3-(hydroxyamino)-2-[(1,3,3-trimethylindol-1-ium-2-yl)methylidene]-4-[(1,3,3-trimethylindol-2-ylidene)methyl]cyclobutan-1-one

C28H32N3O2+ — CID 91441626

IUPAC3-(hydroxyamino)-2-[(1,3,3-trimethylindol-1-ium-2-yl)methylidene]-4-[(1,3,3-trimethylindol-2-ylidene)methyl]cyclobutan-1-one
SMILESCN1C(=CC2C(=O)C(=CC3=[N+](C)c4ccccc4C3(C)C)C2NO)C(C)(C)c2ccccc21
InChIInChI=1S/C28H32N3O2/c1-27(2)19-11-7-9-13-21(19)30(5)23(27)15-17-25(29-33)18(26(17)32)16-24-28(3,4)20-12-8-10-14-22(20)31(24)6/h7-17,25,29,33H,1-6H3/q+1
InChIKeyDSOHGHQALXXTNJ-UHFFFAOYSA-N
MW442.58 g/mol
LogP4.48
Rot. Bonds3

About 3-(hydroxyamino)-2-[(1,3,3-trimethylindol-1-ium-2-yl)methylidene]-4-[(1,3,3-trimethylindol-2-ylidene)methyl]cyclobutan-1-one

3-(hydroxyamino)-2-[(1,3,3-trimethylindol-1-ium-2-yl)methylidene]-4-[(1,3,3-trimethylindol-2-ylidene)methyl]cyclobutan-1-one (PubChem CID 91441626) has the molecular formula C28H32N3O2+ and a molecular weight of 442.58 g/mol. Its IUPAC name is 3-(hydroxyamino)-2-[(1,3,3-trimethylindol-1-ium-2-yl)methylidene]-4-[(1,3,3-trimethylindol-2-ylidene)methyl]cyclobutan-1-one.

Molecular Properties

Compound Name3-(hydroxyamino)-2-[(1,3,3-trimethylindol-1-ium-2-yl)methylidene]-4-[(1,3,3-trimethylindol-2-ylidene)methyl]cyclobutan-1-one
PubChem CID91441626
Molecular FormulaC28H32N3O2+
Molecular Weight442.58 g/mol
Exact Mass442.25
IUPAC Name3-(hydroxyamino)-2-[(1,3,3-trimethylindol-1-ium-2-yl)methylidene]-4-[(1,3,3-trimethylindol-2-ylidene)methyl]cyclobutan-1-one
SMILESCN1C(=CC2C(=O)C(=CC3=[N+](C)c4ccccc4C3(C)C)C2NO)C(C)(C)c2ccccc21
InChIInChI=1S/C28H32N3O2/c1-27(2)19-11-7-9-13-21(19)30(5)23(27)15-17-25(29-33)18(26(17)32)16-24-28(3,4)20-12-8-10-14-22(20)31(24)6/h7-17,25,29,33H,1-6H3/q+1
InChIKeyDSOHGHQALXXTNJ-UHFFFAOYSA-N
XLogP4.48
TPSA55.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.58
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

