3-ethyl-1,1-dimethyl-2-[(1E,3E)-7-methyl-7-(2H-naphthalen-2-id-1-yl)octa-1,3,5-trienyl]benzo[e]indol-3-ium;neodymium

C35H34NNd- — CID 153394178

IUPAC3-ethyl-1,1-dimethyl-2-[(1E,3E)-7-methyl-7-(2H-naphthalen-2-id-1-yl)octa-1,3,5-trienyl]benzo[e]indol-3-ium;neodymium
SMILESCC[N+]1=C(/C=C/C=C/C=[C-]/C(C)(C)c2[c-]ccc3ccccc23)C(C)(C)c2c1ccc1ccccc21.[Nd]
InChIInChI=1S/C35H34N.Nd/c1-6-36-31-24-23-27-17-11-13-20-29(27)33(31)35(4,5)32(36)22-9-7-8-14-25-34(2,3)30-21-15-18-26-16-10-12-19-28(26)30;/h7-20,22-24H,6H2,1-5H3;/q-1;/b8-7+,22-9+;
InChIKeyHHULXNDLMALNJT-LBNMIHITSA-N
MW612.90 g/mol
LogP8.64
Rot. Bonds6

About 3-ethyl-1,1-dimethyl-2-[(1E,3E)-7-methyl-7-(2H-naphthalen-2-id-1-yl)octa-1,3,5-trienyl]benzo[e]indol-3-ium;neodymium

3-ethyl-1,1-dimethyl-2-[(1E,3E)-7-methyl-7-(2H-naphthalen-2-id-1-yl)octa-1,3,5-trienyl]benzo[e]indol-3-ium;neodymium (PubChem CID 153394178) has the molecular formula C35H34NNd- and a molecular weight of 612.90 g/mol. Its IUPAC name is 3-ethyl-1,1-dimethyl-2-[(1E,3E)-7-methyl-7-(2H-naphthalen-2-id-1-yl)octa-1,3,5-trienyl]benzo[e]indol-3-ium;neodymium.

Molecular Properties

Compound Name3-ethyl-1,1-dimethyl-2-[(1E,3E)-7-methyl-7-(2H-naphthalen-2-id-1-yl)octa-1,3,5-trienyl]benzo[e]indol-3-ium;neodymium
PubChem CID153394178
Molecular FormulaC35H34NNd-
Molecular Weight612.90 g/mol
Exact Mass610.18
IUPAC Name3-ethyl-1,1-dimethyl-2-[(1E,3E)-7-methyl-7-(2H-naphthalen-2-id-1-yl)octa-1,3,5-trienyl]benzo[e]indol-3-ium;neodymium
SMILESCC[N+]1=C(/C=C/C=C/C=[C-]/C(C)(C)c2[c-]ccc3ccccc23)C(C)(C)c2c1ccc1ccccc21.[Nd]
InChIInChI=1S/C35H34N.Nd/c1-6-36-31-24-23-27-17-11-13-20-29(27)33(31)35(4,5)32(36)22-9-7-8-14-25-34(2,3)30-21-15-18-26-16-10-12-19-28(26)30;/h7-20,22-24H,6H2,1-5H3;/q-1;/b8-7+,22-9+;
InChIKeyHHULXNDLMALNJT-LBNMIHITSA-N
XLogP8.64
TPSA3.01 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.90
LogP ≤ 58.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

