(2E)-2-[(2E)-2-[3-[(E)-2-(1,1-dimethyl-3-octylbenzo[e]indol-3-ium-2-yl)ethenyl]-2-methylcyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethyl-3-octylbenzo[e]indole

C55H71N2+ — CID 11331980

IUPAC(2E)-2-[(2E)-2-[3-[(E)-2-(1,1-dimethyl-3-octylbenzo[e]indol-3-ium-2-yl)ethenyl]-2-methylcyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethyl-3-octylbenzo[e]indole
SMILESCCCCCCCCN1/C(=C/C=C2\CCCC(/C=C/C3=[N+](CCCCCCCC)c4ccc5ccccc5c4C3(C)C)=C2C)C(C)(C)c2c1ccc1ccccc21
InChIInChI=1S/C55H71N2/c1-8-10-12-14-16-22-39-56-48-35-31-44-25-18-20-29-46(44)52(48)54(4,5)50(56)37-33-42-27-24-28-43(41(42)3)34-38-51-55(6,7)53-47-30-21-19-26-45(47)32-36-49(53)57(51)40-23-17-15-13-11-9-2/h18-21,25-26,29-38H,8-17,22-24,27-28,39-40H2,1-7H3/q+1
InChIKeyBCEXEQIFBMKULT-UHFFFAOYSA-N
MW760.19 g/mol
LogP15.75
Rot. Bonds17

About (2E)-2-[(2E)-2-[3-[(E)-2-(1,1-dimethyl-3-octylbenzo[e]indol-3-ium-2-yl)ethenyl]-2-methylcyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethyl-3-octylbenzo[e]indole

(2E)-2-[(2E)-2-[3-[(E)-2-(1,1-dimethyl-3-octylbenzo[e]indol-3-ium-2-yl)ethenyl]-2-methylcyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethyl-3-octylbenzo[e]indole (PubChem CID 11331980) has the molecular formula C55H71N2+ and a molecular weight of 760.19 g/mol. Its IUPAC name is (2E)-2-[(2E)-2-[3-[(E)-2-(1,1-dimethyl-3-octylbenzo[e]indol-3-ium-2-yl)ethenyl]-2-methylcyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethyl-3-octylbenzo[e]indole.

Molecular Properties

Compound Name(2E)-2-[(2E)-2-[3-[(E)-2-(1,1-dimethyl-3-octylbenzo[e]indol-3-ium-2-yl)ethenyl]-2-methylcyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethyl-3-octylbenzo[e]indole
PubChem CID11331980
Molecular FormulaC55H71N2+
Molecular Weight760.19 g/mol
Exact Mass759.56
IUPAC Name(2E)-2-[(2E)-2-[3-[(E)-2-(1,1-dimethyl-3-octylbenzo[e]indol-3-ium-2-yl)ethenyl]-2-methylcyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethyl-3-octylbenzo[e]indole
SMILESCCCCCCCCN1/C(=C/C=C2\CCCC(/C=C/C3=[N+](CCCCCCCC)c4ccc5ccccc5c4C3(C)C)=C2C)C(C)(C)c2c1ccc1ccccc21
InChIInChI=1S/C55H71N2/c1-8-10-12-14-16-22-39-56-48-35-31-44-25-18-20-29-46(44)52(48)54(4,5)50(56)37-33-42-27-24-28-43(41(42)3)34-38-51-55(6,7)53-47-30-21-19-26-45(47)32-36-49(53)57(51)40-23-17-15-13-11-9-2/h18-21,25-26,29-38H,8-17,22-24,27-28,39-40H2,1-7H3/q+1
InChIKeyBCEXEQIFBMKULT-UHFFFAOYSA-N
XLogP15.75
TPSA6.25 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds17
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500760.19
LogP ≤ 515.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (2E)-2-[(2E)-2-[3-[(E)-2-(1,1-dimethyl-3-octylbenzo[e]indol-3-ium-2-yl)ethenyl]-2-methylcyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethyl-3-octylbenzo[e]indole with MolForge

