bis(1-dodecyl-2-[7-(1-dodecyl-3,3-dimethylindol-1-ium-2-yl)hepta-2,4,6-trienylidene]-3,3-dimethylindole);perchlorate

C102H154ClN4O4+ — CID 159893442

IUPACbis(1-dodecyl-2-[7-(1-dodecyl-3,3-dimethylindol-1-ium-2-yl)hepta-2,4,6-trienylidene]-3,3-dimethylindole);perchlorate
SMILESCCCCCCCCCCCCN1C(=CC=CC=CC=CC2=[N+](CCCCCCCCCCCC)c3ccccc3C2(C)C)C(C)(C)c2ccccc21.CCCCCCCCCCCCN1C(=CC=CC=CC=CC2=[N+](CCCCCCCCCCCC)c3ccccc3C2(C)C)C(C)(C)c2ccccc21.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/2C51H77N2.ClHO4/c2*1-7-9-11-13-15-17-19-21-26-34-42-52-46-38-32-30-36-44(46)50(3,4)48(52)40-28-24-23-25-29-41-49-51(5,6)45-37-31-33-39-47(45)53(49)43-35-27-22-20-18-16-14-12-10-8-2;2-1(3,4)5/h2*23-25,28-33,36-41H,7-22,26-27,34-35,42-43H2,1-6H3;(H,2,3,4,5)/q2*+1;/p-1
InChIKeyNVAXNYLTOVVRMM-UHFFFAOYSA-M
MW1535.83 g/mol
LogP25.75
Rot. Bonds52

About bis(1-dodecyl-2-[7-(1-dodecyl-3,3-dimethylindol-1-ium-2-yl)hepta-2,4,6-trienylidene]-3,3-dimethylindole);perchlorate

bis(1-dodecyl-2-[7-(1-dodecyl-3,3-dimethylindol-1-ium-2-yl)hepta-2,4,6-trienylidene]-3,3-dimethylindole);perchlorate (PubChem CID 159893442) has the molecular formula C102H154ClN4O4+ and a molecular weight of 1535.83 g/mol. Its IUPAC name is bis(1-dodecyl-2-[7-(1-dodecyl-3,3-dimethylindol-1-ium-2-yl)hepta-2,4,6-trienylidene]-3,3-dimethylindole);perchlorate.

Molecular Properties

Compound Namebis(1-dodecyl-2-[7-(1-dodecyl-3,3-dimethylindol-1-ium-2-yl)hepta-2,4,6-trienylidene]-3,3-dimethylindole);perchlorate
PubChem CID159893442
Molecular FormulaC102H154ClN4O4+
Molecular Weight1535.83 g/mol
Exact Mass1534.17
IUPAC Namebis(1-dodecyl-2-[7-(1-dodecyl-3,3-dimethylindol-1-ium-2-yl)hepta-2,4,6-trienylidene]-3,3-dimethylindole);perchlorate
SMILESCCCCCCCCCCCCN1C(=CC=CC=CC=CC2=[N+](CCCCCCCCCCCC)c3ccccc3C2(C)C)C(C)(C)c2ccccc21.CCCCCCCCCCCCN1C(=CC=CC=CC=CC2=[N+](CCCCCCCCCCCC)c3ccccc3C2(C)C)C(C)(C)c2ccccc21.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/2C51H77N2.ClHO4/c2*1-7-9-11-13-15-17-19-21-26-34-42-52-46-38-32-30-36-44(46)50(3,4)48(52)40-28-24-23-25-29-41-49-51(5,6)45-37-31-33-39-47(45)53(49)43-35-27-22-20-18-16-14-12-10-8-2;2-1(3,4)5/h2*23-25,28-33,36-41H,7-22,26-27,34-35,42-43H2,1-6H3;(H,2,3,4,5)/q2*+1;/p-1
InChIKeyNVAXNYLTOVVRMM-UHFFFAOYSA-M
XLogP25.75
TPSA104.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds52
Heavy Atoms111
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001535.83
LogP ≤ 525.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[(E,3Z)-3-(3,3-dimethyl-1-octadecylindol-2-ylidene)prop-1-enyl]-1-heptadecyl-3,3-dimethylindol-1-ium perchlorate
CID 10463512
(2Z)-2-[(2E,4E)-5-(3,3-dimethyl-1-octadecylindol-1-ium-2-yl)penta-2,4-dienylidene]-3,3-dimethyl-1-octadecylindole
CID 6060441
(2E)-2-[(2E,4E)-5-(3,3-dimethyl-1-octadecylindol-1-ium-2-yl)penta-2,4-dienylidene]-3,3-dimethyl-1-octadecylindole bromide
CID 131637555
2-[5-(3,3-dimethyl-1-propylindol-1-ium-2-yl)penta-2,4-dienylidene]-1-hexyl-3,3-dimethylindole
CID 123469576
(2Z)-1-dodecyl-2-[(E)-3-(1-dodecyl-3,3-dimethylindol-1-ium-2-yl)prop-2-enylidene]-3,3-dimethylindole
CID 6913098
2-[3-(3,3-dimethyl-1-tetradecylindol-2-ylidene)prop-1-enyl]-1-docosyl-3,3-dimethylindol-1-ium
CID 172916040
1-butyl-2-[3-(1-butyl-3,3-dimethylindol-1-ium-2-yl)prop-2-enylidene]-3,3-dimethylindole perchlorate
CID 158174998
1-hexyl-2-[7-(1-hexyl-3,3-dimethylindol-1-ium-2-yl)hepta-2,4,6-trienylidene]-3,3-dimethylindole;methyl sulfate
CID 88680443
1-benzyl-2-[(1E,3E,5E)-5-(1-heptyl-3,3-dimethylindol-2-ylidene)penta-1,3-dienyl]-3,3-dimethylindol-1-ium
CID 153488960
(2Z)-3-butyl-2-[(2E,4E)-5-(3-butyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]-1,1-dimethylbenzo[e]indole;1-dodecyl-2-[7-(1-dodecyl-3,3-dimethylindol-1-ium-2-yl)hepta-2,4,6-trienylidene]-3,3-dimethylindole;(2Z)-1-dodecyl-2-[(2E,4E)-5-(1-dodecyl-3,3-dimethylindol-1-ium-2-yl)penta-2,4-dienylidene]-3,3-dimethylindole;(2Z)-1-dodecyl-2-[(E)-3-(1-dodecyl-3,3-dimethylindol-1-ium-2-yl)prop-2-enylidene]-3,3-dimethylindole;chloride;triperchlorate
CID 158972867
3-[2-[(E,3E)-3-(1-butyl-3,3-dimethylindol-2-ylidene)prop-1-enyl]-3,3-dimethylindol-1-ium-1-yl]propan-1-ol
CID 142174987
(2E)-2-[(2E,4E)-5-(1-docosyl-3,3-dimethylindol-1-ium-2-yl)penta-2,4-dienylidene]-3,3-dimethyl-5-nitro-1-tetradecylindole iodide
CID 24895926

