[2-[(E,4Z)-2-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-4-(1,3,3-trimethylindol-2-ylidene)but-2-enoyl]phenyl] acetate

C36H37N2O3+ — CID 45155773

IUPAC[2-[(E,4Z)-2-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-4-(1,3,3-trimethylindol-2-ylidene)but-2-enoyl]phenyl] acetate
SMILESCC(=O)Oc1ccccc1C(=O)C(/C=C/C1=[N+](C)c2ccccc2C1(C)C)=C/C=C1\N(C)c2ccccc2C1(C)C
InChIInChI=1S/C36H37N2O3/c1-24(39)41-31-19-13-8-14-26(31)34(40)25(20-22-32-35(2,3)27-15-9-11-17-29(27)37(32)6)21-23-33-36(4,5)28-16-10-12-18-30(28)38(33)7/h8-23H,1-7H3/q+1
InChIKeyCFEHSYOPBAQBRQ-UHFFFAOYSA-N
MW545.70 g/mol
LogP7.29
Rot. Bonds6

About [2-[(E,4Z)-2-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-4-(1,3,3-trimethylindol-2-ylidene)but-2-enoyl]phenyl] acetate

[2-[(E,4Z)-2-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-4-(1,3,3-trimethylindol-2-ylidene)but-2-enoyl]phenyl] acetate (PubChem CID 45155773) has the molecular formula C36H37N2O3+ and a molecular weight of 545.70 g/mol. Its IUPAC name is [2-[(E,4Z)-2-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-4-(1,3,3-trimethylindol-2-ylidene)but-2-enoyl]phenyl] acetate.

Molecular Properties

Compound Name[2-[(E,4Z)-2-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-4-(1,3,3-trimethylindol-2-ylidene)but-2-enoyl]phenyl] acetate
PubChem CID45155773
Molecular FormulaC36H37N2O3+
Molecular Weight545.70 g/mol
Exact Mass545.28
IUPAC Name[2-[(E,4Z)-2-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-4-(1,3,3-trimethylindol-2-ylidene)but-2-enoyl]phenyl] acetate
SMILESCC(=O)Oc1ccccc1C(=O)C(/C=C/C1=[N+](C)c2ccccc2C1(C)C)=C/C=C1\N(C)c2ccccc2C1(C)C
InChIInChI=1S/C36H37N2O3/c1-24(39)41-31-19-13-8-14-26(31)34(40)25(20-22-32-35(2,3)27-15-9-11-17-29(27)37(32)6)21-23-33-36(4,5)28-16-10-12-18-30(28)38(33)7/h8-23H,1-7H3/q+1
InChIKeyCFEHSYOPBAQBRQ-UHFFFAOYSA-N
XLogP7.29
TPSA49.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.70
LogP ≤ 57.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

2-[3-fluoro-5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]-1,3,3-trimethylindole
CID 123315437
4-[2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-6-(1,3,3-trimethylindol-2-ylidene)hex-4-en-1-ol
CID 57351960
methane;1,3,3-trimethyl-2-[3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]indole;iodide
CID 160920219
1,3,3-trimethyl-2-[7-(1,3,3-trimethylindol-1-ium-2-yl)hepta-2,4,6-trienylidene]indole chloride
CID 73182634
2-[3-[5,5-dimethyl-3-[4-(1,3,3-trimethylindol-1-ium-2-yl)but-3-en-2-ylidene]cyclohexen-1-yl]but-2-enylidene]-1,3,3-trimethylindole perchlorate
CID 71430739
tert-butyl N-methyl-N-[1-(1,3,3-trimethylindol-1-ium-2-yl)-7-(1,3,3-trimethylindol-2-ylidene)hepta-1,3,5-trien-4-yl]carbamate
CID 72538738
methyl sulfate;(2Z)-1,3,3-trimethyl-2-[(2E,4E,6E)-7-(1,3,3-trimethylindol-1-ium-2-yl)hepta-2,4,6-trienylidene]indole
CID 23633209
methyl 1,3,3-trimethyl-2-[3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]indole-5-carboxylate
CID 3399589
[2-[(E,4E)-2-[(E)-2-(3-methyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-4-(3-methyl-1,3-benzothiazol-2-ylidene)but-2-enoyl]phenyl] acetate
CID 45155775
(2E)-2-[(2E)-2-[2-methoxy-3-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-1,3,3-trimethylindole
CID 44669407
(2Z)-1,3,3-trimethyl-2-[(2E)-2-[3-[(Z)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-2H-pyran-5-ylidene]ethylidene]indole
CID 119080058
(2Z)-2-[(2E)-2-[2-chloro-3-[2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,3,3-trimethylindole
CID 171138355

Frequently Asked Questions

What is the IUPAC name of [2-[(E,4Z)-2-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-4-(1,3,3-trimethylindol-2-ylidene)but-2-enoyl]phenyl] acetate?
The IUPAC name of [2-[(E,4Z)-2-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-4-(1,3,3-trimethylindol-2-ylidene)but-2-enoyl]phenyl] acetate (CID 45155773) is [2-[(E,4Z)-2-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-4-(1,3,3-trimethylindol-2-ylidene)but-2-enoyl]phenyl] acetate.
What is the SMILES notation for [2-[(E,4Z)-2-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-4-(1,3,3-trimethylindol-2-ylidene)but-2-enoyl]phenyl] acetate?
The canonical SMILES for [2-[(E,4Z)-2-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-4-(1,3,3-trimethylindol-2-ylidene)but-2-enoyl]phenyl] acetate is CC(=O)Oc1ccccc1C(=O)C(/C=C/C1=[N+](C)c2ccccc2C1(C)C)=C/C=C1\N(C)c2ccccc2C1(C)C.
What is the InChIKey of [2-[(E,4Z)-2-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-4-(1,3,3-trimethylindol-2-ylidene)but-2-enoyl]phenyl] acetate?
The InChIKey is CFEHSYOPBAQBRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H37N2O3/c1-24(39)41-31-19-13-8-14-26(31)34(40)25(20-22-32-35(2,3)27-15-9-11-17-29(27)37(32)6)21-23-33-36(4,5)28-16-10-12-18-30(28)38(33)7/h8-23H,1-7H3/q+1.
What are the key properties of [2-[(E,4Z)-2-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-4-(1,3,3-trimethylindol-2-ylidene)but-2-enoyl]phenyl] acetate?
[2-[(E,4Z)-2-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-4-(1,3,3-trimethylindol-2-ylidene)but-2-enoyl]phenyl] acetate has a molecular weight of 545.70 g/mol, XLogP of 7.29, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(E,4Z)-2-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-4-(1,3,3-trimethylindol-2-ylidene)but-2-enoyl]phenyl] acetate is sourced from PubChem (CID 45155773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).