2-[3-[3,3-dimethyl-1-(3-methylbutyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-1-(3-methylbutyl)indole perchlorate

C33H45ClN2O4 — CID 161154737

IUPAC2-[3-[3,3-dimethyl-1-(3-methylbutyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-1-(3-methylbutyl)indole perchlorate
SMILESCC(C)CCN1C(=CC=CC2=[N+](CCC(C)C)c3ccccc3C2(C)C)C(C)(C)c2ccccc21.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C33H45N2.ClHO4/c1-24(2)20-22-34-28-16-11-9-14-26(28)32(5,6)30(34)18-13-19-31-33(7,8)27-15-10-12-17-29(27)35(31)23-21-25(3)4;2-1(3,4)5/h9-19,24-25H,20-23H2,1-8H3;(H,2,3,4,5)/q+1;/p-1
InChIKeyUPDMORGPFWJDRX-UHFFFAOYSA-M
MW569.19 g/mol
LogP3.64
Rot. Bonds8

About 2-[3-[3,3-dimethyl-1-(3-methylbutyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-1-(3-methylbutyl)indole perchlorate

2-[3-[3,3-dimethyl-1-(3-methylbutyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-1-(3-methylbutyl)indole perchlorate (PubChem CID 161154737) has the molecular formula C33H45ClN2O4 and a molecular weight of 569.19 g/mol. Its IUPAC name is 2-[3-[3,3-dimethyl-1-(3-methylbutyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-1-(3-methylbutyl)indole perchlorate.

Molecular Properties

Compound Name2-[3-[3,3-dimethyl-1-(3-methylbutyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-1-(3-methylbutyl)indole perchlorate
PubChem CID161154737
Molecular FormulaC33H45ClN2O4
Molecular Weight569.19 g/mol
Exact Mass568.31
IUPAC Name2-[3-[3,3-dimethyl-1-(3-methylbutyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-1-(3-methylbutyl)indole perchlorate
SMILESCC(C)CCN1C(=CC=CC2=[N+](CCC(C)C)c3ccccc3C2(C)C)C(C)(C)c2ccccc21.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C33H45N2.ClHO4/c1-24(2)20-22-34-28-16-11-9-14-26(28)32(5,6)30(34)18-13-19-31-33(7,8)27-15-10-12-17-29(27)35(31)23-21-25(3)4;2-1(3,4)5/h9-19,24-25H,20-23H2,1-8H3;(H,2,3,4,5)/q+1;/p-1
InChIKeyUPDMORGPFWJDRX-UHFFFAOYSA-M
XLogP3.64
TPSA98.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.19
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-butyl-2-[3-(1-butyl-3,3-dimethylindol-1-ium-2-yl)prop-2-enylidene]-3,3-dimethylindole perchlorate
CID 158174998
2-[(E,3Z)-3-(3,3-dimethyl-1-octadecylindol-2-ylidene)prop-1-enyl]-1-heptadecyl-3,3-dimethylindol-1-ium perchlorate
CID 10463512
bis(1-dodecyl-2-[7-(1-dodecyl-3,3-dimethylindol-1-ium-2-yl)hepta-2,4,6-trienylidene]-3,3-dimethylindole);perchlorate
CID 159893442
3-[2-[(E,3E)-3-(1-butyl-3,3-dimethylindol-2-ylidene)prop-1-enyl]-3,3-dimethylindol-1-ium-1-yl]propan-1-ol
CID 142174987
(2Z)-1-dodecyl-2-[(E)-3-(1-dodecyl-3,3-dimethylindol-1-ium-2-yl)prop-2-enylidene]-3,3-dimethylindole
CID 6913098
2-[3-(3,3-dimethyl-1-tetradecylindol-2-ylidene)prop-1-enyl]-1-docosyl-3,3-dimethylindol-1-ium
CID 172916040
3-[(2E)-2-[(E)-3-[3,3-dimethyl-1-[3-(trimethylazaniumyl)propyl]indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindol-1-yl]propyl-trimethylazanium
CID 66572098
(2E)-2-[(E)-3-[3,3-dimethyl-1-(3-phenylpropyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-1-(3-phenylpropyl)indole bromide
CID 66572090
2-[3-[3,3-dimethyl-1-(3-phenoxypropyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-1-(3-phenoxypropyl)indole
CID 59996521
potassium 4-[(2E)-2-[3-[3,3-dimethyl-1-(4-sulfonatobutyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonate
CID 91866385
2-[2-[3-[1-(2-acetyloxyethyl)-3,3-dimethylindol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindol-1-yl]ethyl acetate
CID 100988327
(2Z)-2-[(2E,4E)-5-(3,3-dimethyl-1-octadecylindol-1-ium-2-yl)penta-2,4-dienylidene]-3,3-dimethyl-1-octadecylindole
CID 6060441

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3,3-dimethyl-1-(3-methylbutyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-1-(3-methylbutyl)indole perchlorate?
The IUPAC name of 2-[3-[3,3-dimethyl-1-(3-methylbutyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-1-(3-methylbutyl)indole perchlorate (CID 161154737) is 2-[3-[3,3-dimethyl-1-(3-methylbutyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-1-(3-methylbutyl)indole perchlorate.
What is the SMILES notation for 2-[3-[3,3-dimethyl-1-(3-methylbutyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-1-(3-methylbutyl)indole perchlorate?
The canonical SMILES for 2-[3-[3,3-dimethyl-1-(3-methylbutyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-1-(3-methylbutyl)indole perchlorate is CC(C)CCN1C(=CC=CC2=[N+](CCC(C)C)c3ccccc3C2(C)C)C(C)(C)c2ccccc21.[O-][Cl+3]([O-])([O-])[O-].
What is the InChIKey of 2-[3-[3,3-dimethyl-1-(3-methylbutyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-1-(3-methylbutyl)indole perchlorate?
The InChIKey is UPDMORGPFWJDRX-UHFFFAOYSA-M. The full InChI is InChI=1S/C33H45N2.ClHO4/c1-24(2)20-22-34-28-16-11-9-14-26(28)32(5,6)30(34)18-13-19-31-33(7,8)27-15-10-12-17-29(27)35(31)23-21-25(3)4;2-1(3,4)5/h9-19,24-25H,20-23H2,1-8H3;(H,2,3,4,5)/q+1;/p-1.
What are the key properties of 2-[3-[3,3-dimethyl-1-(3-methylbutyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-1-(3-methylbutyl)indole perchlorate?
2-[3-[3,3-dimethyl-1-(3-methylbutyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-1-(3-methylbutyl)indole perchlorate has a molecular weight of 569.19 g/mol, XLogP of 3.64, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3,3-dimethyl-1-(3-methylbutyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-1-(3-methylbutyl)indole perchlorate is sourced from PubChem (CID 161154737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).