyAIAMBSAODCOYPG-NKDGQCDOSA-N
XLogP1.29
TPSA121.02 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.49
LogP ≤ 51.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'chinone_2', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-[[4-amino-3-(2-hydroxyethoxy)-6-iminocyclohexa-2,4-dien-1-ylidene]amino]pyrazolo[1,5-a]pyridin-2-yl]amino]ethyl-trimethylazanium?
The IUPAC name of 2-[[3-[[4-amino-3-(2-hydroxyethoxy)-6-iminocyclohexa-2,4-dien-1-ylidene]amino]pyrazolo[1,5-a]pyridin-2-yl]amino]ethyl-trimethylazanium (CID 57467851) is 2-[[3-[[4-amino-3-(2-hydroxyethoxy)-6-iminocyclohexa-2,4-dien-1-ylidene]amino]pyrazolo[1,5-a]pyridin-2-yl]amino]ethyl-trimethylazanium.
What is the SMILES notation for 2-[[3-[[4-amino-3-(2-hydroxyethoxy)-6-iminocyclohexa-2,4-dien-1-ylidene]amino]pyrazolo[1,5-a]pyridin-2-yl]amino]ethyl-trimethylazanium?
The canonical SMILES for 2-[[3-[[4-amino-3-(2-hydroxyethoxy)-6-iminocyclohexa-2,4-dien-1-ylidene]amino]pyrazolo[1,5-a]pyridin-2-yl]amino]ethyl-trimethylazanium is [H]/N=C1\C=C(N)C(OCCO)=C\C1=N/c1c(NCC[N+](C)(C)C)nn2ccccc12.
What is the InChIKey of 2-[[3-[[4-amino-3-(2-hydroxyethoxy)-6-iminocyclohexa-2,4-dien-1-ylidene]amino]pyrazolo[1,5-a]pyridin-2-yl]amino]ethyl-trimethylazanium?
The InChIKey is AIAMBSAODCOYPG-NKDGQCDOSA-N. The full InChI is InChI=1S/C20H28N7O2/c1-27(2,3)9-7-23-20-19(17-6-4-5-8-26(17)25-20)24-16-13-18(29-11-10-28)15(22)12-14(16)21/h4-6,8,12-13,21,28H,7,9-11,22H2,1-3H3,(H,23,25)/q+1/b21-14+,24-16+.
What are the key properties of 2-[[3-[[4-amino-3-(2-hydroxyethoxy)-6-iminocyclohexa-2,4-dien-1-ylidene]amino]pyrazolo[1,5-a]pyridin-2-yl]amino]ethyl-trimethylazanium?
2-[[3-[[4-amino-3-(2-hydroxyethoxy)-6-iminocyclohexa-2,4-dien-1-ylidene]amino]pyrazolo[1,5-a]pyridin-2-yl]amino]ethyl-trimethylazanium has a molecular weight of 398.49 g/mol, XLogP of 1.29, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[[4-amino-3-(2-hydroxyethoxy)-6-iminocyclohexa-2,4-dien-1-ylidene]amino]pyrazolo[1,5-a]pyridin-2-yl]amino]ethyl-trimethylazanium is sourced from PubChem (CID 57467851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).