(2Z)-3-methyl-2-[(2Z)-2-[(3-methyl-1,3-benzoxazol-3-ium-2-yl)methylidene]butylidene]-1,3-benzoxazole iodide

C21H21IN2O2 — CID 158733359

IUPAC(2Z)-3-methyl-2-[(2Z)-2-[(3-methyl-1,3-benzoxazol-3-ium-2-yl)methylidene]butylidene]-1,3-benzoxazole iodide
SMILESCCC(=C/c1oc2ccccc2[n+]1C)/C=C1\Oc2ccccc2N1C.[I-]
InChIInChI=1S/C21H21N2O2.HI/c1-4-15(13-20-22(2)16-9-5-7-11-18(16)24-20)14-21-23(3)17-10-6-8-12-19(17)25-21;/h5-14H,4H2,1-3H3;1H/q+1;/p-1
InChIKeyUJJMBZXLEDWZLF-UHFFFAOYSA-M
MW460.32 g/mol
LogP1.42
Rot. Bonds3

About (2Z)-3-methyl-2-[(2Z)-2-[(3-methyl-1,3-benzoxazol-3-ium-2-yl)methylidene]butylidene]-1,3-benzoxazole iodide

(2Z)-3-methyl-2-[(2Z)-2-[(3-methyl-1,3-benzoxazol-3-ium-2-yl)methylidene]butylidene]-1,3-benzoxazole iodide (PubChem CID 158733359) has the molecular formula C21H21IN2O2 and a molecular weight of 460.32 g/mol. Its IUPAC name is (2Z)-3-methyl-2-[(2Z)-2-[(3-methyl-1,3-benzoxazol-3-ium-2-yl)methylidene]butylidene]-1,3-benzoxazole iodide.

Molecular Properties

Compound Name(2Z)-3-methyl-2-[(2Z)-2-[(3-methyl-1,3-benzoxazol-3-ium-2-yl)methylidene]butylidene]-1,3-benzoxazole iodide
PubChem CID158733359
Molecular FormulaC21H21IN2O2
Molecular Weight460.32 g/mol
Exact Mass460.06
IUPAC Name(2Z)-3-methyl-2-[(2Z)-2-[(3-methyl-1,3-benzoxazol-3-ium-2-yl)methylidene]butylidene]-1,3-benzoxazole iodide
SMILESCCC(=C/c1oc2ccccc2[n+]1C)/C=C1\Oc2ccccc2N1C.[I-]
InChIInChI=1S/C21H21N2O2.HI/c1-4-15(13-20-22(2)16-9-5-7-11-18(16)24-20)14-21-23(3)17-10-6-8-12-19(17)25-21;/h5-14H,4H2,1-3H3;1H/q+1;/p-1
InChIKeyUJJMBZXLEDWZLF-UHFFFAOYSA-M
XLogP1.42
TPSA29.49 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.32
LogP ≤ 51.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

(2E)-5-chloro-2-[(2E)-2-[(5-chloro-3-methyl-1,3-benzoxazol-3-ium-2-yl)methylidene]butylidene]-3-methyl-1,3-benzoxazole
CID 177469071
(2E)-3-methyl-2-[(2Z)-2-[(3-methylbenzo[f][1,3]benzoxazol-3-ium-2-yl)methylidene]butylidene]benzo[f][1,3]benzoxazole
CID 91035053
2-[3-(3-methyl-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]-3-propan-2-yl-1,3-benzoxazole
CID 123589720
(1Z,3Z)-1,3-bis(3-methyl-1,3-benzoxazol-2-ylidene)propan-2-one
CID 58705031
(2Z)-3-ethyl-2-[(3-ethyl-1,3-benzoxazol-3-ium-2-yl)methylidene]-1,3-benzoxazole
CID 14121356
(2Z)-3-ethyl-2-[(2Z)-2-[(3-ethyl-5-phenyl-1,3-benzoxazol-3-ium-2-yl)methylidene]butylidene]-5-phenyl-1,3-benzoxazole
CID 6766745
3-ethyl-2-[5-(3-ethyl-1,3-benzoxazol-3-ium-2-yl)penta-2,4-dienylidene]-1,3-benzoxazole
CID 3147
3-[(2Z)-2-[(2E)-2-[(1-methylbenzo[e][1,3]benzoxazol-1-ium-2-yl)methylidene]butylidene]benzo[f][1,3]benzoxazol-3-yl]propane-1-sulfonic acid
CID 20600362
4-[2-[(E)-2-[(Z)-(5-chloro-3-ethyl-1,3-benzoxazol-2-ylidene)methyl]but-1-enyl]-1,3-benzoxazol-3-ium-3-yl]butane-1-sulfonate
CID 59943295
3-[5-chloro-2-[2-[(5-chloro-3,6-dimethyl-1,3-benzoxazol-3-ium-2-yl)methylidene]butylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonate
CID 59920674
3-ethyl-2-[5-(3-ethyl-1,3-benzoxazol-3-ium-2-yl)penta-2,3,4-trienylidene]-1,3-benzoxazole
CID 59984096
(2Z)-3-hexadecyl-2-[(E)-3-(3-hexadecyl-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzoxazole iodide
CID 131698808

Frequently Asked Questions

What is the IUPAC name of (2Z)-3-methyl-2-[(2Z)-2-[(3-methyl-1,3-benzoxazol-3-ium-2-yl)methylidene]butylidene]-1,3-benzoxazole iodide?
The IUPAC name of (2Z)-3-methyl-2-[(2Z)-2-[(3-methyl-1,3-benzoxazol-3-ium-2-yl)methylidene]butylidene]-1,3-benzoxazole iodide (CID 158733359) is (2Z)-3-methyl-2-[(2Z)-2-[(3-methyl-1,3-benzoxazol-3-ium-2-yl)methylidene]butylidene]-1,3-benzoxazole iodide.
What is the SMILES notation for (2Z)-3-methyl-2-[(2Z)-2-[(3-methyl-1,3-benzoxazol-3-ium-2-yl)methylidene]butylidene]-1,3-benzoxazole iodide?
The canonical SMILES for (2Z)-3-methyl-2-[(2Z)-2-[(3-methyl-1,3-benzoxazol-3-ium-2-yl)methylidene]butylidene]-1,3-benzoxazole iodide is CCC(=C/c1oc2ccccc2[n+]1C)/C=C1\Oc2ccccc2N1C.[I-].
What is the InChIKey of (2Z)-3-methyl-2-[(2Z)-2-[(3-methyl-1,3-benzoxazol-3-ium-2-yl)methylidene]butylidene]-1,3-benzoxazole iodide?
The InChIKey is UJJMBZXLEDWZLF-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H21N2O2.HI/c1-4-15(13-20-22(2)16-9-5-7-11-18(16)24-20)14-21-23(3)17-10-6-8-12-19(17)25-21;/h5-14H,4H2,1-3H3;1H/q+1;/p-1.
What are the key properties of (2Z)-3-methyl-2-[(2Z)-2-[(3-methyl-1,3-benzoxazol-3-ium-2-yl)methylidene]butylidene]-1,3-benzoxazole iodide?
(2Z)-3-methyl-2-[(2Z)-2-[(3-methyl-1,3-benzoxazol-3-ium-2-yl)methylidene]butylidene]-1,3-benzoxazole iodide has a molecular weight of 460.32 g/mol, XLogP of 1.42, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-3-methyl-2-[(2Z)-2-[(3-methyl-1,3-benzoxazol-3-ium-2-yl)methylidene]butylidene]-1,3-benzoxazole iodide is sourced from PubChem (CID 158733359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).