1-ethyl-2-[(E)-2-[3-[(E)-2-(1-ethyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-4-propan-2-yloxycyclohexa-2,5-dien-1-yl]ethenyl]-3,3-dimethylindol-1-ium

C37H46N2O+2 — CID 129198396

IUPAC1-ethyl-2-[(E)-2-[3-[(E)-2-(1-ethyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-4-propan-2-yloxycyclohexa-2,5-dien-1-yl]ethenyl]-3,3-dimethylindol-1-ium
SMILESCC[N+]1=C(/C=C/C2=CC(/C=C/C3=[N+](CC)c4ccccc4C3(C)C)C=CC2OC(C)C)C(C)(C)c2ccccc21
InChIInChI=1S/C37H46N2O/c1-9-38-31-17-13-11-15-29(31)36(5,6)34(38)23-20-27-19-22-33(40-26(3)4)28(25-27)21-24-35-37(7,8)30-16-12-14-18-32(30)39(35)10-2/h11-27,33H,9-10H2,1-8H3/q+2/b23-20+,24-21+
InChIKeyOMEYHGVLOBKNOH-GKXZNNNVSA-N
MW534.79 g/mol
LogP8.20
Rot. Bonds8

About 1-ethyl-2-[(E)-2-[3-[(E)-2-(1-ethyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-4-propan-2-yloxycyclohexa-2,5-dien-1-yl]ethenyl]-3,3-dimethylindol-1-ium

1-ethyl-2-[(E)-2-[3-[(E)-2-(1-ethyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-4-propan-2-yloxycyclohexa-2,5-dien-1-yl]ethenyl]-3,3-dimethylindol-1-ium (PubChem CID 129198396) has the molecular formula C37H46N2O+2 and a molecular weight of 534.79 g/mol. Its IUPAC name is 1-ethyl-2-[(E)-2-[3-[(E)-2-(1-ethyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-4-propan-2-yloxycyclohexa-2,5-dien-1-yl]ethenyl]-3,3-dimethylindol-1-ium.

Molecular Properties

Compound Name1-ethyl-2-[(E)-2-[3-[(E)-2-(1-ethyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-4-propan-2-yloxycyclohexa-2,5-dien-1-yl]ethenyl]-3,3-dimethylindol-1-ium
PubChem CID129198396
Molecular FormulaC37H46N2O+2
Molecular Weight534.79 g/mol
Exact Mass534.36
IUPAC Name1-ethyl-2-[(E)-2-[3-[(E)-2-(1-ethyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-4-propan-2-yloxycyclohexa-2,5-dien-1-yl]ethenyl]-3,3-dimethylindol-1-ium
SMILESCC[N+]1=C(/C=C/C2=CC(/C=C/C3=[N+](CC)c4ccccc4C3(C)C)C=CC2OC(C)C)C(C)(C)c2ccccc21
InChIInChI=1S/C37H46N2O/c1-9-38-31-17-13-11-15-29(31)36(5,6)34(38)23-20-27-19-22-33(40-26(3)4)28(25-27)21-24-35-37(7,8)30-16-12-14-18-32(30)39(35)10-2/h11-27,33H,9-10H2,1-8H3/q+2/b23-20+,24-21+
InChIKeyOMEYHGVLOBKNOH-GKXZNNNVSA-N
XLogP8.20
TPSA15.25 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.79
LogP ≤ 58.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-ethyl-2-[(E)-2-[4-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]ethenyl]-3,3-dimethylindol-1-ium
CID 146012665
2-[(E,3E)-3-(3,3-dimethyl-1H-indol-1-ium-2-ylidene)prop-1-enyl]-1-ethyl-3,3-dimethylindol-1-ium
CID 156719312
1-ethyl-2-[(1-ethyl-3,3-dimethyl-1H-inden-2-ylidene)methyl]-3,3-dimethylindol-1-ium
CID 72540334
(2Z)-1-ethyl-2-[(1-ethyl-3,3-dimethylindol-1-ium-2-yl)methylidene]-3,3-dimethylindole
CID 59197364
4-[2-[1-[3-[2-[2-[4-(diethylamino)phenyl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]propyl]-3,3-dimethylindol-1-ium-2-yl]ethenyl]-N,N-diethylaniline
CID 59383266
1,3,3-trimethyl-2-[(E)-3-methylbut-1-enyl]indol-1-ium
CID 147182916
3,3-dimethyl-1-(2-phenoxyethyl)-2-(2-pyridin-2-ylethenyl)indol-1-ium
CID 59693526
2-[2-[2-chloro-3-[2-(1-ethyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1-(1-methoxyethyl)-3,3-dimethylindole
CID 173494236
2-[2-[2-chloro-3-[2-(1-ethyl-3,3-dimethyl-1H-inden-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-1-ethyl-3,3-dimethylindol-1-ium
CID 59062109
2-(1-ethyl-3,3-dimethylindol-1-ium-2-yl)-N-(2-methoxyphenyl)propan-1-imine
CID 90966746
N-[(E)-2-(3,3-dimethyl-1-propylindol-1-ium-2-yl)ethenyl]aniline hexafluorophosphate
CID 161264270
1-butyl-3,3-dimethyl-2-[(E)-2-(4-pyrrolidin-1-ylphenyl)ethenyl]indol-1-ium
CID 23534262

