(2R)-1,2-dimethyl-3-(4-methylnaphtho[2,3-b][1]benzofuran-3-yl)-1,2-dihydroimidazol-1-ium iodide

C22H21IN2O — CID 170120197

IUPAC(2R)-1,2-dimethyl-3-(4-methylnaphtho[2,3-b][1]benzofuran-3-yl)-1,2-dihydroimidazol-1-ium iodide
SMILESCc1c(N2C=C[NH+](C)[C@@H]2C)ccc2c1oc1cc3ccccc3cc12.[I-]
InChIInChI=1S/C22H20N2O.HI/c1-14-20(24-11-10-23(3)15(24)2)9-8-18-19-12-16-6-4-5-7-17(16)13-21(19)25-22(14)18;/h4-13,15H,1-3H3;1H/t15-;/m0./s1
InChIKeyFUFHLHFIFFSAKT-RSAXXLAASA-N
MW456.33 g/mol
LogP1.20
Rot. Bonds1

About (2R)-1,2-dimethyl-3-(4-methylnaphtho[2,3-b][1]benzofuran-3-yl)-1,2-dihydroimidazol-1-ium iodide

(2R)-1,2-dimethyl-3-(4-methylnaphtho[2,3-b][1]benzofuran-3-yl)-1,2-dihydroimidazol-1-ium iodide (PubChem CID 170120197) has the molecular formula C22H21IN2O and a molecular weight of 456.33 g/mol. Its IUPAC name is (2R)-1,2-dimethyl-3-(4-methylnaphtho[2,3-b][1]benzofuran-3-yl)-1,2-dihydroimidazol-1-ium iodide.

Molecular Properties

Compound Name(2R)-1,2-dimethyl-3-(4-methylnaphtho[2,3-b][1]benzofuran-3-yl)-1,2-dihydroimidazol-1-ium iodide
PubChem CID170120197
Molecular FormulaC22H21IN2O
Molecular Weight456.33 g/mol
Exact Mass456.07
IUPAC Name(2R)-1,2-dimethyl-3-(4-methylnaphtho[2,3-b][1]benzofuran-3-yl)-1,2-dihydroimidazol-1-ium iodide
SMILESCc1c(N2C=C[NH+](C)[C@@H]2C)ccc2c1oc1cc3ccccc3cc12.[I-]
InChIInChI=1S/C22H20N2O.HI/c1-14-20(24-11-10-23(3)15(24)2)9-8-18-19-12-16-6-4-5-7-17(16)13-21(19)25-22(14)18;/h4-13,15H,1-3H3;1H/t15-;/m0./s1
InChIKeyFUFHLHFIFFSAKT-RSAXXLAASA-N
XLogP1.20
TPSA20.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.33
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2R)-1,2-dimethyl-3-(3-methyldibenzofuran-4-yl)-1,2-dihydroimidazol-1-ium iodide
CID 170140733
2,16-dimethyl-14,28-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.018,27.020,25]octacosa-1(17),2,4,6,8,10,12,15,18,20,22,24,26-tridecaene
CID 126657797
20,44-bis(2,4,6-trimethylphenyl)-17,41-dioxa-2,26-diaza-20,44-diboratridecacyclo[24.22.1.12,21.03,19.06,18.07,16.09,14.027,43.030,42.031,40.033,38.045,49.025,50]pentaconta-1(48),3(19),4,6(18),7,9,11,13,15,21(50),22,24,27(43),28,30(42),31,33,35,37,39,45(49),46-docosaene
CID 153424804
12-oxapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-10-ylboronic acid
CID 153454258
7-bromo-12-oxapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene
CID 155318564
18-bromo-3,24-dioxahexacyclo[11.11.0.02,10.04,9.014,23.016,21]tetracosa-1(13),2(10),4,6,8,11,14(23),15,17,19,21-undecaene
CID 130186602
12-oxapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaen-10-amine
CID 147231858
7-(10-dibenzofuran-2-ylanthracen-9-yl)-3,24-dioxahexacyclo[11.11.0.02,10.04,9.014,23.016,21]tetracosa-1(13),2(10),4(9),5,7,11,14,16,18,20,22-undecaene
CID 130190316
12,22-dioxahexacyclo[11.11.0.02,11.04,9.015,23.016,21]tetracosa-1(13),2,4,6,8,10,14,16,18,20,23-undecaene
CID 118151066
3-methyl-2-(3-methylnaphtho[2,3-b][1]benzofuran-4-yl)-[1]benzothiolo[2,3-d][1,3]thiazol-3-ium
CID 164756831
5-[3-(4-naphthalen-1-yl-6-phenyl-1,3,5-triazin-2-yl)naphtho[2,3-b][1]benzofuran-4-yl]benzo[b]carbazole
CID 167347968
7-(3-iodophenyl)-3,24-dioxahexacyclo[11.11.0.02,10.04,9.014,23.016,21]tetracosa-1(13),2(10),4(9),5,7,11,14,16,18,20,22-undecaene
CID 130191095

Frequently Asked Questions

What is the IUPAC name of (2R)-1,2-dimethyl-3-(4-methylnaphtho[2,3-b][1]benzofuran-3-yl)-1,2-dihydroimidazol-1-ium iodide?
The IUPAC name of (2R)-1,2-dimethyl-3-(4-methylnaphtho[2,3-b][1]benzofuran-3-yl)-1,2-dihydroimidazol-1-ium iodide (CID 170120197) is (2R)-1,2-dimethyl-3-(4-methylnaphtho[2,3-b][1]benzofuran-3-yl)-1,2-dihydroimidazol-1-ium iodide.
What is the SMILES notation for (2R)-1,2-dimethyl-3-(4-methylnaphtho[2,3-b][1]benzofuran-3-yl)-1,2-dihydroimidazol-1-ium iodide?
The canonical SMILES for (2R)-1,2-dimethyl-3-(4-methylnaphtho[2,3-b][1]benzofuran-3-yl)-1,2-dihydroimidazol-1-ium iodide is Cc1c(N2C=C[NH+](C)[C@@H]2C)ccc2c1oc1cc3ccccc3cc12.[I-].
What is the InChIKey of (2R)-1,2-dimethyl-3-(4-methylnaphtho[2,3-b][1]benzofuran-3-yl)-1,2-dihydroimidazol-1-ium iodide?
The InChIKey is FUFHLHFIFFSAKT-RSAXXLAASA-N. The full InChI is InChI=1S/C22H20N2O.HI/c1-14-20(24-11-10-23(3)15(24)2)9-8-18-19-12-16-6-4-5-7-17(16)13-21(19)25-22(14)18;/h4-13,15H,1-3H3;1H/t15-;/m0./s1.
What are the key properties of (2R)-1,2-dimethyl-3-(4-methylnaphtho[2,3-b][1]benzofuran-3-yl)-1,2-dihydroimidazol-1-ium iodide?
(2R)-1,2-dimethyl-3-(4-methylnaphtho[2,3-b][1]benzofuran-3-yl)-1,2-dihydroimidazol-1-ium iodide has a molecular weight of 456.33 g/mol, XLogP of 1.20, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1,2-dimethyl-3-(4-methylnaphtho[2,3-b][1]benzofuran-3-yl)-1,2-dihydroimidazol-1-ium iodide is sourced from PubChem (CID 170120197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).