trimethyl-[2-[(1-methyl-3,4-dihydro-2H-quinolin-1-ium-1-yl)amino]ethyl]azanium diiodide

C15H27I2N3 — CID 46883069

IUPACtrimethyl-[2-[(1-methyl-3,4-dihydro-2H-quinolin-1-ium-1-yl)amino]ethyl]azanium diiodide
SMILESC[N+](C)(C)CCN[N+]1(C)CCCc2ccccc21.[I-].[I-]
InChIInChI=1S/C15H27N3.2HI/c1-17(2,3)13-11-16-18(4)12-7-9-14-8-5-6-10-15(14)18;;/h5-6,8,10,16H,7,9,11-13H2,1-4H3;2*1H/q+2;;/p-2
InChIKeyNMYMMZMFXBMVLK-UHFFFAOYSA-L
MW503.21 g/mol
LogP-4.21
Rot. Bonds4

About trimethyl-[2-[(1-methyl-3,4-dihydro-2H-quinolin-1-ium-1-yl)amino]ethyl]azanium diiodide

trimethyl-[2-[(1-methyl-3,4-dihydro-2H-quinolin-1-ium-1-yl)amino]ethyl]azanium diiodide (PubChem CID 46883069) has the molecular formula C15H27I2N3 and a molecular weight of 503.21 g/mol. Its IUPAC name is trimethyl-[2-[(1-methyl-3,4-dihydro-2H-quinolin-1-ium-1-yl)amino]ethyl]azanium diiodide.

Molecular Properties

Compound Nametrimethyl-[2-[(1-methyl-3,4-dihydro-2H-quinolin-1-ium-1-yl)amino]ethyl]azanium diiodide
PubChem CID46883069
Molecular FormulaC15H27I2N3
Molecular Weight503.21 g/mol
Exact Mass503.03
IUPAC Nametrimethyl-[2-[(1-methyl-3,4-dihydro-2H-quinolin-1-ium-1-yl)amino]ethyl]azanium diiodide
SMILESC[N+](C)(C)CCN[N+]1(C)CCCc2ccccc21.[I-].[I-]
InChIInChI=1S/C15H27N3.2HI/c1-17(2,3)13-11-16-18(4)12-7-9-14-8-5-6-10-15(14)18;;/h5-6,8,10,16H,7,9,11-13H2,1-4H3;2*1H/q+2;;/p-2
InChIKeyNMYMMZMFXBMVLK-UHFFFAOYSA-L
XLogP-4.21
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.21
LogP ≤ 5-4.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze trimethyl-[2-[(1-methyl-3,4-dihydro-2H-quinolin-1-ium-1-yl)amino]ethyl]azanium diiodide with MolForge

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Launch Full Analysis

Related Compounds

1,2,3,4-Tetrahydroquinoline
CID 69460
2-Mepp
CID 91965
1-(2,3-Xylyl)piperazine
CID 70541
2-Methyl-1,2,3,4-tetrahydroquinoline
CID 96289
1-(2-Ethylphenyl)piperazine
CID 2736460
1-(o-Tolyl)piperazine Hydrochloride
CID 12227895
1-Ethyl-1,2,3,4-tetrahydroquinoline
CID 117428
2-(1,2,3,4-Tetrahydroquinolin-1-yl)acetohydrazide
CID 2327118
1-(2-Isopropylphenyl)piperazine
CID 3608822
Piperazine, 1-(2-propylphenyl)-
CID 10774576
1-(2-Butyl-phenyl)-piperazine
CID 14479835
1,2,3,4-Tetrahydro-1-methylquinoline
CID 68109

Frequently Asked Questions

What is the IUPAC name of trimethyl-[2-[(1-methyl-3,4-dihydro-2H-quinolin-1-ium-1-yl)amino]ethyl]azanium diiodide?
The IUPAC name of trimethyl-[2-[(1-methyl-3,4-dihydro-2H-quinolin-1-ium-1-yl)amino]ethyl]azanium diiodide (CID 46883069) is trimethyl-[2-[(1-methyl-3,4-dihydro-2H-quinolin-1-ium-1-yl)amino]ethyl]azanium diiodide.
What is the SMILES notation for trimethyl-[2-[(1-methyl-3,4-dihydro-2H-quinolin-1-ium-1-yl)amino]ethyl]azanium diiodide?
The canonical SMILES for trimethyl-[2-[(1-methyl-3,4-dihydro-2H-quinolin-1-ium-1-yl)amino]ethyl]azanium diiodide is C[N+](C)(C)CCN[N+]1(C)CCCc2ccccc21.[I-].[I-].
What is the InChIKey of trimethyl-[2-[(1-methyl-3,4-dihydro-2H-quinolin-1-ium-1-yl)amino]ethyl]azanium diiodide?
The InChIKey is NMYMMZMFXBMVLK-UHFFFAOYSA-L. The full InChI is InChI=1S/C15H27N3.2HI/c1-17(2,3)13-11-16-18(4)12-7-9-14-8-5-6-10-15(14)18;;/h5-6,8,10,16H,7,9,11-13H2,1-4H3;2*1H/q+2;;/p-2.
What are the key properties of trimethyl-[2-[(1-methyl-3,4-dihydro-2H-quinolin-1-ium-1-yl)amino]ethyl]azanium diiodide?
trimethyl-[2-[(1-methyl-3,4-dihydro-2H-quinolin-1-ium-1-yl)amino]ethyl]azanium diiodide has a molecular weight of 503.21 g/mol, XLogP of -4.21, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl-[2-[(1-methyl-3,4-dihydro-2H-quinolin-1-ium-1-yl)amino]ethyl]azanium diiodide is sourced from PubChem (CID 46883069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).