1,3-dibutyl-2-[3-[1,1-dimethyl-3-(2,2,2-trifluoroethyl)benzo[e]indol-2-ylidene]prop-1-enyl]imidazo[4,5-b]quinoxalin-3-ium

C36H39F3N5+ — CID 59041198

IUPAC1,3-dibutyl-2-[3-[1,1-dimethyl-3-(2,2,2-trifluoroethyl)benzo[e]indol-2-ylidene]prop-1-enyl]imidazo[4,5-b]quinoxalin-3-ium
SMILESCCCCn1c(C=CC=C2N(CC(F)(F)F)c3ccc4ccccc4c3C2(C)C)[n+](CCCC)c2nc3ccccc3nc21
InChIInChI=1S/C36H39F3N5/c1-5-7-22-42-31(43(23-8-6-2)34-33(42)40-27-16-11-12-17-28(27)41-34)19-13-18-30-35(3,4)32-26-15-10-9-14-25(26)20-21-29(32)44(30)24-36(37,38)39/h9-21H,5-8,22-24H2,1-4H3/q+1
InChIKeyMZFQHOPXFUPEHL-UHFFFAOYSA-N
MW598.74 g/mol
LogP8.88
Rot. Bonds9

About 1,3-dibutyl-2-[3-[1,1-dimethyl-3-(2,2,2-trifluoroethyl)benzo[e]indol-2-ylidene]prop-1-enyl]imidazo[4,5-b]quinoxalin-3-ium

1,3-dibutyl-2-[3-[1,1-dimethyl-3-(2,2,2-trifluoroethyl)benzo[e]indol-2-ylidene]prop-1-enyl]imidazo[4,5-b]quinoxalin-3-ium (PubChem CID 59041198) has the molecular formula C36H39F3N5+ and a molecular weight of 598.74 g/mol. Its IUPAC name is 1,3-dibutyl-2-[3-[1,1-dimethyl-3-(2,2,2-trifluoroethyl)benzo[e]indol-2-ylidene]prop-1-enyl]imidazo[4,5-b]quinoxalin-3-ium.

Molecular Properties

Compound Name1,3-dibutyl-2-[3-[1,1-dimethyl-3-(2,2,2-trifluoroethyl)benzo[e]indol-2-ylidene]prop-1-enyl]imidazo[4,5-b]quinoxalin-3-ium
PubChem CID59041198
Molecular FormulaC36H39F3N5+
Molecular Weight598.74 g/mol
Exact Mass598.32
IUPAC Name1,3-dibutyl-2-[3-[1,1-dimethyl-3-(2,2,2-trifluoroethyl)benzo[e]indol-2-ylidene]prop-1-enyl]imidazo[4,5-b]quinoxalin-3-ium
SMILESCCCCn1c(C=CC=C2N(CC(F)(F)F)c3ccc4ccccc4c3C2(C)C)[n+](CCCC)c2nc3ccccc3nc21
InChIInChI=1S/C36H39F3N5/c1-5-7-22-42-31(43(23-8-6-2)34-33(42)40-27-16-11-12-17-28(27)41-34)19-13-18-30-35(3,4)32-26-15-10-9-14-25(26)20-21-29(32)44(30)24-36(37,38)39/h9-21H,5-8,22-24H2,1-4H3/q+1
InChIKeyMZFQHOPXFUPEHL-UHFFFAOYSA-N
XLogP8.88
TPSA37.83 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.74
LogP ≤ 58.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

B 220
CID 130705
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CID 86566539
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CID 141370316

Frequently Asked Questions

What is the IUPAC name of 1,3-dibutyl-2-[3-[1,1-dimethyl-3-(2,2,2-trifluoroethyl)benzo[e]indol-2-ylidene]prop-1-enyl]imidazo[4,5-b]quinoxalin-3-ium?
The IUPAC name of 1,3-dibutyl-2-[3-[1,1-dimethyl-3-(2,2,2-trifluoroethyl)benzo[e]indol-2-ylidene]prop-1-enyl]imidazo[4,5-b]quinoxalin-3-ium (CID 59041198) is 1,3-dibutyl-2-[3-[1,1-dimethyl-3-(2,2,2-trifluoroethyl)benzo[e]indol-2-ylidene]prop-1-enyl]imidazo[4,5-b]quinoxalin-3-ium.
What is the SMILES notation for 1,3-dibutyl-2-[3-[1,1-dimethyl-3-(2,2,2-trifluoroethyl)benzo[e]indol-2-ylidene]prop-1-enyl]imidazo[4,5-b]quinoxalin-3-ium?
The canonical SMILES for 1,3-dibutyl-2-[3-[1,1-dimethyl-3-(2,2,2-trifluoroethyl)benzo[e]indol-2-ylidene]prop-1-enyl]imidazo[4,5-b]quinoxalin-3-ium is CCCCn1c(C=CC=C2N(CC(F)(F)F)c3ccc4ccccc4c3C2(C)C)[n+](CCCC)c2nc3ccccc3nc21.
What is the InChIKey of 1,3-dibutyl-2-[3-[1,1-dimethyl-3-(2,2,2-trifluoroethyl)benzo[e]indol-2-ylidene]prop-1-enyl]imidazo[4,5-b]quinoxalin-3-ium?
The InChIKey is MZFQHOPXFUPEHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H39F3N5/c1-5-7-22-42-31(43(23-8-6-2)34-33(42)40-27-16-11-12-17-28(27)41-34)19-13-18-30-35(3,4)32-26-15-10-9-14-25(26)20-21-29(32)44(30)24-36(37,38)39/h9-21H,5-8,22-24H2,1-4H3/q+1.
What are the key properties of 1,3-dibutyl-2-[3-[1,1-dimethyl-3-(2,2,2-trifluoroethyl)benzo[e]indol-2-ylidene]prop-1-enyl]imidazo[4,5-b]quinoxalin-3-ium?
1,3-dibutyl-2-[3-[1,1-dimethyl-3-(2,2,2-trifluoroethyl)benzo[e]indol-2-ylidene]prop-1-enyl]imidazo[4,5-b]quinoxalin-3-ium has a molecular weight of 598.74 g/mol, XLogP of 8.88, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dibutyl-2-[3-[1,1-dimethyl-3-(2,2,2-trifluoroethyl)benzo[e]indol-2-ylidene]prop-1-enyl]imidazo[4,5-b]quinoxalin-3-ium is sourced from PubChem (CID 59041198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).