(2Z)-5-methoxy-2-[(2E,4E)-5-(5-methoxy-1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]-1,3,3-trimethylindole iodide

C29H35IN2O2 — CID 70692534

IUPAC(2Z)-5-methoxy-2-[(2E,4E)-5-(5-methoxy-1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]-1,3,3-trimethylindole iodide
SMILESCOc1ccc2c(c1)C(C)(C)C(/C=C/C=C/C=C1\N(C)c3ccc(OC)cc3C1(C)C)=[N+]2C.[I-]
InChIInChI=1S/C29H35N2O2.HI/c1-28(2)22-18-20(32-7)14-16-24(22)30(5)26(28)12-10-9-11-13-27-29(3,4)23-19-21(33-8)15-17-25(23)31(27)6;/h9-19H,1-8H3;1H/q+1;/p-1
InChIKeyGRHCPAASZFEDFV-UHFFFAOYSA-M
MW570.52 g/mol
LogP3.14
Rot. Bonds5

About (2Z)-5-methoxy-2-[(2E,4E)-5-(5-methoxy-1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]-1,3,3-trimethylindole iodide

(2Z)-5-methoxy-2-[(2E,4E)-5-(5-methoxy-1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]-1,3,3-trimethylindole iodide (PubChem CID 70692534) has the molecular formula C29H35IN2O2 and a molecular weight of 570.52 g/mol. Its IUPAC name is (2Z)-5-methoxy-2-[(2E,4E)-5-(5-methoxy-1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]-1,3,3-trimethylindole iodide.

Molecular Properties

Compound Name(2Z)-5-methoxy-2-[(2E,4E)-5-(5-methoxy-1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]-1,3,3-trimethylindole iodide
PubChem CID70692534
Molecular FormulaC29H35IN2O2
Molecular Weight570.52 g/mol
Exact Mass570.17
IUPAC Name(2Z)-5-methoxy-2-[(2E,4E)-5-(5-methoxy-1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]-1,3,3-trimethylindole iodide
SMILESCOc1ccc2c(c1)C(C)(C)C(/C=C/C=C/C=C1\N(C)c3ccc(OC)cc3C1(C)C)=[N+]2C.[I-]
InChIInChI=1S/C29H35N2O2.HI/c1-28(2)22-18-20(32-7)14-16-24(22)30(5)26(28)12-10-9-11-13-27-29(3,4)23-19-21(33-8)15-17-25(23)31(27)6;/h9-19H,1-8H3;1H/q+1;/p-1
InChIKeyGRHCPAASZFEDFV-UHFFFAOYSA-M
XLogP3.14
TPSA24.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.52
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2Z)-5-methoxy-2-[(2E,4E)-5-(5-methoxy-1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]-1,3,3-trimethylindole iodide?
The IUPAC name of (2Z)-5-methoxy-2-[(2E,4E)-5-(5-methoxy-1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]-1,3,3-trimethylindole iodide (CID 70692534) is (2Z)-5-methoxy-2-[(2E,4E)-5-(5-methoxy-1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]-1,3,3-trimethylindole iodide.
What is the SMILES notation for (2Z)-5-methoxy-2-[(2E,4E)-5-(5-methoxy-1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]-1,3,3-trimethylindole iodide?
The canonical SMILES for (2Z)-5-methoxy-2-[(2E,4E)-5-(5-methoxy-1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]-1,3,3-trimethylindole iodide is COc1ccc2c(c1)C(C)(C)C(/C=C/C=C/C=C1\N(C)c3ccc(OC)cc3C1(C)C)=[N+]2C.[I-].
What is the InChIKey of (2Z)-5-methoxy-2-[(2E,4E)-5-(5-methoxy-1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]-1,3,3-trimethylindole iodide?
The InChIKey is GRHCPAASZFEDFV-UHFFFAOYSA-M. The full InChI is InChI=1S/C29H35N2O2.HI/c1-28(2)22-18-20(32-7)14-16-24(22)30(5)26(28)12-10-9-11-13-27-29(3,4)23-19-21(33-8)15-17-25(23)31(27)6;/h9-19H,1-8H3;1H/q+1;/p-1.
What are the key properties of (2Z)-5-methoxy-2-[(2E,4E)-5-(5-methoxy-1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]-1,3,3-trimethylindole iodide?
(2Z)-5-methoxy-2-[(2E,4E)-5-(5-methoxy-1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]-1,3,3-trimethylindole iodide has a molecular weight of 570.52 g/mol, XLogP of 3.14, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-5-methoxy-2-[(2E,4E)-5-(5-methoxy-1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]-1,3,3-trimethylindole iodide is sourced from PubChem (CID 70692534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).