2-[(E)-2-[(3E)-3-[(2E)-2-(3,3-dimethyl-1-pentylindol-2-ylidene)ethylidene]-2-(4-methylphenoxy)cyclohexen-1-yl]ethenyl]-5-fluoro-1,3,3-trimethylindol-1-ium

C43H50FN2O+ — CID 59266342

IUPAC2-[(E)-2-[(3E)-3-[(2E)-2-(3,3-dimethyl-1-pentylindol-2-ylidene)ethylidene]-2-(4-methylphenoxy)cyclohexen-1-yl]ethenyl]-5-fluoro-1,3,3-trimethylindol-1-ium
SMILESCCCCCN1/C(=C/C=C2\CCCC(/C=C/C3=[N+](C)c4ccc(F)cc4C3(C)C)=C2Oc2ccc(C)cc2)C(C)(C)c2ccccc21
InChIInChI=1S/C43H50FN2O/c1-8-9-12-28-46-38-17-11-10-16-35(38)42(3,4)40(46)27-21-32-15-13-14-31(41(32)47-34-23-18-30(2)19-24-34)20-26-39-43(5,6)36-29-33(44)22-25-37(36)45(39)7/h10-11,16-27,29H,8-9,12-15,28H2,1-7H3/q+1
InChIKeyMIFDZLCOYFVDOB-UHFFFAOYSA-N
MW629.88 g/mol
LogP11.01
Rot. Bonds9

About 2-[(E)-2-[(3E)-3-[(2E)-2-(3,3-dimethyl-1-pentylindol-2-ylidene)ethylidene]-2-(4-methylphenoxy)cyclohexen-1-yl]ethenyl]-5-fluoro-1,3,3-trimethylindol-1-ium

2-[(E)-2-[(3E)-3-[(2E)-2-(3,3-dimethyl-1-pentylindol-2-ylidene)ethylidene]-2-(4-methylphenoxy)cyclohexen-1-yl]ethenyl]-5-fluoro-1,3,3-trimethylindol-1-ium (PubChem CID 59266342) has the molecular formula C43H50FN2O+ and a molecular weight of 629.88 g/mol. Its IUPAC name is 2-[(E)-2-[(3E)-3-[(2E)-2-(3,3-dimethyl-1-pentylindol-2-ylidene)ethylidene]-2-(4-methylphenoxy)cyclohexen-1-yl]ethenyl]-5-fluoro-1,3,3-trimethylindol-1-ium.

Molecular Properties

Compound Name2-[(E)-2-[(3E)-3-[(2E)-2-(3,3-dimethyl-1-pentylindol-2-ylidene)ethylidene]-2-(4-methylphenoxy)cyclohexen-1-yl]ethenyl]-5-fluoro-1,3,3-trimethylindol-1-ium
PubChem CID59266342
Molecular FormulaC43H50FN2O+
Molecular Weight629.88 g/mol
Exact Mass629.39
IUPAC Name2-[(E)-2-[(3E)-3-[(2E)-2-(3,3-dimethyl-1-pentylindol-2-ylidene)ethylidene]-2-(4-methylphenoxy)cyclohexen-1-yl]ethenyl]-5-fluoro-1,3,3-trimethylindol-1-ium
SMILESCCCCCN1/C(=C/C=C2\CCCC(/C=C/C3=[N+](C)c4ccc(F)cc4C3(C)C)=C2Oc2ccc(C)cc2)C(C)(C)c2ccccc21
InChIInChI=1S/C43H50FN2O/c1-8-9-12-28-46-38-17-11-10-16-35(38)42(3,4)40(46)27-21-32-15-13-14-31(41(32)47-34-23-18-30(2)19-24-34)20-26-39-43(5,6)36-29-33(44)22-25-37(36)45(39)7/h10-11,16-27,29H,8-9,12-15,28H2,1-7H3/q+1
InChIKeyMIFDZLCOYFVDOB-UHFFFAOYSA-N
XLogP11.01
TPSA15.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.88
LogP ≤ 511.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-[(3E)-3-[(2E)-2-(3,3-dimethyl-1-pentylindol-2-ylidene)ethylidene]-2-(4-methylphenoxy)cyclohexen-1-yl]ethenyl]-5-fluoro-1,3,3-trimethylindol-1-ium?
The IUPAC name of 2-[(E)-2-[(3E)-3-[(2E)-2-(3,3-dimethyl-1-pentylindol-2-ylidene)ethylidene]-2-(4-methylphenoxy)cyclohexen-1-yl]ethenyl]-5-fluoro-1,3,3-trimethylindol-1-ium (CID 59266342) is 2-[(E)-2-[(3E)-3-[(2E)-2-(3,3-dimethyl-1-pentylindol-2-ylidene)ethylidene]-2-(4-methylphenoxy)cyclohexen-1-yl]ethenyl]-5-fluoro-1,3,3-trimethylindol-1-ium.
What is the SMILES notation for 2-[(E)-2-[(3E)-3-[(2E)-2-(3,3-dimethyl-1-pentylindol-2-ylidene)ethylidene]-2-(4-methylphenoxy)cyclohexen-1-yl]ethenyl]-5-fluoro-1,3,3-trimethylindol-1-ium?
The canonical SMILES for 2-[(E)-2-[(3E)-3-[(2E)-2-(3,3-dimethyl-1-pentylindol-2-ylidene)ethylidene]-2-(4-methylphenoxy)cyclohexen-1-yl]ethenyl]-5-fluoro-1,3,3-trimethylindol-1-ium is CCCCCN1/C(=C/C=C2\CCCC(/C=C/C3=[N+](C)c4ccc(F)cc4C3(C)C)=C2Oc2ccc(C)cc2)C(C)(C)c2ccccc21.
What is the InChIKey of 2-[(E)-2-[(3E)-3-[(2E)-2-(3,3-dimethyl-1-pentylindol-2-ylidene)ethylidene]-2-(4-methylphenoxy)cyclohexen-1-yl]ethenyl]-5-fluoro-1,3,3-trimethylindol-1-ium?
The InChIKey is MIFDZLCOYFVDOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H50FN2O/c1-8-9-12-28-46-38-17-11-10-16-35(38)42(3,4)40(46)27-21-32-15-13-14-31(41(32)47-34-23-18-30(2)19-24-34)20-26-39-43(5,6)36-29-33(44)22-25-37(36)45(39)7/h10-11,16-27,29H,8-9,12-15,28H2,1-7H3/q+1.
What are the key properties of 2-[(E)-2-[(3E)-3-[(2E)-2-(3,3-dimethyl-1-pentylindol-2-ylidene)ethylidene]-2-(4-methylphenoxy)cyclohexen-1-yl]ethenyl]-5-fluoro-1,3,3-trimethylindol-1-ium?
2-[(E)-2-[(3E)-3-[(2E)-2-(3,3-dimethyl-1-pentylindol-2-ylidene)ethylidene]-2-(4-methylphenoxy)cyclohexen-1-yl]ethenyl]-5-fluoro-1,3,3-trimethylindol-1-ium has a molecular weight of 629.88 g/mol, XLogP of 11.01, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-[(3E)-3-[(2E)-2-(3,3-dimethyl-1-pentylindol-2-ylidene)ethylidene]-2-(4-methylphenoxy)cyclohexen-1-yl]ethenyl]-5-fluoro-1,3,3-trimethylindol-1-ium is sourced from PubChem (CID 59266342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).