2-[3-[5-amino-1-[(1-methylpyridin-1-ium-3-yl)methyl]pyrazol-4-yl]imino-4,6-diiminocyclohexen-1-yl]oxyethanol

C18H22N7O2+ — CID 137138731

IUPAC2-[3-[5-amino-1-[(1-methylpyridin-1-ium-3-yl)methyl]pyrazol-4-yl]imino-4,6-diiminocyclohexen-1-yl]oxyethanol
SMILES[H]/N=C1\CC(=N\[H])/C(=N/c2cnn(Cc3ccc[n+](C)c3)c2N)C=C1OCCO
InChIInChI=1S/C18H22N7O2/c1-24-4-2-3-12(10-24)11-25-18(21)16(9-22-25)23-15-8-17(27-6-5-26)14(20)7-13(15)19/h2-4,8-10,19-20,26H,5-7,11,21H2,1H3/q+1/b19-13+,20-14+,23-15+
InChIKeyCVCHMIOWTAMVBJ-YNRRYCPISA-N
MW368.42 g/mol
LogP0.75
Rot. Bonds6

About 2-[3-[5-amino-1-[(1-methylpyridin-1-ium-3-yl)methyl]pyrazol-4-yl]imino-4,6-diiminocyclohexen-1-yl]oxyethanol

2-[3-[5-amino-1-[(1-methylpyridin-1-ium-3-yl)methyl]pyrazol-4-yl]imino-4,6-diiminocyclohexen-1-yl]oxyethanol (PubChem CID 137138731) has the molecular formula C18H22N7O2+ and a molecular weight of 368.42 g/mol. Its IUPAC name is 2-[3-[5-amino-1-[(1-methylpyridin-1-ium-3-yl)methyl]pyrazol-4-yl]imino-4,6-diiminocyclohexen-1-yl]oxyethanol.

Molecular Properties

Compound Name2-[3-[5-amino-1-[(1-methylpyridin-1-ium-3-yl)methyl]pyrazol-4-yl]imino-4,6-diiminocyclohexen-1-yl]oxyethanol
PubChem CID137138731
Molecular FormulaC18H22N7O2+
Molecular Weight368.42 g/mol
Exact Mass368.18
IUPAC Name2-[3-[5-amino-1-[(1-methylpyridin-1-ium-3-yl)methyl]pyrazol-4-yl]imino-4,6-diiminocyclohexen-1-yl]oxyethanol
SMILES[H]/N=C1\CC(=N\[H])/C(=N/c2cnn(Cc3ccc[n+](C)c3)c2N)C=C1OCCO
InChIInChI=1S/C18H22N7O2/c1-24-4-2-3-12(10-24)11-25-18(21)16(9-22-25)23-15-8-17(27-6-5-26)14(20)7-13(15)19/h2-4,8-10,19-20,26H,5-7,11,21H2,1H3/q+1/b19-13+,20-14+,23-15+
InChIKeyCVCHMIOWTAMVBJ-YNRRYCPISA-N
XLogP0.75
TPSA137.24 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.42
LogP ≤ 50.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

