4-N,4-N-diethyl-1-N-methyl-1-N-[1-(1-methylquinolin-1-ium-2-yl)ethylideneamino]benzene-1,4-diamine

C23H29N4+ — CID 76699788

IUPAC4-N,4-N-diethyl-1-N-methyl-1-N-[1-(1-methylquinolin-1-ium-2-yl)ethylideneamino]benzene-1,4-diamine
SMILESCCN(CC)c1ccc(N(C)N=C(C)c2ccc3ccccc3[n+]2C)cc1
InChIInChI=1S/C23H29N4/c1-6-27(7-2)21-15-13-20(14-16-21)26(5)24-18(3)22-17-12-19-10-8-9-11-23(19)25(22)4/h8-17H,6-7H2,1-5H3/q+1
InChIKeyKNVUEUSGOPNBPR-UHFFFAOYSA-N
MW361.51 g/mol
LogP4.37
Rot. Bonds6

About 4-N,4-N-diethyl-1-N-methyl-1-N-[1-(1-methylquinolin-1-ium-2-yl)ethylideneamino]benzene-1,4-diamine

4-N,4-N-diethyl-1-N-methyl-1-N-[1-(1-methylquinolin-1-ium-2-yl)ethylideneamino]benzene-1,4-diamine (PubChem CID 76699788) has the molecular formula C23H29N4+ and a molecular weight of 361.51 g/mol. Its IUPAC name is 4-N,4-N-diethyl-1-N-methyl-1-N-[1-(1-methylquinolin-1-ium-2-yl)ethylideneamino]benzene-1,4-diamine.

Molecular Properties

Compound Name4-N,4-N-diethyl-1-N-methyl-1-N-[1-(1-methylquinolin-1-ium-2-yl)ethylideneamino]benzene-1,4-diamine
PubChem CID76699788
Molecular FormulaC23H29N4+
Molecular Weight361.51 g/mol
Exact Mass361.24
IUPAC Name4-N,4-N-diethyl-1-N-methyl-1-N-[1-(1-methylquinolin-1-ium-2-yl)ethylideneamino]benzene-1,4-diamine
SMILESCCN(CC)c1ccc(N(C)N=C(C)c2ccc3ccccc3[n+]2C)cc1
InChIInChI=1S/C23H29N4/c1-6-27(7-2)21-15-13-20(14-16-21)26(5)24-18(3)22-17-12-19-10-8-9-11-23(19)25(22)4/h8-17H,6-7H2,1-5H3/q+1
InChIKeyKNVUEUSGOPNBPR-UHFFFAOYSA-N
XLogP4.37
TPSA22.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.51
LogP ≤ 54.37
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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Related Compounds

4-N,4-N-diethyl-1-N-methyl-1-N-[(1-methylquinolin-1-ium-4-yl)methylideneamino]benzene-1,4-diamine
CID 66700835
methyl 2-[[4-(diethylamino)phenyl]-methylhydrazinylidene]-2-(1-methylquinolin-1-ium-4-yl)acetate
CID 76699865
N,N-diethyl-1-methylquinolin-1-ium-7-amine
CID 11551873
N-methyl-N-[1-(1-methylpyridin-1-ium-4-yl)ethylideneamino]aniline
CID 71404149
ethyl 1-methylquinolin-1-ium-2-carboxylate bromide
CID 44887632
4-N,4-N-diethyl-1-N-[(E)-ethylideneamino]-1-N-methylbenzene-1,4-diamine
CID 143569035
N-[(E)-1-[4-(diethylamino)phenyl]ethylideneamino]-4-ethyl-N-(4-ethylphenyl)aniline
CID 59476621
N,N-diethyl-4-[[methyl(phenyl)hydrazinylidene]methyl]aniline
CID 54333940
1-N,1-N,4-N,4-N-tetraethylbenzene-1,4-diamine
CID 14438301
N-methyl-N-[1-(1-methylquinolin-1-ium-4-yl)ethylideneamino]-4-pyrrolidin-1-ylaniline
CID 76699698
N,N-diethylpyren-2-amine
CID 122393290
N,N-diethylaniline
CID 7061

Frequently Asked Questions

What is the IUPAC name of 4-N,4-N-diethyl-1-N-methyl-1-N-[1-(1-methylquinolin-1-ium-2-yl)ethylideneamino]benzene-1,4-diamine?
The IUPAC name of 4-N,4-N-diethyl-1-N-methyl-1-N-[1-(1-methylquinolin-1-ium-2-yl)ethylideneamino]benzene-1,4-diamine (CID 76699788) is 4-N,4-N-diethyl-1-N-methyl-1-N-[1-(1-methylquinolin-1-ium-2-yl)ethylideneamino]benzene-1,4-diamine.
What is the SMILES notation for 4-N,4-N-diethyl-1-N-methyl-1-N-[1-(1-methylquinolin-1-ium-2-yl)ethylideneamino]benzene-1,4-diamine?
The canonical SMILES for 4-N,4-N-diethyl-1-N-methyl-1-N-[1-(1-methylquinolin-1-ium-2-yl)ethylideneamino]benzene-1,4-diamine is CCN(CC)c1ccc(N(C)N=C(C)c2ccc3ccccc3[n+]2C)cc1.
What is the InChIKey of 4-N,4-N-diethyl-1-N-methyl-1-N-[1-(1-methylquinolin-1-ium-2-yl)ethylideneamino]benzene-1,4-diamine?
The InChIKey is KNVUEUSGOPNBPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N4/c1-6-27(7-2)21-15-13-20(14-16-21)26(5)24-18(3)22-17-12-19-10-8-9-11-23(19)25(22)4/h8-17H,6-7H2,1-5H3/q+1.
What are the key properties of 4-N,4-N-diethyl-1-N-methyl-1-N-[1-(1-methylquinolin-1-ium-2-yl)ethylideneamino]benzene-1,4-diamine?
4-N,4-N-diethyl-1-N-methyl-1-N-[1-(1-methylquinolin-1-ium-2-yl)ethylideneamino]benzene-1,4-diamine has a molecular weight of 361.51 g/mol, XLogP of 4.37, 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-(1-methylquinolin-1-ium-2-yl)ethylideneamino]benzene-1,4-diamine is sourced from PubChem (CID 76699788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).