Frequently Asked Questions

What is the IUPAC name of bis(1-dodecyl-2-[7-(1-dodecyl-3,3-dimethylindol-1-ium-2-yl)hepta-2,4,6-trienylidene]-3,3-dimethylindole);perchlorate?
The IUPAC name of bis(1-dodecyl-2-[7-(1-dodecyl-3,3-dimethylindol-1-ium-2-yl)hepta-2,4,6-trienylidene]-3,3-dimethylindole);perchlorate (CID 159893442) is bis(1-dodecyl-2-[7-(1-dodecyl-3,3-dimethylindol-1-ium-2-yl)hepta-2,4,6-trienylidene]-3,3-dimethylindole);perchlorate.
What is the SMILES notation for bis(1-dodecyl-2-[7-(1-dodecyl-3,3-dimethylindol-1-ium-2-yl)hepta-2,4,6-trienylidene]-3,3-dimethylindole);perchlorate?
The canonical SMILES for bis(1-dodecyl-2-[7-(1-dodecyl-3,3-dimethylindol-1-ium-2-yl)hepta-2,4,6-trienylidene]-3,3-dimethylindole);perchlorate is CCCCCCCCCCCCN1C(=CC=CC=CC=CC2=[N+](CCCCCCCCCCCC)c3ccccc3C2(C)C)C(C)(C)c2ccccc21.CCCCCCCCCCCCN1C(=CC=CC=CC=CC2=[N+](CCCCCCCCCCCC)c3ccccc3C2(C)C)C(C)(C)c2ccccc21.[O-][Cl+3]([O-])([O-])[O-].
What is the InChIKey of bis(1-dodecyl-2-[7-(1-dodecyl-3,3-dimethylindol-1-ium-2-yl)hepta-2,4,6-trienylidene]-3,3-dimethylindole);perchlorate?
The InChIKey is NVAXNYLTOVVRMM-UHFFFAOYSA-M. The full InChI is InChI=1S/2C51H77N2.ClHO4/c2*1-7-9-11-13-15-17-19-21-26-34-42-52-46-38-32-30-36-44(46)50(3,4)48(52)40-28-24-23-25-29-41-49-51(5,6)45-37-31-33-39-47(45)53(49)43-35-27-22-20-18-16-14-12-10-8-2;2-1(3,4)5/h2*23-25,28-33,36-41H,7-22,26-27,34-35,42-43H2,1-6H3;(H,2,3,4,5)/q2*+1;/p-1.
What are the key properties of bis(1-dodecyl-2-[7-(1-dodecyl-3,3-dimethylindol-1-ium-2-yl)hepta-2,4,6-trienylidene]-3,3-dimethylindole);perchlorate?
bis(1-dodecyl-2-[7-(1-dodecyl-3,3-dimethylindol-1-ium-2-yl)hepta-2,4,6-trienylidene]-3,3-dimethylindole);perchlorate has a molecular weight of 1535.83 g/mol, XLogP of 25.75, 52 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1-dodecyl-2-[7-(1-dodecyl-3,3-dimethylindol-1-ium-2-yl)hepta-2,4,6-trienylidene]-3,3-dimethylindole);perchlorate is sourced from PubChem (CID 159893442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).