1-butyl-2-[3-(1-butyl-3,3-dimethylindol-1-ium-2-yl)prop-2-enylidene]-3,3-dimethylindole perchlorate

C31H41ClN2O4 — CID 158174998

IUPAC1-butyl-2-[3-(1-butyl-3,3-dimethylindol-1-ium-2-yl)prop-2-enylidene]-3,3-dimethylindole perchlorate
SMILESCCCCN1C(=CC=CC2=[N+](CCCC)c3ccccc3C2(C)C)C(C)(C)c2ccccc21.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C31H41N2.ClHO4/c1-7-9-22-32-26-18-13-11-16-24(26)30(3,4)28(32)20-15-21-29-31(5,6)25-17-12-14-19-27(25)33(29)23-10-8-2;2-1(3,4)5/h11-21H,7-10,22-23H2,1-6H3;(H,2,3,4,5)/q+1;/p-1
InChIKeyFXWZKFRLIOLSDQ-UHFFFAOYSA-M
MW541.13 g/mol
LogP3.14
Rot. Bonds8

About 1-butyl-2-[3-(1-butyl-3,3-dimethylindol-1-ium-2-yl)prop-2-enylidene]-3,3-dimethylindole perchlorate

1-butyl-2-[3-(1-butyl-3,3-dimethylindol-1-ium-2-yl)prop-2-enylidene]-3,3-dimethylindole perchlorate (PubChem CID 158174998) has the molecular formula C31H41ClN2O4 and a molecular weight of 541.13 g/mol. Its IUPAC name is 1-butyl-2-[3-(1-butyl-3,3-dimethylindol-1-ium-2-yl)prop-2-enylidene]-3,3-dimethylindole perchlorate.

Molecular Properties

Compound Name1-butyl-2-[3-(1-butyl-3,3-dimethylindol-1-ium-2-yl)prop-2-enylidene]-3,3-dimethylindole perchlorate
PubChem CID158174998
Molecular FormulaC31H41ClN2O4
Molecular Weight541.13 g/mol
Exact Mass540.28
IUPAC Name1-butyl-2-[3-(1-butyl-3,3-dimethylindol-1-ium-2-yl)prop-2-enylidene]-3,3-dimethylindole perchlorate
SMILESCCCCN1C(=CC=CC2=[N+](CCCC)c3ccccc3C2(C)C)C(C)(C)c2ccccc21.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C31H41N2.ClHO4/c1-7-9-22-32-26-18-13-11-16-24(26)30(3,4)28(32)20-15-21-29-31(5,6)25-17-12-14-19-27(25)33(29)23-10-8-2;2-1(3,4)5/h11-21H,7-10,22-23H2,1-6H3;(H,2,3,4,5)/q+1;/p-1
InChIKeyFXWZKFRLIOLSDQ-UHFFFAOYSA-M
XLogP3.14
TPSA98.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.13
LogP ≤ 53.14
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

2-[(E,3Z)-3-(3,3-dimethyl-1-octadecylindol-2-ylidene)prop-1-enyl]-1-heptadecyl-3,3-dimethylindol-1-ium perchlorate
CID 10463512
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
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
2-[3-(3,3-dimethyl-1-tetradecylindol-2-ylidene)prop-1-enyl]-1-docosyl-3,3-dimethylindol-1-ium
CID 172916040
(2Z)-1-dodecyl-2-[(E)-3-(1-dodecyl-3,3-dimethylindol-1-ium-2-yl)prop-2-enylidene]-3,3-dimethylindole
CID 6913098
(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
(2E)-2-[(2E,4E)-5-(3,3-dimethyl-1-octadecylindol-1-ium-2-yl)penta-2,4-dienylidene]-3,3-dimethyl-1-octadecylindole bromide
CID 131637555
2-[5-(3,3-dimethyl-1-propylindol-1-ium-2-yl)penta-2,4-dienylidene]-1-hexyl-3,3-dimethylindole
CID 123469576
(2Z)-3-butyl-2-[(2E,4E)-5-(3-butyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]-1,1-dimethylbenzo[e]indole;1-dodecyl-2-[7-(1-dodecyl-3,3-dimethylindol-1-ium-2-yl)hepta-2,4,6-trienylidene]-3,3-dimethylindole;(2Z)-1-dodecyl-2-[(2E,4E)-5-(1-dodecyl-3,3-dimethylindol-1-ium-2-yl)penta-2,4-dienylidene]-3,3-dimethylindole;(2Z)-1-dodecyl-2-[(E)-3-(1-dodecyl-3,3-dimethylindol-1-ium-2-yl)prop-2-enylidene]-3,3-dimethylindole;chloride;triperchlorate
CID 158972867
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
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
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

Frequently Asked Questions

What is the IUPAC name of 1-butyl-2-[3-(1-butyl-3,3-dimethylindol-1-ium-2-yl)prop-2-enylidene]-3,3-dimethylindole perchlorate?
The IUPAC name of 1-butyl-2-[3-(1-butyl-3,3-dimethylindol-1-ium-2-yl)prop-2-enylidene]-3,3-dimethylindole perchlorate (CID 158174998) is 1-butyl-2-[3-(1-butyl-3,3-dimethylindol-1-ium-2-yl)prop-2-enylidene]-3,3-dimethylindole perchlorate.
What is the SMILES notation for 1-butyl-2-[3-(1-butyl-3,3-dimethylindol-1-ium-2-yl)prop-2-enylidene]-3,3-dimethylindole perchlorate?
The canonical SMILES for 1-butyl-2-[3-(1-butyl-3,3-dimethylindol-1-ium-2-yl)prop-2-enylidene]-3,3-dimethylindole perchlorate is CCCCN1C(=CC=CC2=[N+](CCCC)c3ccccc3C2(C)C)C(C)(C)c2ccccc21.[O-][Cl+3]([O-])([O-])[O-].
What is the InChIKey of 1-butyl-2-[3-(1-butyl-3,3-dimethylindol-1-ium-2-yl)prop-2-enylidene]-3,3-dimethylindole perchlorate?
The InChIKey is FXWZKFRLIOLSDQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C31H41N2.ClHO4/c1-7-9-22-32-26-18-13-11-16-24(26)30(3,4)28(32)20-15-21-29-31(5,6)25-17-12-14-19-27(25)33(29)23-10-8-2;2-1(3,4)5/h11-21H,7-10,22-23H2,1-6H3;(H,2,3,4,5)/q+1;/p-1.
What are the key properties of 1-butyl-2-[3-(1-butyl-3,3-dimethylindol-1-ium-2-yl)prop-2-enylidene]-3,3-dimethylindole perchlorate?
1-butyl-2-[3-(1-butyl-3,3-dimethylindol-1-ium-2-yl)prop-2-enylidene]-3,3-dimethylindole perchlorate has a molecular weight of 541.13 g/mol, XLogP of 3.14, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-2-[3-(1-butyl-3,3-dimethylindol-1-ium-2-yl)prop-2-enylidene]-3,3-dimethylindole perchlorate is sourced from PubChem (CID 158174998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).