1-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl]-3-[(1E,3E,5E)-5-[1-[2-[2-(2-azidoethoxy)ethoxy]ethoxymethyl]-3,3-dimethylindol-2-ylidene]penta-1,3-dienyl]-4,4-dimethylquinoline

C41H56N8O6 — CID 165430082

IUPAC1-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl]-3-[(1E,3E,5E)-5-[1-[2-[2-(2-azidoethoxy)ethoxy]ethoxymethyl]-3,3-dimethylindol-2-ylidene]penta-1,3-dienyl]-4,4-dimethylquinoline
SMILESCC1(C)C(/C=C/C=C/C=C2/N(COCCOCCOCCN=[N+]=[N-])c3ccccc3C2(C)C)=CN(CCOCCOCCOCCN=[N+]=[N-])c2ccccc21
InChIInChI=1S/C41H56N8O6/c1-40(2)34(32-48(37-15-10-8-13-35(37)40)20-23-52-26-29-53-27-24-50-21-18-44-46-42)12-6-5-7-17-39-41(3,4)36-14-9-11-16-38(36)49(39)33-55-31-30-54-28-25-51-22-19-45-47-43/h5-17,32H,18-31,33H2,1-4H3/b7-5+,12-6+,39-17+
InChIKeyAFEXWPLVUILIBP-ACZXNPSTSA-N
MW756.95 g/mol
LogP8.14
Rot. Bonds26

About 1-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl]-3-[(1E,3E,5E)-5-[1-[2-[2-(2-azidoethoxy)ethoxy]ethoxymethyl]-3,3-dimethylindol-2-ylidene]penta-1,3-dienyl]-4,4-dimethylquinoline

1-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl]-3-[(1E,3E,5E)-5-[1-[2-[2-(2-azidoethoxy)ethoxy]ethoxymethyl]-3,3-dimethylindol-2-ylidene]penta-1,3-dienyl]-4,4-dimethylquinoline (PubChem CID 165430082) has the molecular formula C41H56N8O6 and a molecular weight of 756.95 g/mol. Its IUPAC name is 1-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl]-3-[(1E,3E,5E)-5-[1-[2-[2-(2-azidoethoxy)ethoxy]ethoxymethyl]-3,3-dimethylindol-2-ylidene]penta-1,3-dienyl]-4,4-dimethylquinoline.

Molecular Properties

Compound Name1-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl]-3-[(1E,3E,5E)-5-[1-[2-[2-(2-azidoethoxy)ethoxy]ethoxymethyl]-3,3-dimethylindol-2-ylidene]penta-1,3-dienyl]-4,4-dimethylquinoline
PubChem CID165430082
Molecular FormulaC41H56N8O6
Molecular Weight756.95 g/mol
Exact Mass756.43
IUPAC Name1-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl]-3-[(1E,3E,5E)-5-[1-[2-[2-(2-azidoethoxy)ethoxy]ethoxymethyl]-3,3-dimethylindol-2-ylidene]penta-1,3-dienyl]-4,4-dimethylquinoline
SMILESCC1(C)C(/C=C/C=C/C=C2/N(COCCOCCOCCN=[N+]=[N-])c3ccccc3C2(C)C)=CN(CCOCCOCCOCCN=[N+]=[N-])c2ccccc21
InChIInChI=1S/C41H56N8O6/c1-40(2)34(32-48(37-15-10-8-13-35(37)40)20-23-52-26-29-53-27-24-50-21-18-44-46-42)12-6-5-7-17-39-41(3,4)36-14-9-11-16-38(36)49(39)33-55-31-30-54-28-25-51-22-19-45-47-43/h5-17,32H,18-31,33H2,1-4H3/b7-5+,12-6+,39-17+
InChIKeyAFEXWPLVUILIBP-ACZXNPSTSA-N
XLogP8.14
TPSA159.38 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds26
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500756.95
LogP ≤ 58.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

