2-[3-(3,3-dimethyl-1-tetradecylindol-2-ylidene)prop-1-enyl]-1-docosyl-3,3-dimethylindol-1-ium

C59H97N2+ — CID 172916040

IUPAC2-[3-(3,3-dimethyl-1-tetradecylindol-2-ylidene)prop-1-enyl]-1-docosyl-3,3-dimethylindol-1-ium
SMILESCCCCCCCCCCCCCCCCCCCCCC[N+]1=C(C=CC=C2N(CCCCCCCCCCCCCC)c3ccccc3C2(C)C)C(C)(C)c2ccccc21
InChIInChI=1S/C59H97N2/c1-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-30-32-34-36-42-51-61-55-47-40-38-45-53(55)59(5,6)57(61)49-43-48-56-58(3,4)52-44-37-39-46-54(52)60(56)50-41-35-33-31-29-20-18-16-14-12-10-8-2/h37-40,43-49H,7-36,41-42,50-51H2,1-6H3/q+1
InChIKeyNXWQNQLOHKPIRX-UHFFFAOYSA-N
MW834.44 g/mol
LogP18.82
Rot. Bonds36

About 2-[3-(3,3-dimethyl-1-tetradecylindol-2-ylidene)prop-1-enyl]-1-docosyl-3,3-dimethylindol-1-ium

2-[3-(3,3-dimethyl-1-tetradecylindol-2-ylidene)prop-1-enyl]-1-docosyl-3,3-dimethylindol-1-ium (PubChem CID 172916040) has the molecular formula C59H97N2+ and a molecular weight of 834.44 g/mol. Its IUPAC name is 2-[3-(3,3-dimethyl-1-tetradecylindol-2-ylidene)prop-1-enyl]-1-docosyl-3,3-dimethylindol-1-ium.

Molecular Properties

Compound Name2-[3-(3,3-dimethyl-1-tetradecylindol-2-ylidene)prop-1-enyl]-1-docosyl-3,3-dimethylindol-1-ium
PubChem CID172916040
Molecular FormulaC59H97N2+
Molecular Weight834.44 g/mol
Exact Mass833.76
IUPAC Name2-[3-(3,3-dimethyl-1-tetradecylindol-2-ylidene)prop-1-enyl]-1-docosyl-3,3-dimethylindol-1-ium
SMILESCCCCCCCCCCCCCCCCCCCCCC[N+]1=C(C=CC=C2N(CCCCCCCCCCCCCC)c3ccccc3C2(C)C)C(C)(C)c2ccccc21
InChIInChI=1S/C59H97N2/c1-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-30-32-34-36-42-51-61-55-47-40-38-45-53(55)59(5,6)57(61)49-43-48-56-58(3,4)52-44-37-39-46-54(52)60(56)50-41-35-33-31-29-20-18-16-14-12-10-8-2/h37-40,43-49H,7-36,41-42,50-51H2,1-6H3/q+1
InChIKeyNXWQNQLOHKPIRX-UHFFFAOYSA-N
XLogP18.82
TPSA6.25 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds36
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500834.44
LogP ≤ 518.82
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': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

(2Z)-1-dodecyl-2-[(E)-3-(1-dodecyl-3,3-dimethylindol-1-ium-2-yl)prop-2-enylidene]-3,3-dimethylindole
CID 6913098
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
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
2-[5-(3,3-dimethyl-1-propylindol-1-ium-2-yl)penta-2,4-dienylidene]-1-hexyl-3,3-dimethylindole
CID 123469576
1-butyl-2-[3-(1-butyl-3,3-dimethylindol-1-ium-2-yl)prop-2-enylidene]-3,3-dimethylindole perchlorate
CID 158174998
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
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
6-[(2Z)-2-[(E)-3-(3,3-dimethyl-1-propylindol-1-ium-2-yl)prop-2-enylidene]-3,3-dimethylindol-1-yl]hexanoic acid bromide
CID 112758622
6-[2-[3-(3,3-dimethyl-1-propylindol-1-ium-2-yl)prop-2-enylidene]-3,3-dimethylindol-1-yl]hexanoic acid bromide
CID 175153013

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3,3-dimethyl-1-tetradecylindol-2-ylidene)prop-1-enyl]-1-docosyl-3,3-dimethylindol-1-ium?
The IUPAC name of 2-[3-(3,3-dimethyl-1-tetradecylindol-2-ylidene)prop-1-enyl]-1-docosyl-3,3-dimethylindol-1-ium (CID 172916040) is 2-[3-(3,3-dimethyl-1-tetradecylindol-2-ylidene)prop-1-enyl]-1-docosyl-3,3-dimethylindol-1-ium.
What is the SMILES notation for 2-[3-(3,3-dimethyl-1-tetradecylindol-2-ylidene)prop-1-enyl]-1-docosyl-3,3-dimethylindol-1-ium?
The canonical SMILES for 2-[3-(3,3-dimethyl-1-tetradecylindol-2-ylidene)prop-1-enyl]-1-docosyl-3,3-dimethylindol-1-ium is CCCCCCCCCCCCCCCCCCCCCC[N+]1=C(C=CC=C2N(CCCCCCCCCCCCCC)c3ccccc3C2(C)C)C(C)(C)c2ccccc21.
What is the InChIKey of 2-[3-(3,3-dimethyl-1-tetradecylindol-2-ylidene)prop-1-enyl]-1-docosyl-3,3-dimethylindol-1-ium?
The InChIKey is NXWQNQLOHKPIRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H97N2/c1-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-30-32-34-36-42-51-61-55-47-40-38-45-53(55)59(5,6)57(61)49-43-48-56-58(3,4)52-44-37-39-46-54(52)60(56)50-41-35-33-31-29-20-18-16-14-12-10-8-2/h37-40,43-49H,7-36,41-42,50-51H2,1-6H3/q+1.
What are the key properties of 2-[3-(3,3-dimethyl-1-tetradecylindol-2-ylidene)prop-1-enyl]-1-docosyl-3,3-dimethylindol-1-ium?
2-[3-(3,3-dimethyl-1-tetradecylindol-2-ylidene)prop-1-enyl]-1-docosyl-3,3-dimethylindol-1-ium has a molecular weight of 834.44 g/mol, XLogP of 18.82, 36 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3,3-dimethyl-1-tetradecylindol-2-ylidene)prop-1-enyl]-1-docosyl-3,3-dimethylindol-1-ium is sourced from PubChem (CID 172916040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).