4-[2-(3-ethyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-N,N-dimethylaniline iodide

C26H29IN2 — CID 159329200

IUPAC4-[2-(3-ethyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-N,N-dimethylaniline iodide
SMILESCC[N+]1=C(C=Cc2ccc(N(C)C)cc2)C(C)(C)c2c1ccc1ccccc21.[I-]
InChIInChI=1S/C26H29N2.HI/c1-6-28-23-17-14-20-9-7-8-10-22(20)25(23)26(2,3)24(28)18-13-19-11-15-21(16-12-19)27(4)5;/h7-18H,6H2,1-5H3;1H/q+1;/p-1
InChIKeyLETIBZYNMAJWPA-UHFFFAOYSA-M
MW496.44 g/mol
LogP3.02
Rot. Bonds4

About 4-[2-(3-ethyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-N,N-dimethylaniline iodide

4-[2-(3-ethyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-N,N-dimethylaniline iodide (PubChem CID 159329200) has the molecular formula C26H29IN2 and a molecular weight of 496.44 g/mol. Its IUPAC name is 4-[2-(3-ethyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-N,N-dimethylaniline iodide.

Molecular Properties

Compound Name4-[2-(3-ethyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-N,N-dimethylaniline iodide
PubChem CID159329200
Molecular FormulaC26H29IN2
Molecular Weight496.44 g/mol
Exact Mass496.14
IUPAC Name4-[2-(3-ethyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-N,N-dimethylaniline iodide
SMILESCC[N+]1=C(C=Cc2ccc(N(C)C)cc2)C(C)(C)c2c1ccc1ccccc21.[I-]
InChIInChI=1S/C26H29N2.HI/c1-6-28-23-17-14-20-9-7-8-10-22(20)25(23)26(2,3)24(28)18-13-19-11-15-21(16-12-19)27(4)5;/h7-18H,6H2,1-5H3;1H/q+1;/p-1
InChIKeyLETIBZYNMAJWPA-UHFFFAOYSA-M
XLogP3.02
TPSA6.25 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.44
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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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Related Compounds

4-[(E)-2-(3-hexyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-N,N-dimethylaniline
CID 153290921
2-[(E)-2-(2,3-dihydro-1H-indol-5-yl)ethenyl]-3-ethyl-1,1-dimethylbenzo[e]indol-3-ium
CID 169493131
N,N-dimethyl-4-[(E)-2-(1,3,3-trimethylbenzo[g]indol-1-ium-2-yl)ethenyl]aniline
CID 14496853
N,N-dimethyl-4-[(E)-2-(1,3,3-trimethylbenzo[g]indol-1-ium-2-yl)ethenyl]aniline chloride
CID 14496852
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
[1-ethyl-2-[(E)-2-[4-[ethyl(methyl)amino]phenyl]ethenyl]-5-hydroxy-3,3-dimethylindol-1-ium-4-yl] formate
CID 58130896
N-[(1E,3E)-4-(3-ethyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)buta-1,3-dienyl]-N-phenylacetamide
CID 136645914
ethyl 2-[2-[4-(dimethylamino)phenyl]ethenyl]-1,1,3-trimethylbenzo[e]indol-3-ium-7-carboxylate
CID 142050118
N,N-dimethyl-4-[2-(1,1,3-trimethyl-7-methylsulfonylbenzo[e]indol-3-ium-2-yl)ethenyl]aniline
CID 142050164
N,N-diethyl-4-[(E)-2-[1-(furan-2-ylmethyl)-1,3-dimethylbenzo[e]indol-3-ium-2-yl]ethenyl]aniline
CID 59010206
4-[(E)-2-[1-[1-[2-[(E)-2-[4-(dihexylamino)phenyl]ethenyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]butyl]-3,3-dimethylindol-1-ium-2-yl]ethenyl]-N,N-dihexylaniline
CID 58664873
4-[2-[(E)-2-[5-[4-(dimethylamino)phenyl]thiophen-2-yl]ethenyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]butane-1-sulfonate
CID 156755928

Frequently Asked Questions

What is the IUPAC name of 4-[2-(3-ethyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-N,N-dimethylaniline iodide?
The IUPAC name of 4-[2-(3-ethyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-N,N-dimethylaniline iodide (CID 159329200) is 4-[2-(3-ethyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-N,N-dimethylaniline iodide.
What is the SMILES notation for 4-[2-(3-ethyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-N,N-dimethylaniline iodide?
The canonical SMILES for 4-[2-(3-ethyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-N,N-dimethylaniline iodide is CC[N+]1=C(C=Cc2ccc(N(C)C)cc2)C(C)(C)c2c1ccc1ccccc21.[I-].
What is the InChIKey of 4-[2-(3-ethyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-N,N-dimethylaniline iodide?
The InChIKey is LETIBZYNMAJWPA-UHFFFAOYSA-M. The full InChI is InChI=1S/C26H29N2.HI/c1-6-28-23-17-14-20-9-7-8-10-22(20)25(23)26(2,3)24(28)18-13-19-11-15-21(16-12-19)27(4)5;/h7-18H,6H2,1-5H3;1H/q+1;/p-1.
What are the key properties of 4-[2-(3-ethyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-N,N-dimethylaniline iodide?
4-[2-(3-ethyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-N,N-dimethylaniline iodide has a molecular weight of 496.44 g/mol, XLogP of 3.02, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3-ethyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-N,N-dimethylaniline iodide is sourced from PubChem (CID 159329200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).