2-[(E)-2-[(3E)-2-chloro-3-[(2E)-2-(3-ethyl-1,1-dimethylbenzo[e]indol-2-ylidene)ethylidene]cyclopenten-1-yl]ethenyl]-1-ethyl-3,3-dimethylbenzo[g]indol-1-ium

C41H42ClN2+ — CID 59657129

IUPAC2-[(E)-2-[(3E)-2-chloro-3-[(2E)-2-(3-ethyl-1,1-dimethylbenzo[e]indol-2-ylidene)ethylidene]cyclopenten-1-yl]ethenyl]-1-ethyl-3,3-dimethylbenzo[g]indol-1-ium
SMILESCCN1/C(=C/C=C2\CCC(/C=C/C3=[N+](CC)c4c(ccc5ccccc45)C3(C)C)=C2Cl)C(C)(C)c2c1ccc1ccccc21
InChIInChI=1S/C41H42ClN2/c1-7-43-34-24-20-27-13-9-11-15-31(27)37(34)41(5,6)36(43)26-22-30-18-17-29(38(30)42)21-25-35-40(3,4)33-23-19-28-14-10-12-16-32(28)39(33)44(35)8-2/h9-16,19-26H,7-8,17-18H2,1-6H3/q+1
InChIKeyJDTGUWDHILXLHY-UHFFFAOYSA-N
MW598.25 g/mol
LogP10.86
Rot. Bonds5

About 2-[(E)-2-[(3E)-2-chloro-3-[(2E)-2-(3-ethyl-1,1-dimethylbenzo[e]indol-2-ylidene)ethylidene]cyclopenten-1-yl]ethenyl]-1-ethyl-3,3-dimethylbenzo[g]indol-1-ium

2-[(E)-2-[(3E)-2-chloro-3-[(2E)-2-(3-ethyl-1,1-dimethylbenzo[e]indol-2-ylidene)ethylidene]cyclopenten-1-yl]ethenyl]-1-ethyl-3,3-dimethylbenzo[g]indol-1-ium (PubChem CID 59657129) has the molecular formula C41H42ClN2+ and a molecular weight of 598.25 g/mol. Its IUPAC name is 2-[(E)-2-[(3E)-2-chloro-3-[(2E)-2-(3-ethyl-1,1-dimethylbenzo[e]indol-2-ylidene)ethylidene]cyclopenten-1-yl]ethenyl]-1-ethyl-3,3-dimethylbenzo[g]indol-1-ium.

Molecular Properties

Compound Name2-[(E)-2-[(3E)-2-chloro-3-[(2E)-2-(3-ethyl-1,1-dimethylbenzo[e]indol-2-ylidene)ethylidene]cyclopenten-1-yl]ethenyl]-1-ethyl-3,3-dimethylbenzo[g]indol-1-ium
PubChem CID59657129
Molecular FormulaC41H42ClN2+
Molecular Weight598.25 g/mol
Exact Mass597.30
IUPAC Name2-[(E)-2-[(3E)-2-chloro-3-[(2E)-2-(3-ethyl-1,1-dimethylbenzo[e]indol-2-ylidene)ethylidene]cyclopenten-1-yl]ethenyl]-1-ethyl-3,3-dimethylbenzo[g]indol-1-ium
SMILESCCN1/C(=C/C=C2\CCC(/C=C/C3=[N+](CC)c4c(ccc5ccccc45)C3(C)C)=C2Cl)C(C)(C)c2c1ccc1ccccc21
InChIInChI=1S/C41H42ClN2/c1-7-43-34-24-20-27-13-9-11-15-31(27)37(34)41(5,6)36(43)26-22-30-18-17-29(38(30)42)21-25-35-40(3,4)33-23-19-28-14-10-12-16-32(28)39(33)44(35)8-2/h9-16,19-26H,7-8,17-18H2,1-6H3/q+1
InChIKeyJDTGUWDHILXLHY-UHFFFAOYSA-N
XLogP10.86
TPSA6.25 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.25
LogP ≤ 510.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[2-(3-ethyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-5-[2-(3-ethyl-1,1-dimethylbenzo[e]indol-2-ylidene)ethylidene]cyclopenten-1-yl]-N-phenylaniline
CID 59919016
3-[2-[2-[2-chloro-3-[2-(3-ethyl-1,1-dimethylbenzo[e]indol-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]propanoic acid
CID 173488105
(2E)-2-[(2E)-2-[2-(benzenesulfonyl)-3-[(E)-2-(3-ethyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-3-ethyl-1,1-dimethylbenzo[e]indole
CID 58480937
(2Z)-3-butyl-2-[(2E)-2-[3-[(E)-2-(3-butyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-2-chlorocyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indole
CID 15883935
(2E)-3-butyl-2-[(2E)-2-[3-[(E)-2-(3-butyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-2-chlorocyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indole
CID 23517426
(2Z,5E)-2,5-bis[(2E)-2-(3-ethyl-1,1-dimethylbenzo[e]indol-2-ylidene)ethylidene]cyclopentan-1-one
CID 177409719
2-[2-[3-[2-(3-butyl-1,1-dimethylbenzo[e]indol-2-ylidene)ethylidene]-2-chlorocyclohexen-1-yl]ethenyl]-1,1,3-trimethylbenzo[e]indol-3-ium
CID 123474529
2-[(E)-2-[(3E)-2-chloro-3-[(2E)-2-(3-ethyl-1,1-dimethyl-6,7-dihydrobenzo[e]indol-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-1,1,3-trimethylbenzo[e]indol-3-ium
CID 58841650
[(2E)-2,5-bis[(2E)-2-(3-ethyl-1,1-dimethylbenzo[e]indol-2-ylidene)ethylidene]cyclopentylidene]-diphenylazanium
CID 123848681
(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-(1-ethyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1-ethyl-3,3-dimethylindole
CID 10077877
2-[2-[2-chloro-3-[2-(3-ethyl-1,1-dimethyl-3a,4,5,9b-tetrahydrobenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3-ethyl-1,1-dimethylbenzo[e]indole
CID 123663325
3-[(2E)-2-[(2E)-2-[3-[(E)-2-[3-(3-aminopropyl)-1,1-dimethylbenzo[e]indol-3-ium-2-yl]ethenyl]-2-chlorocyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]propan-1-amine
CID 10101593