(2Z)-1-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl]-2-[(2E,4E)-5-[1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-3,3-dimethylindol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylindole chloride
CID 167996088
2-[2-[2-[2-[(1Z,3E,5E)-5-[1-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl]-3,3-dimethylindol-2-ylidene]penta-1,3-dienyl]-3,3-dimethylindol-1-ium-1-yl]ethoxy]ethoxy]ethanol
CID 171034084
1-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethyl]-2-[3-[1-[2-[2-(2-methoxyethoxy)ethoxy]ethoxymethyl]-3,3-dimethylindol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindole chloride
CID 165430065
N-[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-6-[3,3-dimethyl-2-[5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]indol-1-yl]hexanamide
CID 155489800
3-[2-[2-[2-[2-[2-[(1E,3E,5E)-5-[1-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl]-3,3-dimethylindol-2-ylidene]penta-1,3-dienyl]-3,3-dimethylindol-1-ium-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]-N-[2-(2,5-dioxopyrrol-1-yl)ethyl]propanamide
CID 136993179
3-[2-[2-[2-[2-[2-[5-[1-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl]-3,3-dimethylindol-2-ylidene]penta-1,3-dienyl]-3,3-dimethylindol-1-ium-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]-N-[2-(2,5-dioxopyrrol-1-yl)ethyl]propanamide
CID 155489787
1-[6-(azidomethoxy)hexyl]-3,3-dimethyl-2-[3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]indole
CID 123276364
1-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl]-2-[(2E)-2-[3-[(E)-2-[1-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl]-3,3-dimethylindol-1-ium-2-yl]ethenyl]-2-chlorocyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindole chloride
CID 155489763
N-(3-azidopropyl)-6-[(2E)-3,3-dimethyl-2-[(2E,4E,6E)-7-(1,3,3-trimethylindol-1-ium-2-yl)hepta-2,4,6-trienylidene]indol-1-yl]hexanamide
CID 135563607
(2,5-dioxopyrrolidin-1-yl) 3-[2-[2-[2-[(2E)-2-[(2E,4E)-5-[1,4-bis[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-4-methylquinolin-3-yl]penta-2,4-dienylidene]-3-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-3-methylindol-1-yl]ethoxy]ethoxy]ethoxy]propanoate
CID 139310561
2-[2-[[(2E)-2-[(2E,4E)-6-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethylamino]phenyl]-6-methylhepta-2,4-dienylidene]-3,3-dimethylindol-1-yl]methoxy]ethoxy]ethanol
CID 165430073
3-[2-[(3Z,5E)-5-[1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-3,3-dimethylindol-2-ylidene]penta-1,3-dienyl]-3,3-dimethylindol-1-ium-1-yl]propan-1-ol
CID 140797647

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl]-3-[(1E,3E,5E)-5-[1-[2-[2-(2-azidoethoxy)ethoxy]ethoxymethyl]-3,3-dimethylindol-2-ylidene]penta-1,3-dienyl]-4,4-dimethylquinoline?
The IUPAC name of 1-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl]-3-[(1E,3E,5E)-5-[1-[2-[2-(2-azidoethoxy)ethoxy]ethoxymethyl]-3,3-dimethylindol-2-ylidene]penta-1,3-dienyl]-4,4-dimethylquinoline (CID 165430082) is 1-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl]-3-[(1E,3E,5E)-5-[1-[2-[2-(2-azidoethoxy)ethoxy]ethoxymethyl]-3,3-dimethylindol-2-ylidene]penta-1,3-dienyl]-4,4-dimethylquinoline.
What is the SMILES notation for 1-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl]-3-[(1E,3E,5E)-5-[1-[2-[2-(2-azidoethoxy)ethoxy]ethoxymethyl]-3,3-dimethylindol-2-ylidene]penta-1,3-dienyl]-4,4-dimethylquinoline?
The canonical SMILES for 1-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl]-3-[(1E,3E,5E)-5-[1-[2-[2-(2-azidoethoxy)ethoxy]ethoxymethyl]-3,3-dimethylindol-2-ylidene]penta-1,3-dienyl]-4,4-dimethylquinoline is CC1(C)C(/C=C/C=C/C=C2/N(COCCOCCOCCN=[N+]=[N-])c3ccccc3C2(C)C)=CN(CCOCCOCCOCCN=[N+]=[N-])c2ccccc21.
What is the InChIKey of 1-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl]-3-[(1E,3E,5E)-5-[1-[2-[2-(2-azidoethoxy)ethoxy]ethoxymethyl]-3,3-dimethylindol-2-ylidene]penta-1,3-dienyl]-4,4-dimethylquinoline?
The InChIKey is AFEXWPLVUILIBP-ACZXNPSTSA-N. The full InChI is InChI=1S/C41H56N8O6/c1-40(2)34(32-48(37-15-10-8-13-35(37)40)20-23-52-26-29-53-27-24-50-21-18-44-46-42)12-6-5-7-17-39-41(3,4)36-14-9-11-16-38(36)49(39)33-55-31-30-54-28-25-51-22-19-45-47-43/h5-17,32H,18-31,33H2,1-4H3/b7-5+,12-6+,39-17+.
What are the key properties of 1-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl]-3-[(1E,3E,5E)-5-[1-[2-[2-(2-azidoethoxy)ethoxy]ethoxymethyl]-3,3-dimethylindol-2-ylidene]penta-1,3-dienyl]-4,4-dimethylquinoline?
1-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl]-3-[(1E,3E,5E)-5-[1-[2-[2-(2-azidoethoxy)ethoxy]ethoxymethyl]-3,3-dimethylindol-2-ylidene]penta-1,3-dienyl]-4,4-dimethylquinoline has a molecular weight of 756.95 g/mol, XLogP of 8.14, 26 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl]-3-[(1E,3E,5E)-5-[1-[2-[2-(2-azidoethoxy)ethoxy]ethoxymethyl]-3,3-dimethylindol-2-ylidene]penta-1,3-dienyl]-4,4-dimethylquinoline is sourced from PubChem (CID 165430082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).