(2E)-2-[(2E,4E)-5-[1,1-dimethyl-3-(3-phenylpropyl)benzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1,1-dimethyl-3-(3-phenylpropyl)benzo[e]indole iodide

C51H51IN2 — CID 118731751

IUPAC(2E)-2-[(2E,4E)-5-[1,1-dimethyl-3-(3-phenylpropyl)benzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1,1-dimethyl-3-(3-phenylpropyl)benzo[e]indole iodide
SMILESCC1(C)C(/C=C/C=C/C=C2/N(CCCc3ccccc3)c3ccc4ccccc4c3C2(C)C)=[N+](CCCc2ccccc2)c2ccc3ccccc3c21.[I-]
InChIInChI=1S/C51H51N2.HI/c1-50(2)46(52(36-18-24-38-20-8-5-9-21-38)44-34-32-40-26-14-16-28-42(40)48(44)50)30-12-7-13-31-47-51(3,4)49-43-29-17-15-27-41(43)33-35-45(49)53(47)37-19-25-39-22-10-6-11-23-39;/h5-17,20-23,26-35H,18-19,24-25,36-37H2,1-4H3;1H/q+1;/p-1
InChIKeyGMBNPLDQWFNLIH-UHFFFAOYSA-M
MW818.89 g/mol
LogP9.43
Rot. Bonds11

About (2E)-2-[(2E,4E)-5-[1,1-dimethyl-3-(3-phenylpropyl)benzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1,1-dimethyl-3-(3-phenylpropyl)benzo[e]indole iodide

(2E)-2-[(2E,4E)-5-[1,1-dimethyl-3-(3-phenylpropyl)benzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1,1-dimethyl-3-(3-phenylpropyl)benzo[e]indole iodide (PubChem CID 118731751) has the molecular formula C51H51IN2 and a molecular weight of 818.89 g/mol. Its IUPAC name is (2E)-2-[(2E,4E)-5-[1,1-dimethyl-3-(3-phenylpropyl)benzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1,1-dimethyl-3-(3-phenylpropyl)benzo[e]indole iodide.

Molecular Properties

Compound Name(2E)-2-[(2E,4E)-5-[1,1-dimethyl-3-(3-phenylpropyl)benzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1,1-dimethyl-3-(3-phenylpropyl)benzo[e]indole iodide
PubChem CID118731751
Molecular FormulaC51H51IN2
Molecular Weight818.89 g/mol
Exact Mass818.31
IUPAC Name(2E)-2-[(2E,4E)-5-[1,1-dimethyl-3-(3-phenylpropyl)benzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1,1-dimethyl-3-(3-phenylpropyl)benzo[e]indole iodide
SMILESCC1(C)C(/C=C/C=C/C=C2/N(CCCc3ccccc3)c3ccc4ccccc4c3C2(C)C)=[N+](CCCc2ccccc2)c2ccc3ccccc3c21.[I-]
InChIInChI=1S/C51H51N2.HI/c1-50(2)46(52(36-18-24-38-20-8-5-9-21-38)44-34-32-40-26-14-16-28-42(40)48(44)50)30-12-7-13-31-47-51(3,4)49-43-29-17-15-27-41(43)33-35-45(49)53(47)37-19-25-39-22-10-6-11-23-39;/h5-17,20-23,26-35H,18-19,24-25,36-37H2,1-4H3;1H/q+1;/p-1
InChIKeyGMBNPLDQWFNLIH-UHFFFAOYSA-M
XLogP9.43
TPSA6.25 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500818.89
LogP ≤ 59.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (2E)-2-[(2E,4E)-5-[1,1-dimethyl-3-(3-phenylpropyl)benzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1,1-dimethyl-3-(3-phenylpropyl)benzo[e]indole iodide with MolForge

