(2S)-1-[3-[(2S)-2,3-dimethyl-1,2-dihydroimidazo[4,5-b]quinolin-1-ium-1-yl]-2,5-dimethylphenyl]-2,3-dimethyl-2H-imidazo[4,5-b]quinoline iodide

C32H33IN6 — CID 165008028

IUPAC(2S)-1-[3-[(2S)-2,3-dimethyl-1,2-dihydroimidazo[4,5-b]quinolin-1-ium-1-yl]-2,5-dimethylphenyl]-2,3-dimethyl-2H-imidazo[4,5-b]quinoline iodide
SMILESCc1cc(N2c3cc4ccccc4nc3N(C)[C@H]2C)c(C)c([NH+]2c3cc4ccccc4nc3N(C)[C@@H]2C)c1.[I-]
InChIInChI=1S/C32H32N6.HI/c1-19-15-27(37-21(3)35(5)31-29(37)17-23-11-7-9-13-25(23)33-31)20(2)28(16-19)38-22(4)36(6)32-30(38)18-24-12-8-10-14-26(24)34-32;/h7-18,21-22H,1-6H3;1H/t21-,22+;
InChIKeyBSRVYHVLKXVHDU-WHXBIKBMSA-N
MW628.56 g/mol
LogP2.98
Rot. Bonds2

About (2S)-1-[3-[(2S)-2,3-dimethyl-1,2-dihydroimidazo[4,5-b]quinolin-1-ium-1-yl]-2,5-dimethylphenyl]-2,3-dimethyl-2H-imidazo[4,5-b]quinoline iodide

(2S)-1-[3-[(2S)-2,3-dimethyl-1,2-dihydroimidazo[4,5-b]quinolin-1-ium-1-yl]-2,5-dimethylphenyl]-2,3-dimethyl-2H-imidazo[4,5-b]quinoline iodide (PubChem CID 165008028) has the molecular formula C32H33IN6 and a molecular weight of 628.56 g/mol. Its IUPAC name is (2S)-1-[3-[(2S)-2,3-dimethyl-1,2-dihydroimidazo[4,5-b]quinolin-1-ium-1-yl]-2,5-dimethylphenyl]-2,3-dimethyl-2H-imidazo[4,5-b]quinoline iodide.

Molecular Properties

Compound Name(2S)-1-[3-[(2S)-2,3-dimethyl-1,2-dihydroimidazo[4,5-b]quinolin-1-ium-1-yl]-2,5-dimethylphenyl]-2,3-dimethyl-2H-imidazo[4,5-b]quinoline iodide
PubChem CID165008028
Molecular FormulaC32H33IN6
Molecular Weight628.56 g/mol
Exact Mass628.18
IUPAC Name(2S)-1-[3-[(2S)-2,3-dimethyl-1,2-dihydroimidazo[4,5-b]quinolin-1-ium-1-yl]-2,5-dimethylphenyl]-2,3-dimethyl-2H-imidazo[4,5-b]quinoline iodide
SMILESCc1cc(N2c3cc4ccccc4nc3N(C)[C@H]2C)c(C)c([NH+]2c3cc4ccccc4nc3N(C)[C@@H]2C)c1.[I-]
InChIInChI=1S/C32H32N6.HI/c1-19-15-27(37-21(3)35(5)31-29(37)17-23-11-7-9-13-25(23)33-31)20(2)28(16-19)38-22(4)36(6)32-30(38)18-24-12-8-10-14-26(24)34-32;/h7-18,21-22H,1-6H3;1H/t21-,22+;
InChIKeyBSRVYHVLKXVHDU-WHXBIKBMSA-N
XLogP2.98
TPSA39.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500628.56
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2S)-1-[3-[(2S)-2,3-dimethyl-1,2-dihydroimidazo[4,5-b]quinolin-1-ium-1-yl]-2,5-dimethylphenyl]-2,3-dimethyl-2H-imidazo[4,5-b]quinoline iodide with MolForge

