N-[(E)-[4-(1H-imidazol-3-ium-3-yl)-3-methylphenyl]methylideneamino]-6,7-dimethoxyquinolin-4-amine

C22H22N5O2+ — CID 172537213

IUPACN-[(E)-[4-(1H-imidazol-3-ium-3-yl)-3-methylphenyl]methylideneamino]-6,7-dimethoxyquinolin-4-amine
SMILESCOc1cc2nccc(N/N=C/c3ccc(-[n+]4cc[nH]c4)c(C)c3)c2cc1OC
InChIInChI=1S/C22H21N5O2/c1-15-10-16(4-5-20(15)27-9-8-23-14-27)13-25-26-18-6-7-24-19-12-22(29-3)21(28-2)11-17(18)19/h4-14H,1-3H3,(H,24,26)/p+1/b25-13+
InChIKeyCTQQXHOEUSICIN-DHRITJCHSA-O
MW388.45 g/mol
LogP3.61
Rot. Bonds6

About N-[(E)-[4-(1H-imidazol-3-ium-3-yl)-3-methylphenyl]methylideneamino]-6,7-dimethoxyquinolin-4-amine

N-[(E)-[4-(1H-imidazol-3-ium-3-yl)-3-methylphenyl]methylideneamino]-6,7-dimethoxyquinolin-4-amine (PubChem CID 172537213) has the molecular formula C22H22N5O2+ and a molecular weight of 388.45 g/mol. Its IUPAC name is N-[(E)-[4-(1H-imidazol-3-ium-3-yl)-3-methylphenyl]methylideneamino]-6,7-dimethoxyquinolin-4-amine.

Molecular Properties

Compound NameN-[(E)-[4-(1H-imidazol-3-ium-3-yl)-3-methylphenyl]methylideneamino]-6,7-dimethoxyquinolin-4-amine
PubChem CID172537213
Molecular FormulaC22H22N5O2+
Molecular Weight388.45 g/mol
Exact Mass388.18
IUPAC NameN-[(E)-[4-(1H-imidazol-3-ium-3-yl)-3-methylphenyl]methylideneamino]-6,7-dimethoxyquinolin-4-amine
SMILESCOc1cc2nccc(N/N=C/c3ccc(-[n+]4cc[nH]c4)c(C)c3)c2cc1OC
InChIInChI=1S/C22H21N5O2/c1-15-10-16(4-5-20(15)27-9-8-23-14-27)13-25-26-18-6-7-24-19-12-22(29-3)21(28-2)11-17(18)19/h4-14H,1-3H3,(H,24,26)/p+1/b25-13+
InChIKeyCTQQXHOEUSICIN-DHRITJCHSA-O
XLogP3.61
TPSA75.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.45
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(E)-[4-(1H-imidazol-3-ium-3-yl)-3-methylphenyl]methylideneamino]-6,7-dimethoxyquinolin-4-amine?
The IUPAC name of N-[(E)-[4-(1H-imidazol-3-ium-3-yl)-3-methylphenyl]methylideneamino]-6,7-dimethoxyquinolin-4-amine (CID 172537213) is N-[(E)-[4-(1H-imidazol-3-ium-3-yl)-3-methylphenyl]methylideneamino]-6,7-dimethoxyquinolin-4-amine.
What is the SMILES notation for N-[(E)-[4-(1H-imidazol-3-ium-3-yl)-3-methylphenyl]methylideneamino]-6,7-dimethoxyquinolin-4-amine?
The canonical SMILES for N-[(E)-[4-(1H-imidazol-3-ium-3-yl)-3-methylphenyl]methylideneamino]-6,7-dimethoxyquinolin-4-amine is COc1cc2nccc(N/N=C/c3ccc(-[n+]4cc[nH]c4)c(C)c3)c2cc1OC.
What is the InChIKey of N-[(E)-[4-(1H-imidazol-3-ium-3-yl)-3-methylphenyl]methylideneamino]-6,7-dimethoxyquinolin-4-amine?
The InChIKey is CTQQXHOEUSICIN-DHRITJCHSA-O. The full InChI is InChI=1S/C22H21N5O2/c1-15-10-16(4-5-20(15)27-9-8-23-14-27)13-25-26-18-6-7-24-19-12-22(29-3)21(28-2)11-17(18)19/h4-14H,1-3H3,(H,24,26)/p+1/b25-13+.
What are the key properties of N-[(E)-[4-(1H-imidazol-3-ium-3-yl)-3-methylphenyl]methylideneamino]-6,7-dimethoxyquinolin-4-amine?
N-[(E)-[4-(1H-imidazol-3-ium-3-yl)-3-methylphenyl]methylideneamino]-6,7-dimethoxyquinolin-4-amine has a molecular weight of 388.45 g/mol, XLogP of 3.61, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[4-(1H-imidazol-3-ium-3-yl)-3-methylphenyl]methylideneamino]-6,7-dimethoxyquinolin-4-amine is sourced from PubChem (CID 172537213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).