1,3,3-trimethyl-2-[(1,3,3-trimethylindol-1-ium-2-yl)methylidene]indole perchlorate
CID 73437227
3-hydroxy-4-[(1,3,3-trimethylindol-1-ium-2-yl)methylidene]-2-[(Z)-(1,3,3-trimethylindol-2-ylidene)methyl]cyclobut-2-en-1-one
CID 101054428
3-hydroxy-2-[[1-(5-hydroxypentyl)-3,3-dimethylindol-1-ium-2-yl]methylidene]-4-[[1-(5-hydroxypentyl)-3,3-dimethylindol-2-ylidene]methyl]cyclobutan-1-one
CID 56634821
methane;1,3,3-trimethyl-2-[3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]indole;iodide
CID 160920219
(4Z)-2-[(E)-(3,3-dimethyl-1-propylindol-2-ylidene)methyl]-3-oxo-4-[(1,3,3-trimethylindol-1-ium-2-yl)methylidene]cyclobuten-1-olate
CID 58421179
2-[3-oxo-2-[(1,3,3-trimethylindol-1-ium-2-yl)methylidene]-4-[(1,3,3-trimethyl-2H-indol-2-yl)methylidene]cyclobutylidene]indene-1,3-dione
CID 91219927
1,3,3-trimethyl-2-[7-(1,3,3-trimethylindol-1-ium-2-yl)hepta-2,4,6-trienylidene]indole chloride
CID 73182634
5-chloro-1,3,3-trimethyl-2-[(1,3,3-trimethylindol-1-ium-2-yl)methylidene]indole
CID 59050810
2-[3-fluoro-5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]-1,3,3-trimethylindole
CID 123315437
2-[[1-[(3,5-dinitrophenyl)methyl]-3,3-dimethylindol-1-ium-2-yl]methylidene]-4-[(1,3,3-trimethylindol-2-ylidene)methyl]cyclobutane-1,3-dione
CID 73024965
methyl sulfate;(2Z)-1,3,3-trimethyl-2-[(2E,4E,6E)-7-(1,3,3-trimethylindol-1-ium-2-yl)hepta-2,4,6-trienylidene]indole
CID 23633209
(2E)-1,3,3-trimethyl-2-[(2E,4E,6E)-5-methyl-7-(1,3,3-trimethylindol-1-ium-2-yl)hepta-2,4,6-trienylidene]indole
CID 58741766

Frequently Asked Questions

What is the IUPAC name of 3-(hydroxyamino)-2-[(1,3,3-trimethylindol-1-ium-2-yl)methylidene]-4-[(1,3,3-trimethylindol-2-ylidene)methyl]cyclobutan-1-one?
The IUPAC name of 3-(hydroxyamino)-2-[(1,3,3-trimethylindol-1-ium-2-yl)methylidene]-4-[(1,3,3-trimethylindol-2-ylidene)methyl]cyclobutan-1-one (CID 91441626) is 3-(hydroxyamino)-2-[(1,3,3-trimethylindol-1-ium-2-yl)methylidene]-4-[(1,3,3-trimethylindol-2-ylidene)methyl]cyclobutan-1-one.
What is the SMILES notation for 3-(hydroxyamino)-2-[(1,3,3-trimethylindol-1-ium-2-yl)methylidene]-4-[(1,3,3-trimethylindol-2-ylidene)methyl]cyclobutan-1-one?
The canonical SMILES for 3-(hydroxyamino)-2-[(1,3,3-trimethylindol-1-ium-2-yl)methylidene]-4-[(1,3,3-trimethylindol-2-ylidene)methyl]cyclobutan-1-one is CN1C(=CC2C(=O)C(=CC3=[N+](C)c4ccccc4C3(C)C)C2NO)C(C)(C)c2ccccc21.
What is the InChIKey of 3-(hydroxyamino)-2-[(1,3,3-trimethylindol-1-ium-2-yl)methylidene]-4-[(1,3,3-trimethylindol-2-ylidene)methyl]cyclobutan-1-one?
The InChIKey is DSOHGHQALXXTNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N3O2/c1-27(2)19-11-7-9-13-21(19)30(5)23(27)15-17-25(29-33)18(26(17)32)16-24-28(3,4)20-12-8-10-14-22(20)31(24)6/h7-17,25,29,33H,1-6H3/q+1.
What are the key properties of 3-(hydroxyamino)-2-[(1,3,3-trimethylindol-1-ium-2-yl)methylidene]-4-[(1,3,3-trimethylindol-2-ylidene)methyl]cyclobutan-1-one?
3-(hydroxyamino)-2-[(1,3,3-trimethylindol-1-ium-2-yl)methylidene]-4-[(1,3,3-trimethylindol-2-ylidene)methyl]cyclobutan-1-one has a molecular weight of 442.58 g/mol, XLogP of 4.48, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(hydroxyamino)-2-[(1,3,3-trimethylindol-1-ium-2-yl)methylidene]-4-[(1,3,3-trimethylindol-2-ylidene)methyl]cyclobutan-1-one is sourced from PubChem (CID 91441626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).