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Related Compounds

3-[3-[(2S)-1,2-dimethyl-2H-imidazo[4,5-b]quinolin-3-yl]-2-methylphenyl]-1,2-dimethyl-[1,2,5]iodadiazolo[3,4-b]quinoline
CID 165024677
(2S)-2,3-dimethyl-1-(2-methylphenyl)-2H-imidazo[4,5-b]pyridine
CID 118083763
3-[(2S)-2,3-dimethyl-2H-benzimidazol-1-yl]-4-methylquinoline
CID 140917852
(3S,4S)-1-(3-methylquinolin-2-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122063809
1,1'-biphenyl;1,2-dimethylacridine
CID 175084711
3-[(2S)-2,3-dimethyl-2H-benzimidazol-1-yl]-4-methylisoquinoline
CID 140917878
2-(3-amino-4-methylpyrrolidin-1-yl)quinoline-3-carbonitrile
CID 103577412
2-(3-amino-4-methylpyrrolidin-1-yl)quinoline-3-carboxamide
CID 103577370
3-(chloromethyl)-2-(3,4,5-trimethylpiperazin-1-yl)quinoline
CID 114538478
(2R)-1-[2,5-dimethyl-3-[(2S)-2-methyl-3-(1,1,2,2,2-pentadeuterioethyl)-2H-benzimidazol-1-yl]phenyl]-2-methyl-3-(2,2,2-trideuterioethyl)-2H-benzimidazole
CID 163604919
acridine;ethane
CID 123684759
2-(4-chloro-3-methylpiperidin-1-yl)-3-methylquinoline
CID 114682615

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[3-[(2S)-2,3-dimethyl-1,2-dihydroimidazo[4,5-b]quinolin-1-ium-1-yl]-2,5-dimethylphenyl]-2,3-dimethyl-2H-imidazo[4,5-b]quinoline iodide?
The IUPAC name of (2S)-1-[3-[(2S)-2,3-dimethyl-1,2-dihydroimidazo[4,5-b]quinolin-1-ium-1-yl]-2,5-dimethylphenyl]-2,3-dimethyl-2H-imidazo[4,5-b]quinoline iodide (CID 165008028) is (2S)-1-[3-[(2S)-2,3-dimethyl-1,2-dihydroimidazo[4,5-b]quinolin-1-ium-1-yl]-2,5-dimethylphenyl]-2,3-dimethyl-2H-imidazo[4,5-b]quinoline iodide.
What is the SMILES notation for (2S)-1-[3-[(2S)-2,3-dimethyl-1,2-dihydroimidazo[4,5-b]quinolin-1-ium-1-yl]-2,5-dimethylphenyl]-2,3-dimethyl-2H-imidazo[4,5-b]quinoline iodide?
The canonical SMILES for (2S)-1-[3-[(2S)-2,3-dimethyl-1,2-dihydroimidazo[4,5-b]quinolin-1-ium-1-yl]-2,5-dimethylphenyl]-2,3-dimethyl-2H-imidazo[4,5-b]quinoline iodide is Cc1cc(N2c3cc4ccccc4nc3N(C)[C@H]2C)c(C)c([NH+]2c3cc4ccccc4nc3N(C)[C@@H]2C)c1.[I-].
What is the InChIKey of (2S)-1-[3-[(2S)-2,3-dimethyl-1,2-dihydroimidazo[4,5-b]quinolin-1-ium-1-yl]-2,5-dimethylphenyl]-2,3-dimethyl-2H-imidazo[4,5-b]quinoline iodide?
The InChIKey is BSRVYHVLKXVHDU-WHXBIKBMSA-N. The full InChI is InChI=1S/C32H32N6.HI/c1-19-15-27(37-21(3)35(5)31-29(37)17-23-11-7-9-13-25(23)33-31)20(2)28(16-19)38-22(4)36(6)32-30(38)18-24-12-8-10-14-26(24)34-32;/h7-18,21-22H,1-6H3;1H/t21-,22+;.
What are the key properties of (2S)-1-[3-[(2S)-2,3-dimethyl-1,2-dihydroimidazo[4,5-b]quinolin-1-ium-1-yl]-2,5-dimethylphenyl]-2,3-dimethyl-2H-imidazo[4,5-b]quinoline iodide?
(2S)-1-[3-[(2S)-2,3-dimethyl-1,2-dihydroimidazo[4,5-b]quinolin-1-ium-1-yl]-2,5-dimethylphenyl]-2,3-dimethyl-2H-imidazo[4,5-b]quinoline iodide has a molecular weight of 628.56 g/mol, XLogP of 2.98, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[3-[(2S)-2,3-dimethyl-1,2-dihydroimidazo[4,5-b]quinolin-1-ium-1-yl]-2,5-dimethylphenyl]-2,3-dimethyl-2H-imidazo[4,5-b]quinoline iodide is sourced from PubChem (CID 165008028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).