2-ethyl-1,3-dimethylquinolin-1-ium-4-amine iodide

C13H17IN2 — CID 44655304

IUPAC2-ethyl-1,3-dimethylquinolin-1-ium-4-amine iodide
SMILESCCc1c(C)c(N)c2ccccc2[n+]1C.[I-]
InChIInChI=1S/C13H16N2.HI/c1-4-11-9(2)13(14)10-7-5-6-8-12(10)15(11)3;/h5-8,14H,4H2,1-3H3;1H
InChIKeyQLBHRFZAHMGRHU-UHFFFAOYSA-N
MW328.20 g/mol
LogP-0.88
Rot. Bonds1

About 2-ethyl-1,3-dimethylquinolin-1-ium-4-amine iodide

2-ethyl-1,3-dimethylquinolin-1-ium-4-amine iodide (PubChem CID 44655304) has the molecular formula C13H17IN2 and a molecular weight of 328.20 g/mol. Its IUPAC name is 2-ethyl-1,3-dimethylquinolin-1-ium-4-amine iodide.

Molecular Properties

Compound Name2-ethyl-1,3-dimethylquinolin-1-ium-4-amine iodide
PubChem CID44655304
Molecular FormulaC13H17IN2
Molecular Weight328.20 g/mol
Exact Mass328.04
IUPAC Name2-ethyl-1,3-dimethylquinolin-1-ium-4-amine iodide
SMILESCCc1c(C)c(N)c2ccccc2[n+]1C.[I-]
InChIInChI=1S/C13H16N2.HI/c1-4-11-9(2)13(14)10-7-5-6-8-12(10)15(11)3;/h5-8,14H,4H2,1-3H3;1H
InChIKeyQLBHRFZAHMGRHU-UHFFFAOYSA-N
XLogP-0.88
TPSA29.90 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.20
LogP ≤ 5-0.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

10-ethyl-9-methylacridin-10-ium iodide
CID 172827370
5-methyl-10H-indolo[3,2-b]quinolin-5-ium-11-amine
CID 67597321
5,11-dimethyl-10H-indolo[3,2-b]quinolin-5-ium iodide
CID 71681954
6-benzyl-5-methylphenanthridin-5-ium chloride
CID 24841138
2,3-diethyl-1,4-dimethylnaphthalene
CID 59270753
1,3,4-trimethylnaphthalen-2-amine
CID 68501802
1-ethyl-3-methylisoindol-2-amine
CID 134511004
3-ethyl-2,4-dimethylbenzo[g]quinoxalin-4-ium
CID 158717948
9-[2-(4-ethylphenyl)ethynyl]-10-methylacridin-10-ium
CID 164610701
2-azido-10-methylacridin-10-ium-9-amine
CID 3036763
4-methoxy-1,2-dimethylquinolin-1-ium iodide
CID 18006525
5,6,9,10-tetramethylphenanthridin-5-ium
CID 157300513

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-1,3-dimethylquinolin-1-ium-4-amine iodide?
The IUPAC name of 2-ethyl-1,3-dimethylquinolin-1-ium-4-amine iodide (CID 44655304) is 2-ethyl-1,3-dimethylquinolin-1-ium-4-amine iodide.
What is the SMILES notation for 2-ethyl-1,3-dimethylquinolin-1-ium-4-amine iodide?
The canonical SMILES for 2-ethyl-1,3-dimethylquinolin-1-ium-4-amine iodide is CCc1c(C)c(N)c2ccccc2[n+]1C.[I-].
What is the InChIKey of 2-ethyl-1,3-dimethylquinolin-1-ium-4-amine iodide?
The InChIKey is QLBHRFZAHMGRHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2.HI/c1-4-11-9(2)13(14)10-7-5-6-8-12(10)15(11)3;/h5-8,14H,4H2,1-3H3;1H.
What are the key properties of 2-ethyl-1,3-dimethylquinolin-1-ium-4-amine iodide?
2-ethyl-1,3-dimethylquinolin-1-ium-4-amine iodide has a molecular weight of 328.20 g/mol, XLogP of -0.88, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-1,3-dimethylquinolin-1-ium-4-amine iodide is sourced from PubChem (CID 44655304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).