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[(E)-2-[3-[(E)-2-(1-ethyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-4-propan-2-yloxycyclohexa-2,5-dien-1-yl]ethenyl]-3,3-dimethylindol-1-ium?
The IUPAC name of 1-ethyl-2-[(E)-2-[3-[(E)-2-(1-ethyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-4-propan-2-yloxycyclohexa-2,5-dien-1-yl]ethenyl]-3,3-dimethylindol-1-ium (CID 129198396) is 1-ethyl-2-[(E)-2-[3-[(E)-2-(1-ethyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-4-propan-2-yloxycyclohexa-2,5-dien-1-yl]ethenyl]-3,3-dimethylindol-1-ium.
What is the SMILES notation for 1-ethyl-2-[(E)-2-[3-[(E)-2-(1-ethyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-4-propan-2-yloxycyclohexa-2,5-dien-1-yl]ethenyl]-3,3-dimethylindol-1-ium?
The canonical SMILES for 1-ethyl-2-[(E)-2-[3-[(E)-2-(1-ethyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-4-propan-2-yloxycyclohexa-2,5-dien-1-yl]ethenyl]-3,3-dimethylindol-1-ium is CC[N+]1=C(/C=C/C2=CC(/C=C/C3=[N+](CC)c4ccccc4C3(C)C)C=CC2OC(C)C)C(C)(C)c2ccccc21.
What is the InChIKey of 1-ethyl-2-[(E)-2-[3-[(E)-2-(1-ethyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-4-propan-2-yloxycyclohexa-2,5-dien-1-yl]ethenyl]-3,3-dimethylindol-1-ium?
The InChIKey is OMEYHGVLOBKNOH-GKXZNNNVSA-N. The full InChI is InChI=1S/C37H46N2O/c1-9-38-31-17-13-11-15-29(31)36(5,6)34(38)23-20-27-19-22-33(40-26(3)4)28(25-27)21-24-35-37(7,8)30-16-12-14-18-32(30)39(35)10-2/h11-27,33H,9-10H2,1-8H3/q+2/b23-20+,24-21+.
What are the key properties of 1-ethyl-2-[(E)-2-[3-[(E)-2-(1-ethyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-4-propan-2-yloxycyclohexa-2,5-dien-1-yl]ethenyl]-3,3-dimethylindol-1-ium?
1-ethyl-2-[(E)-2-[3-[(E)-2-(1-ethyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-4-propan-2-yloxycyclohexa-2,5-dien-1-yl]ethenyl]-3,3-dimethylindol-1-ium has a molecular weight of 534.79 g/mol, XLogP of 8.20, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[(E)-2-[3-[(E)-2-(1-ethyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-4-propan-2-yloxycyclohexa-2,5-dien-1-yl]ethenyl]-3,3-dimethylindol-1-ium is sourced from PubChem (CID 129198396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).