2-[5-Amino-4-[(1-methylpyridin-1-ium-3-yl)methylideneamino]pyrazol-1-yl]ethanol
CID 58810837
2-[5-Amino-4-[(2-methyl-3-phenylindolizin-4-ium-1-ylidene)amino]pyrazol-1-yl]ethanol
CID 58971074
2-[5-Amino-4-[(2-ethyl-1-phenylindolizin-4-ium-3-ylidene)amino]pyrazol-1-yl]ethanol bromide
CID 67031457
2-[5-Amino-4-[(2-ethyl-1-phenylindolizin-4-ium-3-ylidene)amino]pyrazol-1-yl]ethanol
CID 67031458
2-[5-Amino-4-[(2-tert-butyl-1-methylindolizin-4-ium-3-ylidene)amino]pyrazol-1-yl]ethanol
CID 67031502
2-[5-Amino-4-[(2-ethyl-1-methylindolizin-4-ium-3-ylidene)amino]pyrazol-1-yl]ethanol bromide
CID 67031536
2-[5-Amino-4-[(2-ethyl-1-methylindolizin-4-ium-3-ylidene)amino]pyrazol-1-yl]ethanol
CID 67031537
2-[5-Amino-4-[(2-phenylindolizin-4-ium-3-ylidene)amino]pyrazol-1-yl]ethanol bromide
CID 67031555
2-[5-Amino-4-[(2-phenylindolizin-4-ium-3-ylidene)amino]pyrazol-1-yl]ethanol
CID 67031556
2-[5-amino-4-[[2-tert-butyl-3-(3H-indolizin-4-ium-1-yl)cyclohexa-2,4-dien-1-ylidene]amino]pyrazol-1-yl]ethanol bromide
CID 67031583
2-[5-Amino-4-[(1-methyl-2-phenylindolizin-4-ium-3-ylidene)amino]pyrazol-1-yl]ethanol
CID 67031589
2-[5-Amino-4-[(1-methyl-2-phenylindolizin-4-ium-3-ylidene)amino]pyrazol-1-yl]ethanol bromide
CID 67031609

Frequently Asked Questions

What is the IUPAC name of 2-[3-[5-amino-1-[(1-methylpyridin-1-ium-3-yl)methyl]pyrazol-4-yl]imino-4,6-diiminocyclohexen-1-yl]oxyethanol?
The IUPAC name of 2-[3-[5-amino-1-[(1-methylpyridin-1-ium-3-yl)methyl]pyrazol-4-yl]imino-4,6-diiminocyclohexen-1-yl]oxyethanol (CID 137138731) is 2-[3-[5-amino-1-[(1-methylpyridin-1-ium-3-yl)methyl]pyrazol-4-yl]imino-4,6-diiminocyclohexen-1-yl]oxyethanol.
What is the SMILES notation for 2-[3-[5-amino-1-[(1-methylpyridin-1-ium-3-yl)methyl]pyrazol-4-yl]imino-4,6-diiminocyclohexen-1-yl]oxyethanol?
The canonical SMILES for 2-[3-[5-amino-1-[(1-methylpyridin-1-ium-3-yl)methyl]pyrazol-4-yl]imino-4,6-diiminocyclohexen-1-yl]oxyethanol is [H]/N=C1\CC(=N\[H])/C(=N/c2cnn(Cc3ccc[n+](C)c3)c2N)C=C1OCCO.
What is the InChIKey of 2-[3-[5-amino-1-[(1-methylpyridin-1-ium-3-yl)methyl]pyrazol-4-yl]imino-4,6-diiminocyclohexen-1-yl]oxyethanol?
The InChIKey is CVCHMIOWTAMVBJ-YNRRYCPISA-N. The full InChI is InChI=1S/C18H22N7O2/c1-24-4-2-3-12(10-24)11-25-18(21)16(9-22-25)23-15-8-17(27-6-5-26)14(20)7-13(15)19/h2-4,8-10,19-20,26H,5-7,11,21H2,1H3/q+1/b19-13+,20-14+,23-15+.
What are the key properties of 2-[3-[5-amino-1-[(1-methylpyridin-1-ium-3-yl)methyl]pyrazol-4-yl]imino-4,6-diiminocyclohexen-1-yl]oxyethanol?
2-[3-[5-amino-1-[(1-methylpyridin-1-ium-3-yl)methyl]pyrazol-4-yl]imino-4,6-diiminocyclohexen-1-yl]oxyethanol has a molecular weight of 368.42 g/mol, XLogP of 0.75, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[5-amino-1-[(1-methylpyridin-1-ium-3-yl)methyl]pyrazol-4-yl]imino-4,6-diiminocyclohexen-1-yl]oxyethanol is sourced from PubChem (CID 137138731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).