N-methyl-N-[1-(1-methylquinolin-1-ium-4-yl)ethylideneamino]-4-pyrrolidin-1-ylaniline

C23H27N4+ — CID 76699698

IUPACN-methyl-N-[1-(1-methylquinolin-1-ium-4-yl)ethylideneamino]-4-pyrrolidin-1-ylaniline
SMILESCC(=NN(C)c1ccc(N2CCCC2)cc1)c1cc[n+](C)c2ccccc12
InChIInChI=1S/C23H27N4/c1-18(21-14-17-25(2)23-9-5-4-8-22(21)23)24-26(3)19-10-12-20(13-11-19)27-15-6-7-16-27/h4-5,8-14,17H,6-7,15-16H2,1-3H3/q+1
InChIKeySKRQRHHJQYATQW-UHFFFAOYSA-N
MW359.50 g/mol
LogP4.12
Rot. Bonds4

About N-methyl-N-[1-(1-methylquinolin-1-ium-4-yl)ethylideneamino]-4-pyrrolidin-1-ylaniline

N-methyl-N-[1-(1-methylquinolin-1-ium-4-yl)ethylideneamino]-4-pyrrolidin-1-ylaniline (PubChem CID 76699698) has the molecular formula C23H27N4+ and a molecular weight of 359.50 g/mol. Its IUPAC name is N-methyl-N-[1-(1-methylquinolin-1-ium-4-yl)ethylideneamino]-4-pyrrolidin-1-ylaniline.

Molecular Properties

Compound NameN-methyl-N-[1-(1-methylquinolin-1-ium-4-yl)ethylideneamino]-4-pyrrolidin-1-ylaniline
PubChem CID76699698
Molecular FormulaC23H27N4+
Molecular Weight359.50 g/mol
Exact Mass359.22
IUPAC NameN-methyl-N-[1-(1-methylquinolin-1-ium-4-yl)ethylideneamino]-4-pyrrolidin-1-ylaniline
SMILESCC(=NN(C)c1ccc(N2CCCC2)cc1)c1cc[n+](C)c2ccccc12
InChIInChI=1S/C23H27N4/c1-18(21-14-17-25(2)23-9-5-4-8-22(21)23)24-26(3)19-10-12-20(13-11-19)27-15-6-7-16-27/h4-5,8-14,17H,6-7,15-16H2,1-3H3/q+1
InChIKeySKRQRHHJQYATQW-UHFFFAOYSA-N
XLogP4.12
TPSA22.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.50
LogP ≤ 54.12
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

N-methyl-N-[1-(1-methylquinolin-1-ium-4-yl)ethylideneamino]-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-amine
CID 76699744
N-methyl-N-[1-(1-methylquinolin-1-ium-4-yl)ethylideneamino]-4-pyrrolidin-1-ylnaphthalen-1-amine
CID 76699855
N-methyl-N-[(1-methylquinolin-1-ium-4-yl)methylideneamino]-4-pyrrolidin-1-ylaniline
CID 76699816
N-methyl-N-[1-(1-methylpyridin-1-ium-2-yl)ethylideneamino]-4-pyrrolidin-1-ylnaphthalen-1-amine
CID 76699858
N-methyl-N-[1-(1-methylpyridin-1-ium-2-yl)ethylideneamino]-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-amine
CID 76699887
N-methyl-N-[1-(1-methylpyridin-1-ium-4-yl)ethylideneamino]aniline
CID 71404149
N-methyl-4-piperidin-1-yl-N-[(sulfanylidene-λ4-sulfanylidene)amino]aniline
CID 118396854
N-(2-chloroethyl)-N-methyl-4-pyrrolidin-1-ylaniline
CID 82117163
N,N-dimethyl-4-[1-(4-piperidin-1-ylphenyl)ethenyl]aniline
CID 19868016
[(4-amino-3-methyl-9,10-dioxoanthracen-1-yl)amino]methyl-[[4-[(Z)-N-(N,4-dimethylanilino)-C-methylcarbonimidoyl]quinolin-1-ium-1-yl]methyl]-dimethylazanium
CID 91505753
3-benzyl-1-methyl-1-(4-pyrrolidin-1-ylphenyl)urea
CID 110752184
2-(N-methyl-4-pyrrolidin-1-ylanilino)ethanol
CID 82114402

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[1-(1-methylquinolin-1-ium-4-yl)ethylideneamino]-4-pyrrolidin-1-ylaniline?
The IUPAC name of N-methyl-N-[1-(1-methylquinolin-1-ium-4-yl)ethylideneamino]-4-pyrrolidin-1-ylaniline (CID 76699698) is N-methyl-N-[1-(1-methylquinolin-1-ium-4-yl)ethylideneamino]-4-pyrrolidin-1-ylaniline.
What is the SMILES notation for N-methyl-N-[1-(1-methylquinolin-1-ium-4-yl)ethylideneamino]-4-pyrrolidin-1-ylaniline?
The canonical SMILES for N-methyl-N-[1-(1-methylquinolin-1-ium-4-yl)ethylideneamino]-4-pyrrolidin-1-ylaniline is CC(=NN(C)c1ccc(N2CCCC2)cc1)c1cc[n+](C)c2ccccc12.
What is the InChIKey of N-methyl-N-[1-(1-methylquinolin-1-ium-4-yl)ethylideneamino]-4-pyrrolidin-1-ylaniline?
The InChIKey is SKRQRHHJQYATQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N4/c1-18(21-14-17-25(2)23-9-5-4-8-22(21)23)24-26(3)19-10-12-20(13-11-19)27-15-6-7-16-27/h4-5,8-14,17H,6-7,15-16H2,1-3H3/q+1.
What are the key properties of N-methyl-N-[1-(1-methylquinolin-1-ium-4-yl)ethylideneamino]-4-pyrrolidin-1-ylaniline?
N-methyl-N-[1-(1-methylquinolin-1-ium-4-yl)ethylideneamino]-4-pyrrolidin-1-ylaniline has a molecular weight of 359.50 g/mol, XLogP of 4.12, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[1-(1-methylquinolin-1-ium-4-yl)ethylideneamino]-4-pyrrolidin-1-ylaniline is sourced from PubChem (CID 76699698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).