(2E)-1,7-dimethyl-2-[(1-methylpyridin-1-ium-2-yl)methylidene]quinoline iodide

C18H19IN2 — CID 146048665

IUPAC(2E)-1,7-dimethyl-2-[(1-methylpyridin-1-ium-2-yl)methylidene]quinoline iodide
SMILESCc1ccc2c(c1)N(C)/C(=C/c1cccc[n+]1C)C=C2.[I-]
InChIInChI=1S/C18H19N2.HI/c1-14-7-8-15-9-10-17(20(3)18(15)12-14)13-16-6-4-5-11-19(16)2;/h4-13H,1-3H3;1H/q+1;/p-1
InChIKeyHPVNGIUIKFNXKB-UHFFFAOYSA-M
MW390.27 g/mol
LogP0.33
Rot. Bonds1

About (2E)-1,7-dimethyl-2-[(1-methylpyridin-1-ium-2-yl)methylidene]quinoline iodide

(2E)-1,7-dimethyl-2-[(1-methylpyridin-1-ium-2-yl)methylidene]quinoline iodide (PubChem CID 146048665) has the molecular formula C18H19IN2 and a molecular weight of 390.27 g/mol. Its IUPAC name is (2E)-1,7-dimethyl-2-[(1-methylpyridin-1-ium-2-yl)methylidene]quinoline iodide.

Molecular Properties

Compound Name(2E)-1,7-dimethyl-2-[(1-methylpyridin-1-ium-2-yl)methylidene]quinoline iodide
PubChem CID146048665
Molecular FormulaC18H19IN2
Molecular Weight390.27 g/mol
Exact Mass390.06
IUPAC Name(2E)-1,7-dimethyl-2-[(1-methylpyridin-1-ium-2-yl)methylidene]quinoline iodide
SMILESCc1ccc2c(c1)N(C)/C(=C/c1cccc[n+]1C)C=C2.[I-]
InChIInChI=1S/C18H19N2.HI/c1-14-7-8-15-9-10-17(20(3)18(15)12-14)13-16-6-4-5-11-19(16)2;/h4-13H,1-3H3;1H/q+1;/p-1
InChIKeyHPVNGIUIKFNXKB-UHFFFAOYSA-M
XLogP0.33
TPSA7.12 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.27
LogP ≤ 50.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes3A(19)', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

(2Z)-1,6-dimethyl-2-[(1-methylpyridin-1-ium-2-yl)methylidene]quinoline
CID 5400137
(2E)-1-ethyl-2-[(1-methylpyridin-1-ium-2-yl)methylidene]quinoline iodide
CID 45488339
(2E)-1-ethyl-2-[(1-methylpyridin-1-ium-2-yl)methylidene]quinoline
CID 7514091
3-[(2E)-2-[(1-methylpyridin-1-ium-2-yl)methylidene]quinolin-1-yl]propane-1-sulfonate
CID 2422138
(6E)-5-ethyl-3-methyl-6-[(1-methylpyridin-1-ium-2-yl)methylidene]phenanthridine
CID 46500787
(2E)-2-[(1,5-dimethylpyridin-1-ium-2-yl)methylidene]-1-ethyl-6-methylbenzo[h]quinoline iodide
CID 146051221
(2E)-2-[(1-ethyl-5-methylpyridin-1-ium-2-yl)methylidene]-1,6-dimethylbenzo[h]quinoline iodide
CID 146051220
(2E,5Z)-3-ethyl-2-[(1-methylpyridin-1-ium-2-yl)methylidene]-5-(1-methylquinolin-2-ylidene)-1,3-thiazolidin-4-one
CID 10370255
(2E)-2-[(1,5-dimethylpyridin-1-ium-2-yl)methylidene]-1-ethyl-6-methylbenzo[h]quinoline
CID 46500798
(2E)-2-[(Z)-4-(2,5-dimethylphenyl)-2-methylidenebut-3-enylidene]-1-methylquinoline
CID 134413065
2-ethenyl-1-methylpyridin-1-ium;trifluoroborane
CID 87788827
1-ethyl-2-[(1-ethylpyridin-1-ium-2-yl)methylidene]quinoline
CID 53422444

Frequently Asked Questions

What is the IUPAC name of (2E)-1,7-dimethyl-2-[(1-methylpyridin-1-ium-2-yl)methylidene]quinoline iodide?
The IUPAC name of (2E)-1,7-dimethyl-2-[(1-methylpyridin-1-ium-2-yl)methylidene]quinoline iodide (CID 146048665) is (2E)-1,7-dimethyl-2-[(1-methylpyridin-1-ium-2-yl)methylidene]quinoline iodide.
What is the SMILES notation for (2E)-1,7-dimethyl-2-[(1-methylpyridin-1-ium-2-yl)methylidene]quinoline iodide?
The canonical SMILES for (2E)-1,7-dimethyl-2-[(1-methylpyridin-1-ium-2-yl)methylidene]quinoline iodide is Cc1ccc2c(c1)N(C)/C(=C/c1cccc[n+]1C)C=C2.[I-].
What is the InChIKey of (2E)-1,7-dimethyl-2-[(1-methylpyridin-1-ium-2-yl)methylidene]quinoline iodide?
The InChIKey is HPVNGIUIKFNXKB-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H19N2.HI/c1-14-7-8-15-9-10-17(20(3)18(15)12-14)13-16-6-4-5-11-19(16)2;/h4-13H,1-3H3;1H/q+1;/p-1.
What are the key properties of (2E)-1,7-dimethyl-2-[(1-methylpyridin-1-ium-2-yl)methylidene]quinoline iodide?
(2E)-1,7-dimethyl-2-[(1-methylpyridin-1-ium-2-yl)methylidene]quinoline iodide has a molecular weight of 390.27 g/mol, XLogP of 0.33, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-1,7-dimethyl-2-[(1-methylpyridin-1-ium-2-yl)methylidene]quinoline iodide is sourced from PubChem (CID 146048665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).