methyl 2-[(E)-2-[4-(diethylamino)phenyl]ethenyl]-1,3,3-trimethylindol-1-ium-5-carboxylate iodide

C25H31IN2O2 — CID 45489366

IUPACmethyl 2-[(E)-2-[4-(diethylamino)phenyl]ethenyl]-1,3,3-trimethylindol-1-ium-5-carboxylate iodide
SMILESCCN(CC)c1ccc(/C=C/C2=[N+](C)c3ccc(C(=O)OC)cc3C2(C)C)cc1.[I-]
InChIInChI=1S/C25H31N2O2.HI/c1-7-27(8-2)20-13-9-18(10-14-20)11-16-23-25(3,4)21-17-19(24(28)29-6)12-15-22(21)26(23)5;/h9-17H,7-8H2,1-6H3;1H/q+1;/p-1
InChIKeyIMKHFMJNQKXONC-UHFFFAOYSA-M
MW518.44 g/mol
LogP2.04
Rot. Bonds6

About methyl 2-[(E)-2-[4-(diethylamino)phenyl]ethenyl]-1,3,3-trimethylindol-1-ium-5-carboxylate iodide

methyl 2-[(E)-2-[4-(diethylamino)phenyl]ethenyl]-1,3,3-trimethylindol-1-ium-5-carboxylate iodide (PubChem CID 45489366) has the molecular formula C25H31IN2O2 and a molecular weight of 518.44 g/mol. Its IUPAC name is methyl 2-[(E)-2-[4-(diethylamino)phenyl]ethenyl]-1,3,3-trimethylindol-1-ium-5-carboxylate iodide.

Molecular Properties

Compound Namemethyl 2-[(E)-2-[4-(diethylamino)phenyl]ethenyl]-1,3,3-trimethylindol-1-ium-5-carboxylate iodide
PubChem CID45489366
Molecular FormulaC25H31IN2O2
Molecular Weight518.44 g/mol
Exact Mass518.14
IUPAC Namemethyl 2-[(E)-2-[4-(diethylamino)phenyl]ethenyl]-1,3,3-trimethylindol-1-ium-5-carboxylate iodide
SMILESCCN(CC)c1ccc(/C=C/C2=[N+](C)c3ccc(C(=O)OC)cc3C2(C)C)cc1.[I-]
InChIInChI=1S/C25H31N2O2.HI/c1-7-27(8-2)20-13-9-18(10-14-20)11-16-23-25(3,4)21-17-19(24(28)29-6)12-15-22(21)26(23)5;/h9-17H,7-8H2,1-6H3;1H/q+1;/p-1
InChIKeyIMKHFMJNQKXONC-UHFFFAOYSA-M
XLogP2.04
TPSA32.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.44
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(E)-2-[4-(diethylamino)phenyl]ethenyl]-1,3,3-trimethylindol-1-ium-5-carboxylate iodide?
The IUPAC name of methyl 2-[(E)-2-[4-(diethylamino)phenyl]ethenyl]-1,3,3-trimethylindol-1-ium-5-carboxylate iodide (CID 45489366) is methyl 2-[(E)-2-[4-(diethylamino)phenyl]ethenyl]-1,3,3-trimethylindol-1-ium-5-carboxylate iodide.
What is the SMILES notation for methyl 2-[(E)-2-[4-(diethylamino)phenyl]ethenyl]-1,3,3-trimethylindol-1-ium-5-carboxylate iodide?
The canonical SMILES for methyl 2-[(E)-2-[4-(diethylamino)phenyl]ethenyl]-1,3,3-trimethylindol-1-ium-5-carboxylate iodide is CCN(CC)c1ccc(/C=C/C2=[N+](C)c3ccc(C(=O)OC)cc3C2(C)C)cc1.[I-].
What is the InChIKey of methyl 2-[(E)-2-[4-(diethylamino)phenyl]ethenyl]-1,3,3-trimethylindol-1-ium-5-carboxylate iodide?
The InChIKey is IMKHFMJNQKXONC-UHFFFAOYSA-M. The full InChI is InChI=1S/C25H31N2O2.HI/c1-7-27(8-2)20-13-9-18(10-14-20)11-16-23-25(3,4)21-17-19(24(28)29-6)12-15-22(21)26(23)5;/h9-17H,7-8H2,1-6H3;1H/q+1;/p-1.
What are the key properties of methyl 2-[(E)-2-[4-(diethylamino)phenyl]ethenyl]-1,3,3-trimethylindol-1-ium-5-carboxylate iodide?
methyl 2-[(E)-2-[4-(diethylamino)phenyl]ethenyl]-1,3,3-trimethylindol-1-ium-5-carboxylate iodide has a molecular weight of 518.44 g/mol, XLogP of 2.04, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(E)-2-[4-(diethylamino)phenyl]ethenyl]-1,3,3-trimethylindol-1-ium-5-carboxylate iodide is sourced from PubChem (CID 45489366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).