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Related Compounds

3-butyl-2-[(E)-2-[(3E)-3-[(2E)-2-(1-butyl-3,3-dimethylindol-2-ylidene)ethylidene]-2-methylcyclohexen-1-yl]ethenyl]-1,1-dimethylbenzo[e]indol-3-ium
CID 89078755
(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
4-[(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-(1,1-dimethyl-3-pentylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonic acid
CID 58332505
6-[2-[2-[3-[2-(1,1-dimethyl-3-pentylbenzo[e]indol-3-ium-2-yl)ethenyl]-2-hexylsulfanylcyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]hexanoic acid
CID 91446665
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
3-[(2Z)-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;bromide;dihydrobromide
CID 156593940
4-[(2E)-2-[(2E)-2-[2-(2,6-diiodo-4-methylphenoxy)-3-[(E)-2-(1,1-dimethyl-3-pentylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonic acid
CID 58332462
acetaldehyde;formaldehyde;(2Z)-3-hexyl-2-[(2E,4E,6E)-7-(3-hexyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)hepta-2,4,6-trienylidene]-1,1-dimethylbenzo[e]indole
CID 144810967
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
3-[2-[2-[3-[2-[1,1-dimethyl-3-[3-(trioxidanylsulfanyloxy)propyl]benzo[e]indol-3-ium-2-yl]ethenyl]-2-methylcyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]propyl hydrogen sulfate
CID 76836410
(2E)-3,3,5-trimethyl-2-[(2E)-2-[2-methyl-3-[(E)-2-(3,3,5-trimethyl-1-pentylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1-pentylindole
CID 90439977

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[(2E)-2-[3-[(E)-2-(1,1-dimethyl-3-octylbenzo[e]indol-3-ium-2-yl)ethenyl]-2-methylcyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethyl-3-octylbenzo[e]indole?
The IUPAC name of (2E)-2-[(2E)-2-[3-[(E)-2-(1,1-dimethyl-3-octylbenzo[e]indol-3-ium-2-yl)ethenyl]-2-methylcyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethyl-3-octylbenzo[e]indole (CID 11331980) is (2E)-2-[(2E)-2-[3-[(E)-2-(1,1-dimethyl-3-octylbenzo[e]indol-3-ium-2-yl)ethenyl]-2-methylcyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethyl-3-octylbenzo[e]indole.
What is the SMILES notation for (2E)-2-[(2E)-2-[3-[(E)-2-(1,1-dimethyl-3-octylbenzo[e]indol-3-ium-2-yl)ethenyl]-2-methylcyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethyl-3-octylbenzo[e]indole?
The canonical SMILES for (2E)-2-[(2E)-2-[3-[(E)-2-(1,1-dimethyl-3-octylbenzo[e]indol-3-ium-2-yl)ethenyl]-2-methylcyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethyl-3-octylbenzo[e]indole is CCCCCCCCN1/C(=C/C=C2\CCCC(/C=C/C3=[N+](CCCCCCCC)c4ccc5ccccc5c4C3(C)C)=C2C)C(C)(C)c2c1ccc1ccccc21.
What is the InChIKey of (2E)-2-[(2E)-2-[3-[(E)-2-(1,1-dimethyl-3-octylbenzo[e]indol-3-ium-2-yl)ethenyl]-2-methylcyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethyl-3-octylbenzo[e]indole?
The InChIKey is BCEXEQIFBMKULT-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H71N2/c1-8-10-12-14-16-22-39-56-48-35-31-44-25-18-20-29-46(44)52(48)54(4,5)50(56)37-33-42-27-24-28-43(41(42)3)34-38-51-55(6,7)53-47-30-21-19-26-45(47)32-36-49(53)57(51)40-23-17-15-13-11-9-2/h18-21,25-26,29-38H,8-17,22-24,27-28,39-40H2,1-7H3/q+1.
What are the key properties of (2E)-2-[(2E)-2-[3-[(E)-2-(1,1-dimethyl-3-octylbenzo[e]indol-3-ium-2-yl)ethenyl]-2-methylcyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethyl-3-octylbenzo[e]indole?
(2E)-2-[(2E)-2-[3-[(E)-2-(1,1-dimethyl-3-octylbenzo[e]indol-3-ium-2-yl)ethenyl]-2-methylcyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethyl-3-octylbenzo[e]indole has a molecular weight of 760.19 g/mol, XLogP of 15.75, 17 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[(2E)-2-[3-[(E)-2-(1,1-dimethyl-3-octylbenzo[e]indol-3-ium-2-yl)ethenyl]-2-methylcyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethyl-3-octylbenzo[e]indole is sourced from PubChem (CID 11331980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).