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Related Compounds

Indocyanine Green
CID 5282412
sodium 4-[(2E)-2-{(2Z,4Z,6Z)-7-[1,1-dimethyl-3-(4-sulfonatobutyl)-1H-benzo[e]indolium-2-yl]hepta-2,4,6-trien-1-ylidene}-1,1-dimethyl-1,2-dihydro-3H-benzo[e]indol-3-yl]butane-1-sulfonate
CID 5284572
Foxgreen
CID 11967809
Cypate
CID 10963571
Indocyanine Green (~90%)
CID 19190
1,1,2,3-Tetramethylbenzo[e]indol-3-ium
CID 2783649
4-[(2Z)-2-[(2E,4E,6Z)-7-[1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indol-3-ium-2-yl]hepta-2,4,6-trienylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonate
CID 145948239
1,1,3-trimethyl-2-((1E,3E,5E)-5-(1,1,3-trimethyl-1H-benzo[e]indol-2(3H)-ylidene)penta-1,3-dien-1-yl)-1H-benzo[e]indol-3-ium iodide
CID 16213202
3-Butyl-2-[3-(3-butyl-1,3-dihydro-1,1-dimethyl-2H-benzo[e]indol-2-ylidene)-propenyl]-1,1-dimethyl-1H-benzo[e]indolium iodide
CID 66572093
1,1,2,3-Tetramethyl-1H-benzo[e]indol-3-ium iodide
CID 2783648
1H-Benz[e]indolium, 2-[7-(1,3-dihydro-1,1,3-trimethyl-2H-benz[e]indol-2-ylidene)-1,3,5-heptatrien-1-yl]-1,1,3-trimethyl-, perchlorate (1:1)
CID 168086
indocyanine green acid form
CID 135564886

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[(2E,4E)-5-[1,1-dimethyl-3-(3-phenylpropyl)benzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1,1-dimethyl-3-(3-phenylpropyl)benzo[e]indole iodide?
The IUPAC name of (2E)-2-[(2E,4E)-5-[1,1-dimethyl-3-(3-phenylpropyl)benzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1,1-dimethyl-3-(3-phenylpropyl)benzo[e]indole iodide (CID 118731751) is (2E)-2-[(2E,4E)-5-[1,1-dimethyl-3-(3-phenylpropyl)benzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1,1-dimethyl-3-(3-phenylpropyl)benzo[e]indole iodide.
What is the SMILES notation for (2E)-2-[(2E,4E)-5-[1,1-dimethyl-3-(3-phenylpropyl)benzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1,1-dimethyl-3-(3-phenylpropyl)benzo[e]indole iodide?
The canonical SMILES for (2E)-2-[(2E,4E)-5-[1,1-dimethyl-3-(3-phenylpropyl)benzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1,1-dimethyl-3-(3-phenylpropyl)benzo[e]indole iodide is CC1(C)C(/C=C/C=C/C=C2/N(CCCc3ccccc3)c3ccc4ccccc4c3C2(C)C)=[N+](CCCc2ccccc2)c2ccc3ccccc3c21.[I-].
What is the InChIKey of (2E)-2-[(2E,4E)-5-[1,1-dimethyl-3-(3-phenylpropyl)benzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1,1-dimethyl-3-(3-phenylpropyl)benzo[e]indole iodide?
The InChIKey is GMBNPLDQWFNLIH-UHFFFAOYSA-M. The full InChI is InChI=1S/C51H51N2.HI/c1-50(2)46(52(36-18-24-38-20-8-5-9-21-38)44-34-32-40-26-14-16-28-42(40)48(44)50)30-12-7-13-31-47-51(3,4)49-43-29-17-15-27-41(43)33-35-45(49)53(47)37-19-25-39-22-10-6-11-23-39;/h5-17,20-23,26-35H,18-19,24-25,36-37H2,1-4H3;1H/q+1;/p-1.
What are the key properties of (2E)-2-[(2E,4E)-5-[1,1-dimethyl-3-(3-phenylpropyl)benzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1,1-dimethyl-3-(3-phenylpropyl)benzo[e]indole iodide?
(2E)-2-[(2E,4E)-5-[1,1-dimethyl-3-(3-phenylpropyl)benzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1,1-dimethyl-3-(3-phenylpropyl)benzo[e]indole iodide has a molecular weight of 818.89 g/mol, XLogP of 9.43, 11 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[(2E,4E)-5-[1,1-dimethyl-3-(3-phenylpropyl)benzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1,1-dimethyl-3-(3-phenylpropyl)benzo[e]indole iodide is sourced from PubChem (CID 118731751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).