(2E)-1-[(E)-but-2-enyl]-3-(4-cyclopentylbutyl)-2-[(E)-3-[3-(4-cyclopentylbutyl)-1,1-dimethylbenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1-methylbenzo[e]indole

C52H65N2+ — CID 59006066

IUPAC(2E)-1-[(E)-but-2-enyl]-3-(4-cyclopentylbutyl)-2-[(E)-3-[3-(4-cyclopentylbutyl)-1,1-dimethylbenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1-methylbenzo[e]indole
SMILESC/C=C/CC1(C)/C(=C\C=C\C2=[N+](CCCCC3CCCC3)c3ccc4ccccc4c3C2(C)C)N(CCCCC2CCCC2)c2ccc3ccccc3c21
InChIInChI=1S/C52H65N2/c1-5-6-36-52(4)48(54(38-18-16-25-40-22-9-10-23-40)46-35-33-42-27-12-14-29-44(42)50(46)52)31-19-30-47-51(2,3)49-43-28-13-11-26-41(43)32-34-45(49)53(47)37-17-15-24-39-20-7-8-21-39/h5-6,11-14,19,26-35,39-40H,7-10,15-18,20-25,36-38H2,1-4H3/q+1/b6-5+
InChIKeyOQFYZRNUPSGTKI-AATRIKPKSA-N
MW718.11 g/mol
LogP14.27
Rot. Bonds14

About (2E)-1-[(E)-but-2-enyl]-3-(4-cyclopentylbutyl)-2-[(E)-3-[3-(4-cyclopentylbutyl)-1,1-dimethylbenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1-methylbenzo[e]indole

(2E)-1-[(E)-but-2-enyl]-3-(4-cyclopentylbutyl)-2-[(E)-3-[3-(4-cyclopentylbutyl)-1,1-dimethylbenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1-methylbenzo[e]indole (PubChem CID 59006066) has the molecular formula C52H65N2+ and a molecular weight of 718.11 g/mol. Its IUPAC name is (2E)-1-[(E)-but-2-enyl]-3-(4-cyclopentylbutyl)-2-[(E)-3-[3-(4-cyclopentylbutyl)-1,1-dimethylbenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1-methylbenzo[e]indole.

Molecular Properties

Compound Name(2E)-1-[(E)-but-2-enyl]-3-(4-cyclopentylbutyl)-2-[(E)-3-[3-(4-cyclopentylbutyl)-1,1-dimethylbenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1-methylbenzo[e]indole
PubChem CID59006066
Molecular FormulaC52H65N2+
Molecular Weight718.11 g/mol
Exact Mass717.51
IUPAC Name(2E)-1-[(E)-but-2-enyl]-3-(4-cyclopentylbutyl)-2-[(E)-3-[3-(4-cyclopentylbutyl)-1,1-dimethylbenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1-methylbenzo[e]indole
SMILESC/C=C/CC1(C)/C(=C\C=C\C2=[N+](CCCCC3CCCC3)c3ccc4ccccc4c3C2(C)C)N(CCCCC2CCCC2)c2ccc3ccccc3c21
InChIInChI=1S/C52H65N2/c1-5-6-36-52(4)48(54(38-18-16-25-40-22-9-10-23-40)46-35-33-42-27-12-14-29-44(42)50(46)52)31-19-30-47-51(2,3)49-43-28-13-11-26-41(43)32-34-45(49)53(47)37-17-15-24-39-20-7-8-21-39/h5-6,11-14,19,26-35,39-40H,7-10,15-18,20-25,36-38H2,1-4H3/q+1/b6-5+
InChIKeyOQFYZRNUPSGTKI-AATRIKPKSA-N
XLogP14.27
TPSA6.25 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds14
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500718.11
LogP ≤ 514.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

