5-methoxy-2-[3-(5-methoxy-1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]-1,3,3-trimethylindole chloride

C27H33ClN2O2 — CID 53424073

IUPAC5-methoxy-2-[3-(5-methoxy-1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]-1,3,3-trimethylindole chloride
SMILESCOc1ccc2c(c1)C(C)(C)C(=CC=CC1=[N+](C)c3ccc(OC)cc3C1(C)C)N2C.[Cl-]
InChIInChI=1S/C27H33N2O2.ClH/c1-26(2)20-16-18(30-7)12-14-22(20)28(5)24(26)10-9-11-25-27(3,4)21-17-19(31-8)13-15-23(21)29(25)6;/h9-17H,1-8H3;1H/q+1;/p-1
InChIKeyZRYKXHLKPKDHTL-UHFFFAOYSA-M
MW453.03 g/mol
LogP2.58
Rot. Bonds4

About 5-methoxy-2-[3-(5-methoxy-1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]-1,3,3-trimethylindole chloride

5-methoxy-2-[3-(5-methoxy-1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]-1,3,3-trimethylindole chloride (PubChem CID 53424073) has the molecular formula C27H33ClN2O2 and a molecular weight of 453.03 g/mol. Its IUPAC name is 5-methoxy-2-[3-(5-methoxy-1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]-1,3,3-trimethylindole chloride.

Molecular Properties

Compound Name5-methoxy-2-[3-(5-methoxy-1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]-1,3,3-trimethylindole chloride
PubChem CID53424073
Molecular FormulaC27H33ClN2O2
Molecular Weight453.03 g/mol
Exact Mass452.22
IUPAC Name5-methoxy-2-[3-(5-methoxy-1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]-1,3,3-trimethylindole chloride
SMILESCOc1ccc2c(c1)C(C)(C)C(=CC=CC1=[N+](C)c3ccc(OC)cc3C1(C)C)N2C.[Cl-]
InChIInChI=1S/C27H33N2O2.ClH/c1-26(2)20-16-18(30-7)12-14-22(20)28(5)24(26)10-9-11-25-27(3,4)21-17-19(31-8)13-15-23(21)29(25)6;/h9-17H,1-8H3;1H/q+1;/p-1
InChIKeyZRYKXHLKPKDHTL-UHFFFAOYSA-M
XLogP2.58
TPSA24.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.03
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-methoxy-2-[3-(5-methoxy-1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]-1,3,3-trimethylindole chloride?
The IUPAC name of 5-methoxy-2-[3-(5-methoxy-1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]-1,3,3-trimethylindole chloride (CID 53424073) is 5-methoxy-2-[3-(5-methoxy-1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]-1,3,3-trimethylindole chloride.
What is the SMILES notation for 5-methoxy-2-[3-(5-methoxy-1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]-1,3,3-trimethylindole chloride?
The canonical SMILES for 5-methoxy-2-[3-(5-methoxy-1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]-1,3,3-trimethylindole chloride is COc1ccc2c(c1)C(C)(C)C(=CC=CC1=[N+](C)c3ccc(OC)cc3C1(C)C)N2C.[Cl-].
What is the InChIKey of 5-methoxy-2-[3-(5-methoxy-1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]-1,3,3-trimethylindole chloride?
The InChIKey is ZRYKXHLKPKDHTL-UHFFFAOYSA-M. The full InChI is InChI=1S/C27H33N2O2.ClH/c1-26(2)20-16-18(30-7)12-14-22(20)28(5)24(26)10-9-11-25-27(3,4)21-17-19(31-8)13-15-23(21)29(25)6;/h9-17H,1-8H3;1H/q+1;/p-1.
What are the key properties of 5-methoxy-2-[3-(5-methoxy-1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]-1,3,3-trimethylindole chloride?
5-methoxy-2-[3-(5-methoxy-1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]-1,3,3-trimethylindole chloride has a molecular weight of 453.03 g/mol, XLogP of 2.58, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-2-[3-(5-methoxy-1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]-1,3,3-trimethylindole chloride is sourced from PubChem (CID 53424073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).