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-[(3E)-2-chloro-3-[(2E)-2-(3-ethyl-1,1-dimethylbenzo[e]indol-2-ylidene)ethylidene]cyclopenten-1-yl]ethenyl]-1-ethyl-3,3-dimethylbenzo[g]indol-1-ium?
The IUPAC name of 2-[(E)-2-[(3E)-2-chloro-3-[(2E)-2-(3-ethyl-1,1-dimethylbenzo[e]indol-2-ylidene)ethylidene]cyclopenten-1-yl]ethenyl]-1-ethyl-3,3-dimethylbenzo[g]indol-1-ium (CID 59657129) is 2-[(E)-2-[(3E)-2-chloro-3-[(2E)-2-(3-ethyl-1,1-dimethylbenzo[e]indol-2-ylidene)ethylidene]cyclopenten-1-yl]ethenyl]-1-ethyl-3,3-dimethylbenzo[g]indol-1-ium.
What is the SMILES notation for 2-[(E)-2-[(3E)-2-chloro-3-[(2E)-2-(3-ethyl-1,1-dimethylbenzo[e]indol-2-ylidene)ethylidene]cyclopenten-1-yl]ethenyl]-1-ethyl-3,3-dimethylbenzo[g]indol-1-ium?
The canonical SMILES for 2-[(E)-2-[(3E)-2-chloro-3-[(2E)-2-(3-ethyl-1,1-dimethylbenzo[e]indol-2-ylidene)ethylidene]cyclopenten-1-yl]ethenyl]-1-ethyl-3,3-dimethylbenzo[g]indol-1-ium is CCN1/C(=C/C=C2\CCC(/C=C/C3=[N+](CC)c4c(ccc5ccccc45)C3(C)C)=C2Cl)C(C)(C)c2c1ccc1ccccc21.
What is the InChIKey of 2-[(E)-2-[(3E)-2-chloro-3-[(2E)-2-(3-ethyl-1,1-dimethylbenzo[e]indol-2-ylidene)ethylidene]cyclopenten-1-yl]ethenyl]-1-ethyl-3,3-dimethylbenzo[g]indol-1-ium?
The InChIKey is JDTGUWDHILXLHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H42ClN2/c1-7-43-34-24-20-27-13-9-11-15-31(27)37(34)41(5,6)36(43)26-22-30-18-17-29(38(30)42)21-25-35-40(3,4)33-23-19-28-14-10-12-16-32(28)39(33)44(35)8-2/h9-16,19-26H,7-8,17-18H2,1-6H3/q+1.
What are the key properties of 2-[(E)-2-[(3E)-2-chloro-3-[(2E)-2-(3-ethyl-1,1-dimethylbenzo[e]indol-2-ylidene)ethylidene]cyclopenten-1-yl]ethenyl]-1-ethyl-3,3-dimethylbenzo[g]indol-1-ium?
2-[(E)-2-[(3E)-2-chloro-3-[(2E)-2-(3-ethyl-1,1-dimethylbenzo[e]indol-2-ylidene)ethylidene]cyclopenten-1-yl]ethenyl]-1-ethyl-3,3-dimethylbenzo[g]indol-1-ium has a molecular weight of 598.25 g/mol, XLogP of 10.86, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-[(3E)-2-chloro-3-[(2E)-2-(3-ethyl-1,1-dimethylbenzo[e]indol-2-ylidene)ethylidene]cyclopenten-1-yl]ethenyl]-1-ethyl-3,3-dimethylbenzo[g]indol-1-ium is sourced from PubChem (CID 59657129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).