N-[(1E,3E,5E)-6-(3-ethyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)hexa-1,3,5-trienyl]-N-phenylacetamide
CID 135979530
N-[(1E,3E)-4-(3-ethyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)buta-1,3-dienyl]-N-phenylacetamide
CID 136645914
4-[2-(3-ethyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-N,N-dimethylaniline iodide
CID 159329200
2-[(E)-2-(2,3-dihydro-1H-indol-5-yl)ethenyl]-3-ethyl-1,1-dimethylbenzo[e]indol-3-ium
CID 169493131
2-[(E,3Z)-3-(1,1-dimethyl-3H-benzo[e]indol-2-ylidene)prop-1-enyl]-1,1,3-trimethylbenzo[e]indol-3-ium
CID 59032537
(2E)-2-[(2E,4E)-5-[1,1-dimethyl-3-(3-methylbutyl)benzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1,1-dimethyl-3-(3-methylbutyl)benzo[e]indole
CID 58151702
3-[(2E)-2-[(2E,4E)-5-[3-(3-hydroxypropyl)-1,1-dimethylbenzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1,1-dimethylbenzo[e]indol-3-yl]propan-1-ol
CID 177398297
[(2E)-2-[(2E,4E)-5-[1,1-dimethyl-3-(sulfomethyl)benzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1,1-dimethylbenzo[e]indol-3-yl]methanesulfonic acid
CID 21028492
2-[7-[1,1-dimethyl-3-(3-methylbutyl)benzo[e]indol-3-ium-2-yl]hepta-2,4,6-trienylidene]-1,1-dimethyl-3-(3-methylbutyl)benzo[e]indole
CID 76689767
[2-[5-[1,1-dimethyl-3-(sulfonatomethyl)benzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1,1-dimethylbenzo[e]indol-3-yl]methanesulfonate
CID 58648831
3-ethyl-2-[3-(1-ethyl-3,5-dimethyl-3-prop-2-enylindol-2-ylidene)prop-1-enyl]-1,1-dimethylbenzo[e]indol-3-ium
CID 72531139
(2E)-1,1-dimethyl-3-propyl-2-[(2E,4E,6E)-7-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)hepta-2,4,6-trienylidene]benzo[e]indole;ethane
CID 171840911

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1,1-dimethyl-2-[(1E,3E)-7-methyl-7-(2H-naphthalen-2-id-1-yl)octa-1,3,5-trienyl]benzo[e]indol-3-ium;neodymium?
The IUPAC name of 3-ethyl-1,1-dimethyl-2-[(1E,3E)-7-methyl-7-(2H-naphthalen-2-id-1-yl)octa-1,3,5-trienyl]benzo[e]indol-3-ium;neodymium (CID 153394178) is 3-ethyl-1,1-dimethyl-2-[(1E,3E)-7-methyl-7-(2H-naphthalen-2-id-1-yl)octa-1,3,5-trienyl]benzo[e]indol-3-ium;neodymium.
What is the SMILES notation for 3-ethyl-1,1-dimethyl-2-[(1E,3E)-7-methyl-7-(2H-naphthalen-2-id-1-yl)octa-1,3,5-trienyl]benzo[e]indol-3-ium;neodymium?
The canonical SMILES for 3-ethyl-1,1-dimethyl-2-[(1E,3E)-7-methyl-7-(2H-naphthalen-2-id-1-yl)octa-1,3,5-trienyl]benzo[e]indol-3-ium;neodymium is CC[N+]1=C(/C=C/C=C/C=[C-]/C(C)(C)c2[c-]ccc3ccccc23)C(C)(C)c2c1ccc1ccccc21.[Nd].
What is the InChIKey of 3-ethyl-1,1-dimethyl-2-[(1E,3E)-7-methyl-7-(2H-naphthalen-2-id-1-yl)octa-1,3,5-trienyl]benzo[e]indol-3-ium;neodymium?
The InChIKey is HHULXNDLMALNJT-LBNMIHITSA-N. The full InChI is InChI=1S/C35H34N.Nd/c1-6-36-31-24-23-27-17-11-13-20-29(27)33(31)35(4,5)32(36)22-9-7-8-14-25-34(2,3)30-21-15-18-26-16-10-12-19-28(26)30;/h7-20,22-24H,6H2,1-5H3;/q-1;/b8-7+,22-9+;.
What are the key properties of 3-ethyl-1,1-dimethyl-2-[(1E,3E)-7-methyl-7-(2H-naphthalen-2-id-1-yl)octa-1,3,5-trienyl]benzo[e]indol-3-ium;neodymium?
3-ethyl-1,1-dimethyl-2-[(1E,3E)-7-methyl-7-(2H-naphthalen-2-id-1-yl)octa-1,3,5-trienyl]benzo[e]indol-3-ium;neodymium has a molecular weight of 612.90 g/mol, XLogP of 8.64, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1,1-dimethyl-2-[(1E,3E)-7-methyl-7-(2H-naphthalen-2-id-1-yl)octa-1,3,5-trienyl]benzo[e]indol-3-ium;neodymium is sourced from PubChem (CID 153394178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).