1-ethyl-2-[(1-ethyl-3,3-dimethyl-1H-inden-2-ylidene)methyl]-3,3-dimethylindol-1-ium

C26H32N+ — CID 72540334

IUPAC1-ethyl-2-[(1-ethyl-3,3-dimethyl-1H-inden-2-ylidene)methyl]-3,3-dimethylindol-1-ium
SMILESCCC1C(=CC2=[N+](CC)c3ccccc3C2(C)C)C(C)(C)c2ccccc21
InChIInChI=1S/C26H32N/c1-7-18-19-13-9-10-14-20(19)25(3,4)22(18)17-24-26(5,6)21-15-11-12-16-23(21)27(24)8-2/h9-18H,7-8H2,1-6H3/q+1
InChIKeyRDDOKATUCJKOJA-UHFFFAOYSA-N
MW358.55 g/mol
LogP6.49
Rot. Bonds3

About 1-ethyl-2-[(1-ethyl-3,3-dimethyl-1H-inden-2-ylidene)methyl]-3,3-dimethylindol-1-ium

1-ethyl-2-[(1-ethyl-3,3-dimethyl-1H-inden-2-ylidene)methyl]-3,3-dimethylindol-1-ium (PubChem CID 72540334) has the molecular formula C26H32N+ and a molecular weight of 358.55 g/mol. Its IUPAC name is 1-ethyl-2-[(1-ethyl-3,3-dimethyl-1H-inden-2-ylidene)methyl]-3,3-dimethylindol-1-ium.

Molecular Properties

Compound Name1-ethyl-2-[(1-ethyl-3,3-dimethyl-1H-inden-2-ylidene)methyl]-3,3-dimethylindol-1-ium
PubChem CID72540334
Molecular FormulaC26H32N+
Molecular Weight358.55 g/mol
Exact Mass358.25
IUPAC Name1-ethyl-2-[(1-ethyl-3,3-dimethyl-1H-inden-2-ylidene)methyl]-3,3-dimethylindol-1-ium
SMILESCCC1C(=CC2=[N+](CC)c3ccccc3C2(C)C)C(C)(C)c2ccccc21
InChIInChI=1S/C26H32N/c1-7-18-19-13-9-10-14-20(19)25(3,4)22(18)17-24-26(5,6)21-15-11-12-16-23(21)27(24)8-2/h9-18H,7-8H2,1-6H3/q+1
InChIKeyRDDOKATUCJKOJA-UHFFFAOYSA-N
XLogP6.49
TPSA3.01 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.55
LogP ≤ 56.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 1-ethyl-2-[(1-ethyl-3,3-dimethyl-1H-inden-2-ylidene)methyl]-3,3-dimethylindol-1-ium with MolForge

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Related Compounds

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
1-ethyl-2-[(E,3Z)-3-(1-ethyl-5-hydroxy-3,3-dimethyl-1H-inden-2-ylidene)prop-1-enyl]-3,3-dimethylindol-1-ium-5-ol
CID 167693589
(2Z)-1-ethyl-2-[(1-ethyl-3,3-dimethylindol-1-ium-2-yl)methylidene]-3,3-dimethylindole
CID 59197364
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
(4Z)-4-[(1-ethyl-3,3-dimethylindol-1-ium-2-yl)methylidene]-2-[(Z)-(1-ethyl-3,3-dimethylindol-2-ylidene)methyl]-3-oxocyclobuten-1-olate
CID 14954117
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
2-(1-ethyl-3,3-dimethylindol-1-ium-2-yl)-N-(2-methoxyphenyl)propan-1-imine
CID 90966746
4-[(1-butyl-3,3-dimethylindol-1-ium-2-yl)methylidene]-2-[[3-[(1-butyl-3,3-dimethylindol-1-ium-2-yl)methylidene]-2-hydroxy-4-oxocyclobuten-1-yl]methyl]-3-hydroxycyclobut-2-en-1-one
CID 162049389
2-ethylidene-3,3-dimethyl-1a,7b-dihydro-1H-cyclopropa[a]naphthalene
CID 123196615
6-[2-[5-(1-butyl-3,3-dimethylindol-1-ium-2-yl)penta-2,4-dienylidene]-3,3-dimethyl-5-sulfo-1H-inden-1-yl]hexanoic acid
CID 90899108
1-ethyl-3,3-dimethyl-2-[(E)-2-(6-prop-2-ynoxy-2,3,4,9-tetrahydro-1H-xanthen-4-yl)ethenyl]indol-1-ium
CID 102191644

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[(1-ethyl-3,3-dimethyl-1H-inden-2-ylidene)methyl]-3,3-dimethylindol-1-ium?
The IUPAC name of 1-ethyl-2-[(1-ethyl-3,3-dimethyl-1H-inden-2-ylidene)methyl]-3,3-dimethylindol-1-ium (CID 72540334) is 1-ethyl-2-[(1-ethyl-3,3-dimethyl-1H-inden-2-ylidene)methyl]-3,3-dimethylindol-1-ium.
What is the SMILES notation for 1-ethyl-2-[(1-ethyl-3,3-dimethyl-1H-inden-2-ylidene)methyl]-3,3-dimethylindol-1-ium?
The canonical SMILES for 1-ethyl-2-[(1-ethyl-3,3-dimethyl-1H-inden-2-ylidene)methyl]-3,3-dimethylindol-1-ium is CCC1C(=CC2=[N+](CC)c3ccccc3C2(C)C)C(C)(C)c2ccccc21.
What is the InChIKey of 1-ethyl-2-[(1-ethyl-3,3-dimethyl-1H-inden-2-ylidene)methyl]-3,3-dimethylindol-1-ium?
The InChIKey is RDDOKATUCJKOJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N/c1-7-18-19-13-9-10-14-20(19)25(3,4)22(18)17-24-26(5,6)21-15-11-12-16-23(21)27(24)8-2/h9-18H,7-8H2,1-6H3/q+1.
What are the key properties of 1-ethyl-2-[(1-ethyl-3,3-dimethyl-1H-inden-2-ylidene)methyl]-3,3-dimethylindol-1-ium?
1-ethyl-2-[(1-ethyl-3,3-dimethyl-1H-inden-2-ylidene)methyl]-3,3-dimethylindol-1-ium has a molecular weight of 358.55 g/mol, XLogP of 6.49, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[(1-ethyl-3,3-dimethyl-1H-inden-2-ylidene)methyl]-3,3-dimethylindol-1-ium is sourced from PubChem (CID 72540334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).