4-N,4-N-diethyl-1-N-methyl-1-N-[(1-methylquinolin-1-ium-4-yl)methylideneamino]benzene-1,4-diamine

C22H27N4+ — CID 66700835

IUPAC4-N,4-N-diethyl-1-N-methyl-1-N-[(1-methylquinolin-1-ium-4-yl)methylideneamino]benzene-1,4-diamine
SMILESCCN(CC)c1ccc(N(C)N=Cc2cc[n+](C)c3ccccc23)cc1
InChIInChI=1S/C22H27N4/c1-5-26(6-2)20-13-11-19(12-14-20)25(4)23-17-18-15-16-24(3)22-10-8-7-9-21(18)22/h7-17H,5-6H2,1-4H3/q+1
InChIKeyQGJGOZNGTKZYQY-UHFFFAOYSA-N
MW347.49 g/mol
LogP3.98
Rot. Bonds6

About 4-N,4-N-diethyl-1-N-methyl-1-N-[(1-methylquinolin-1-ium-4-yl)methylideneamino]benzene-1,4-diamine

4-N,4-N-diethyl-1-N-methyl-1-N-[(1-methylquinolin-1-ium-4-yl)methylideneamino]benzene-1,4-diamine (PubChem CID 66700835) has the molecular formula C22H27N4+ and a molecular weight of 347.49 g/mol. Its IUPAC name is 4-N,4-N-diethyl-1-N-methyl-1-N-[(1-methylquinolin-1-ium-4-yl)methylideneamino]benzene-1,4-diamine.

Molecular Properties

Compound Name4-N,4-N-diethyl-1-N-methyl-1-N-[(1-methylquinolin-1-ium-4-yl)methylideneamino]benzene-1,4-diamine
PubChem CID66700835
Molecular FormulaC22H27N4+
Molecular Weight347.49 g/mol
Exact Mass347.22
IUPAC Name4-N,4-N-diethyl-1-N-methyl-1-N-[(1-methylquinolin-1-ium-4-yl)methylideneamino]benzene-1,4-diamine
SMILESCCN(CC)c1ccc(N(C)N=Cc2cc[n+](C)c3ccccc23)cc1
InChIInChI=1S/C22H27N4/c1-5-26(6-2)20-13-11-19(12-14-20)25(4)23-17-18-15-16-24(3)22-10-8-7-9-21(18)22/h7-17H,5-6H2,1-4H3/q+1
InChIKeyQGJGOZNGTKZYQY-UHFFFAOYSA-N
XLogP3.98
TPSA22.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.49
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'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 4-N,4-N-diethyl-1-N-methyl-1-N-[(1-methylquinolin-1-ium-4-yl)methylideneamino]benzene-1,4-diamine?
The IUPAC name of 4-N,4-N-diethyl-1-N-methyl-1-N-[(1-methylquinolin-1-ium-4-yl)methylideneamino]benzene-1,4-diamine (CID 66700835) is 4-N,4-N-diethyl-1-N-methyl-1-N-[(1-methylquinolin-1-ium-4-yl)methylideneamino]benzene-1,4-diamine.
What is the SMILES notation for 4-N,4-N-diethyl-1-N-methyl-1-N-[(1-methylquinolin-1-ium-4-yl)methylideneamino]benzene-1,4-diamine?
The canonical SMILES for 4-N,4-N-diethyl-1-N-methyl-1-N-[(1-methylquinolin-1-ium-4-yl)methylideneamino]benzene-1,4-diamine is CCN(CC)c1ccc(N(C)N=Cc2cc[n+](C)c3ccccc23)cc1.
What is the InChIKey of 4-N,4-N-diethyl-1-N-methyl-1-N-[(1-methylquinolin-1-ium-4-yl)methylideneamino]benzene-1,4-diamine?
The InChIKey is QGJGOZNGTKZYQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N4/c1-5-26(6-2)20-13-11-19(12-14-20)25(4)23-17-18-15-16-24(3)22-10-8-7-9-21(18)22/h7-17H,5-6H2,1-4H3/q+1.
What are the key properties of 4-N,4-N-diethyl-1-N-methyl-1-N-[(1-methylquinolin-1-ium-4-yl)methylideneamino]benzene-1,4-diamine?
4-N,4-N-diethyl-1-N-methyl-1-N-[(1-methylquinolin-1-ium-4-yl)methylideneamino]benzene-1,4-diamine has a molecular weight of 347.49 g/mol, XLogP of 3.98, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N,4-N-diethyl-1-N-methyl-1-N-[(1-methylquinolin-1-ium-4-yl)methylideneamino]benzene-1,4-diamine is sourced from PubChem (CID 66700835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).