1,3,3-trimethyl-2-[(1,3,3-trimethylindol-1-ium-2-yl)methylidene]indole perchlorate

C23H27ClN2O4 — CID 73437227

IUPAC1,3,3-trimethyl-2-[(1,3,3-trimethylindol-1-ium-2-yl)methylidene]indole perchlorate
SMILESCN1C(=CC2=[N+](C)c3ccccc3C2(C)C)C(C)(C)c2ccccc21.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C23H27N2.ClHO4/c1-22(2)16-11-7-9-13-18(16)24(5)20(22)15-21-23(3,4)17-12-8-10-14-19(17)25(21)6;2-1(3,4)5/h7-15H,1-6H3;(H,2,3,4,5)/q+1;/p-1
InChIKeyPVHIPBACBRVDOD-UHFFFAOYSA-M
MW430.93 g/mol
LogP0.25
Rot. Bonds1

About 1,3,3-trimethyl-2-[(1,3,3-trimethylindol-1-ium-2-yl)methylidene]indole perchlorate

1,3,3-trimethyl-2-[(1,3,3-trimethylindol-1-ium-2-yl)methylidene]indole perchlorate (PubChem CID 73437227) has the molecular formula C23H27ClN2O4 and a molecular weight of 430.93 g/mol. Its IUPAC name is 1,3,3-trimethyl-2-[(1,3,3-trimethylindol-1-ium-2-yl)methylidene]indole perchlorate.

Molecular Properties

Compound Name1,3,3-trimethyl-2-[(1,3,3-trimethylindol-1-ium-2-yl)methylidene]indole perchlorate
PubChem CID73437227
Molecular FormulaC23H27ClN2O4
Molecular Weight430.93 g/mol
Exact Mass430.17
IUPAC Name1,3,3-trimethyl-2-[(1,3,3-trimethylindol-1-ium-2-yl)methylidene]indole perchlorate
SMILESCN1C(=CC2=[N+](C)c3ccccc3C2(C)C)C(C)(C)c2ccccc21.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C23H27N2.ClHO4/c1-22(2)16-11-7-9-13-18(16)24(5)20(22)15-21-23(3,4)17-12-8-10-14-19(17)25(21)6;2-1(3,4)5/h7-15H,1-6H3;(H,2,3,4,5)/q+1;/p-1
InChIKeyPVHIPBACBRVDOD-UHFFFAOYSA-M
XLogP0.25
TPSA98.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.93
LogP ≤ 50.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes3A(19)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

5-chloro-1,3,3-trimethyl-2-[(1,3,3-trimethylindol-1-ium-2-yl)methylidene]indole
CID 59050810
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
(2Z)-1,3,3-trimethyl-2-[(2E,4Z)-2-phenyl-5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]indole perchlorate
CID 123134820
methane;1,3,3-trimethyl-2-[3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]indole;iodide
CID 160920219
1,3,3-trimethyl-2-[7-(1,3,3-trimethylindol-1-ium-2-yl)hepta-2,4,6-trienylidene]indole chloride
CID 73182634
(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,3,3-trimethylindole perchlorate
CID 43833424
1,3,3-trimethyl-2-[2-[2-phenyl-3-[2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]cyclopent-2-en-1-ylidene]ethylidene]indole perchlorate
CID 73011091
2-[3-fluoro-5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]-1,3,3-trimethylindole
CID 123315437
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
(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-[5,5-dimethyl-3-[4-(1,3,3-trimethylindol-1-ium-2-yl)but-3-en-2-ylidene]cyclohexen-1-yl]but-2-enylidene]-1,3,3-trimethylindole perchlorate
CID 71430739
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

Frequently Asked Questions

What is the IUPAC name of 1,3,3-trimethyl-2-[(1,3,3-trimethylindol-1-ium-2-yl)methylidene]indole perchlorate?
The IUPAC name of 1,3,3-trimethyl-2-[(1,3,3-trimethylindol-1-ium-2-yl)methylidene]indole perchlorate (CID 73437227) is 1,3,3-trimethyl-2-[(1,3,3-trimethylindol-1-ium-2-yl)methylidene]indole perchlorate.
What is the SMILES notation for 1,3,3-trimethyl-2-[(1,3,3-trimethylindol-1-ium-2-yl)methylidene]indole perchlorate?
The canonical SMILES for 1,3,3-trimethyl-2-[(1,3,3-trimethylindol-1-ium-2-yl)methylidene]indole perchlorate is CN1C(=CC2=[N+](C)c3ccccc3C2(C)C)C(C)(C)c2ccccc21.[O-][Cl+3]([O-])([O-])[O-].
What is the InChIKey of 1,3,3-trimethyl-2-[(1,3,3-trimethylindol-1-ium-2-yl)methylidene]indole perchlorate?
The InChIKey is PVHIPBACBRVDOD-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H27N2.ClHO4/c1-22(2)16-11-7-9-13-18(16)24(5)20(22)15-21-23(3,4)17-12-8-10-14-19(17)25(21)6;2-1(3,4)5/h7-15H,1-6H3;(H,2,3,4,5)/q+1;/p-1.
What are the key properties of 1,3,3-trimethyl-2-[(1,3,3-trimethylindol-1-ium-2-yl)methylidene]indole perchlorate?
1,3,3-trimethyl-2-[(1,3,3-trimethylindol-1-ium-2-yl)methylidene]indole perchlorate has a molecular weight of 430.93 g/mol, XLogP of 0.25, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,3-trimethyl-2-[(1,3,3-trimethylindol-1-ium-2-yl)methylidene]indole perchlorate is sourced from PubChem (CID 73437227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).