(4E)-3-hydroxy-4-[(3,3,6-trimethyl-1-prop-2-enylindol-1-ium-2-yl)methylidene]-2-[(E)-(3,3,6-trimethyl-1-prop-2-enylindol-2-ylidene)methyl]cyclobut-2-en-1-one

C34H37N2O2+ — CID 54732350

IUPAC(4E)-3-hydroxy-4-[(3,3,6-trimethyl-1-prop-2-enylindol-1-ium-2-yl)methylidene]-2-[(E)-(3,3,6-trimethyl-1-prop-2-enylindol-2-ylidene)methyl]cyclobut-2-en-1-one
SMILESC=CCN1/C(=C/C2=C(O)/C(=C\C3=[N+](CC=C)c4cc(C)ccc4C3(C)C)C2=O)C(C)(C)c2ccc(C)cc21
InChIInChI=1S/C34H36N2O2/c1-9-15-35-27-17-21(3)11-13-25(27)33(5,6)29(35)19-23-31(37)24(32(23)38)20-30-34(7,8)26-14-12-22(4)18-28(26)36(30)16-10-2/h9-14,17-20H,1-2,15-16H2,3-8H3/p+1
InChIKeyHFSMWSDVCXZGPY-UHFFFAOYSA-O
MW505.68 g/mol
LogP7.05
Rot. Bonds6

About (4E)-3-hydroxy-4-[(3,3,6-trimethyl-1-prop-2-enylindol-1-ium-2-yl)methylidene]-2-[(E)-(3,3,6-trimethyl-1-prop-2-enylindol-2-ylidene)methyl]cyclobut-2-en-1-one

(4E)-3-hydroxy-4-[(3,3,6-trimethyl-1-prop-2-enylindol-1-ium-2-yl)methylidene]-2-[(E)-(3,3,6-trimethyl-1-prop-2-enylindol-2-ylidene)methyl]cyclobut-2-en-1-one (PubChem CID 54732350) has the molecular formula C34H37N2O2+ and a molecular weight of 505.68 g/mol. Its IUPAC name is (4E)-3-hydroxy-4-[(3,3,6-trimethyl-1-prop-2-enylindol-1-ium-2-yl)methylidene]-2-[(E)-(3,3,6-trimethyl-1-prop-2-enylindol-2-ylidene)methyl]cyclobut-2-en-1-one.

Molecular Properties

Compound Name(4E)-3-hydroxy-4-[(3,3,6-trimethyl-1-prop-2-enylindol-1-ium-2-yl)methylidene]-2-[(E)-(3,3,6-trimethyl-1-prop-2-enylindol-2-ylidene)methyl]cyclobut-2-en-1-one
PubChem CID54732350
Molecular FormulaC34H37N2O2+
Molecular Weight505.68 g/mol
Exact Mass505.28
IUPAC Name(4E)-3-hydroxy-4-[(3,3,6-trimethyl-1-prop-2-enylindol-1-ium-2-yl)methylidene]-2-[(E)-(3,3,6-trimethyl-1-prop-2-enylindol-2-ylidene)methyl]cyclobut-2-en-1-one
SMILESC=CCN1/C(=C/C2=C(O)/C(=C\C3=[N+](CC=C)c4cc(C)ccc4C3(C)C)C2=O)C(C)(C)c2ccc(C)cc21
InChIInChI=1S/C34H36N2O2/c1-9-15-35-27-17-21(3)11-13-25(27)33(5,6)29(35)19-23-31(37)24(32(23)38)20-30-34(7,8)26-14-12-22(4)18-28(26)36(30)16-10-2/h9-14,17-20H,1-2,15-16H2,3-8H3/p+1
InChIKeyHFSMWSDVCXZGPY-UHFFFAOYSA-O
XLogP7.05
TPSA43.55 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.68
LogP ≤ 57.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4E)-3-hydroxy-4-[(3,3,6-trimethyl-1-prop-2-enylindol-1-ium-2-yl)methylidene]-2-[(E)-(3,3,6-trimethyl-1-prop-2-enylindol-2-ylidene)methyl]cyclobut-2-en-1-one?
The IUPAC name of (4E)-3-hydroxy-4-[(3,3,6-trimethyl-1-prop-2-enylindol-1-ium-2-yl)methylidene]-2-[(E)-(3,3,6-trimethyl-1-prop-2-enylindol-2-ylidene)methyl]cyclobut-2-en-1-one (CID 54732350) is (4E)-3-hydroxy-4-[(3,3,6-trimethyl-1-prop-2-enylindol-1-ium-2-yl)methylidene]-2-[(E)-(3,3,6-trimethyl-1-prop-2-enylindol-2-ylidene)methyl]cyclobut-2-en-1-one.
What is the SMILES notation for (4E)-3-hydroxy-4-[(3,3,6-trimethyl-1-prop-2-enylindol-1-ium-2-yl)methylidene]-2-[(E)-(3,3,6-trimethyl-1-prop-2-enylindol-2-ylidene)methyl]cyclobut-2-en-1-one?
The canonical SMILES for (4E)-3-hydroxy-4-[(3,3,6-trimethyl-1-prop-2-enylindol-1-ium-2-yl)methylidene]-2-[(E)-(3,3,6-trimethyl-1-prop-2-enylindol-2-ylidene)methyl]cyclobut-2-en-1-one is C=CCN1/C(=C/C2=C(O)/C(=C\C3=[N+](CC=C)c4cc(C)ccc4C3(C)C)C2=O)C(C)(C)c2ccc(C)cc21.
What is the InChIKey of (4E)-3-hydroxy-4-[(3,3,6-trimethyl-1-prop-2-enylindol-1-ium-2-yl)methylidene]-2-[(E)-(3,3,6-trimethyl-1-prop-2-enylindol-2-ylidene)methyl]cyclobut-2-en-1-one?
The InChIKey is HFSMWSDVCXZGPY-UHFFFAOYSA-O. The full InChI is InChI=1S/C34H36N2O2/c1-9-15-35-27-17-21(3)11-13-25(27)33(5,6)29(35)19-23-31(37)24(32(23)38)20-30-34(7,8)26-14-12-22(4)18-28(26)36(30)16-10-2/h9-14,17-20H,1-2,15-16H2,3-8H3/p+1.
What are the key properties of (4E)-3-hydroxy-4-[(3,3,6-trimethyl-1-prop-2-enylindol-1-ium-2-yl)methylidene]-2-[(E)-(3,3,6-trimethyl-1-prop-2-enylindol-2-ylidene)methyl]cyclobut-2-en-1-one?
(4E)-3-hydroxy-4-[(3,3,6-trimethyl-1-prop-2-enylindol-1-ium-2-yl)methylidene]-2-[(E)-(3,3,6-trimethyl-1-prop-2-enylindol-2-ylidene)methyl]cyclobut-2-en-1-one has a molecular weight of 505.68 g/mol, XLogP of 7.05, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-3-hydroxy-4-[(3,3,6-trimethyl-1-prop-2-enylindol-1-ium-2-yl)methylidene]-2-[(E)-(3,3,6-trimethyl-1-prop-2-enylindol-2-ylidene)methyl]cyclobut-2-en-1-one is sourced from PubChem (CID 54732350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).