N'-[4-[[4-[[amino(pyridin-2-yl)methylidene]amino]phenyl]methoxymethyl]phenyl]pyridine-2-carboximidamide;dihydrochloride

C26H26Cl2N6O — CID 71485165

IUPACN'-[4-[[4-[[amino(pyridin-2-yl)methylidene]amino]phenyl]methoxymethyl]phenyl]pyridine-2-carboximidamide;dihydrochloride
SMILESCl.Cl.N/C(=N\c1ccc(COCc2ccc(/N=C(\N)c3ccccn3)cc2)cc1)c1ccccn1
InChIInChI=1S/C26H24N6O.2ClH/c27-25(23-5-1-3-15-29-23)31-21-11-7-19(8-12-21)17-33-18-20-9-13-22(14-10-20)32-26(28)24-6-2-4-16-30-24;;/h1-16H,17-18H2,(H2,27,31)(H2,28,32);2*1H
InChIKeyNXEBOPBIRCWYCM-UHFFFAOYSA-N
MW509.44 g/mol
LogP5.11
Rot. Bonds8

About N'-[4-[[4-[[amino(pyridin-2-yl)methylidene]amino]phenyl]methoxymethyl]phenyl]pyridine-2-carboximidamide;dihydrochloride

N'-[4-[[4-[[amino(pyridin-2-yl)methylidene]amino]phenyl]methoxymethyl]phenyl]pyridine-2-carboximidamide;dihydrochloride (PubChem CID 71485165) has the molecular formula C26H26Cl2N6O and a molecular weight of 509.44 g/mol. Its IUPAC name is N'-[4-[[4-[[amino(pyridin-2-yl)methylidene]amino]phenyl]methoxymethyl]phenyl]pyridine-2-carboximidamide;dihydrochloride.

Molecular Properties

Compound NameN'-[4-[[4-[[amino(pyridin-2-yl)methylidene]amino]phenyl]methoxymethyl]phenyl]pyridine-2-carboximidamide;dihydrochloride
PubChem CID71485165
Molecular FormulaC26H26Cl2N6O
Molecular Weight509.44 g/mol
Exact Mass508.15
IUPAC NameN'-[4-[[4-[[amino(pyridin-2-yl)methylidene]amino]phenyl]methoxymethyl]phenyl]pyridine-2-carboximidamide;dihydrochloride
SMILESCl.Cl.N/C(=N\c1ccc(COCc2ccc(/N=C(\N)c3ccccn3)cc2)cc1)c1ccccn1
InChIInChI=1S/C26H24N6O.2ClH/c27-25(23-5-1-3-15-29-23)31-21-11-7-19(8-12-21)17-33-18-20-9-13-22(14-10-20)32-26(28)24-6-2-4-16-30-24;;/h1-16H,17-18H2,(H2,27,31)(H2,28,32);2*1H
InChIKeyNXEBOPBIRCWYCM-UHFFFAOYSA-N
XLogP5.11
TPSA111.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.44
LogP ≤ 55.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-[4-[[4-[[amino(pyridin-2-yl)methylidene]amino]phenyl]methoxymethyl]phenyl]pyridine-2-carboximidamide;dihydrochloride?
The IUPAC name of N'-[4-[[4-[[amino(pyridin-2-yl)methylidene]amino]phenyl]methoxymethyl]phenyl]pyridine-2-carboximidamide;dihydrochloride (CID 71485165) is N'-[4-[[4-[[amino(pyridin-2-yl)methylidene]amino]phenyl]methoxymethyl]phenyl]pyridine-2-carboximidamide;dihydrochloride.
What is the SMILES notation for N'-[4-[[4-[[amino(pyridin-2-yl)methylidene]amino]phenyl]methoxymethyl]phenyl]pyridine-2-carboximidamide;dihydrochloride?
The canonical SMILES for N'-[4-[[4-[[amino(pyridin-2-yl)methylidene]amino]phenyl]methoxymethyl]phenyl]pyridine-2-carboximidamide;dihydrochloride is Cl.Cl.N/C(=N\c1ccc(COCc2ccc(/N=C(\N)c3ccccn3)cc2)cc1)c1ccccn1.
What is the InChIKey of N'-[4-[[4-[[amino(pyridin-2-yl)methylidene]amino]phenyl]methoxymethyl]phenyl]pyridine-2-carboximidamide;dihydrochloride?
The InChIKey is NXEBOPBIRCWYCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N6O.2ClH/c27-25(23-5-1-3-15-29-23)31-21-11-7-19(8-12-21)17-33-18-20-9-13-22(14-10-20)32-26(28)24-6-2-4-16-30-24;;/h1-16H,17-18H2,(H2,27,31)(H2,28,32);2*1H.
What are the key properties of N'-[4-[[4-[[amino(pyridin-2-yl)methylidene]amino]phenyl]methoxymethyl]phenyl]pyridine-2-carboximidamide;dihydrochloride?
N'-[4-[[4-[[amino(pyridin-2-yl)methylidene]amino]phenyl]methoxymethyl]phenyl]pyridine-2-carboximidamide;dihydrochloride has a molecular weight of 509.44 g/mol, XLogP of 5.11, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[4-[[4-[[amino(pyridin-2-yl)methylidene]amino]phenyl]methoxymethyl]phenyl]pyridine-2-carboximidamide;dihydrochloride is sourced from PubChem (CID 71485165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).