3-[2-[3-[3-(3-cyclopentylpropyl)-1-methyl-1-prop-2-enylbenzo[e]indol-2-ylidene]prop-1-enyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]propanoic acid
CID 72526393
11-[(2Z)-2-[(E)-3-[3-(10-carboxydecyl)-1,1-dimethylbenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1,1-dimethylbenzo[e]indol-3-yl]undecanoic acid
CID 53259770
10-[2-[(E,3Z)-3-[3-(8-carboxyoctyl)-1,1-dimethylbenzo[e]indol-2-ylidene]prop-1-enyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]decanoic acid
CID 54674346
2-[(E,3E)-3-[1-benzyl-3-(4-cyclopentylbutyl)-1-methylbenzo[e]indol-2-ylidene]prop-1-enyl]-3-methylspiro[benzo[e]indol-3-ium-1,1'-cyclohexane]
CID 59006042
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
3-[(2Z)-2-[(E)-3-[3-(2-carboxyethyl)-1,1-dimethylbenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1,1-dimethylbenzo[e]indol-3-yl]propanoic acid
CID 54674344
2-[3-[1-(2-cyclopentylethyl)-3,3-dimethylindol-1-ium-2-yl]prop-2-enylidene]-1,1-diethyl-3-[3-(2-methylcyclopentyl)propyl]benzo[e]indole
CID 123828968
4-[(2E)-2-[(2E,4E,6E,8E,10E,12E)-13-[1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indol-3-ium-2-yl]trideca-2,4,6,8,10,12-hexaenylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonic acid
CID 171595501
4-[(2Z)-2-[5-[1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonic acid
CID 59863358
4-[(2E)-2-[5-[1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonic acid
CID 91972104
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
3-[(2E)-2-[(E)-3-[3-(2-carboxyethyl)-1,1-dimethylbenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1-methyl-1-(naphthalen-2-ylmethyl)benzo[e]indol-3-yl]propanoic acid
CID 59816287

Frequently Asked Questions

What is the IUPAC name of (2E)-1-[(E)-but-2-enyl]-3-(4-cyclopentylbutyl)-2-[(E)-3-[3-(4-cyclopentylbutyl)-1,1-dimethylbenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1-methylbenzo[e]indole?
The IUPAC name of (2E)-1-[(E)-but-2-enyl]-3-(4-cyclopentylbutyl)-2-[(E)-3-[3-(4-cyclopentylbutyl)-1,1-dimethylbenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1-methylbenzo[e]indole (CID 59006066) is (2E)-1-[(E)-but-2-enyl]-3-(4-cyclopentylbutyl)-2-[(E)-3-[3-(4-cyclopentylbutyl)-1,1-dimethylbenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1-methylbenzo[e]indole.
What is the SMILES notation for (2E)-1-[(E)-but-2-enyl]-3-(4-cyclopentylbutyl)-2-[(E)-3-[3-(4-cyclopentylbutyl)-1,1-dimethylbenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1-methylbenzo[e]indole?
The canonical SMILES for (2E)-1-[(E)-but-2-enyl]-3-(4-cyclopentylbutyl)-2-[(E)-3-[3-(4-cyclopentylbutyl)-1,1-dimethylbenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1-methylbenzo[e]indole is C/C=C/CC1(C)/C(=C\C=C\C2=[N+](CCCCC3CCCC3)c3ccc4ccccc4c3C2(C)C)N(CCCCC2CCCC2)c2ccc3ccccc3c21.
What is the InChIKey of (2E)-1-[(E)-but-2-enyl]-3-(4-cyclopentylbutyl)-2-[(E)-3-[3-(4-cyclopentylbutyl)-1,1-dimethylbenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1-methylbenzo[e]indole?
The InChIKey is OQFYZRNUPSGTKI-AATRIKPKSA-N. The full InChI is InChI=1S/C52H65N2/c1-5-6-36-52(4)48(54(38-18-16-25-40-22-9-10-23-40)46-35-33-42-27-12-14-29-44(42)50(46)52)31-19-30-47-51(2,3)49-43-28-13-11-26-41(43)32-34-45(49)53(47)37-17-15-24-39-20-7-8-21-39/h5-6,11-14,19,26-35,39-40H,7-10,15-18,20-25,36-38H2,1-4H3/q+1/b6-5+.
What are the key properties of (2E)-1-[(E)-but-2-enyl]-3-(4-cyclopentylbutyl)-2-[(E)-3-[3-(4-cyclopentylbutyl)-1,1-dimethylbenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1-methylbenzo[e]indole?
(2E)-1-[(E)-but-2-enyl]-3-(4-cyclopentylbutyl)-2-[(E)-3-[3-(4-cyclopentylbutyl)-1,1-dimethylbenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1-methylbenzo[e]indole has a molecular weight of 718.11 g/mol, XLogP of 14.27, 14 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-1-[(E)-but-2-enyl]-3-(4-cyclopentylbutyl)-2-[(E)-3-[3-(4-cyclopentylbutyl)-1,1-dimethylbenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1-methylbenzo[e]indole is sourced from PubChem (CID 59006066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).