1-hexyl-2-[7-(1-hexyl-3,3-dimethylindol-1-ium-2-yl)hepta-2,4,6-trienylidene]-3,3-dimethylindole;methyl sulfate

C40H56N2O4S — CID 88680443

IUPAC1-hexyl-2-[7-(1-hexyl-3,3-dimethylindol-1-ium-2-yl)hepta-2,4,6-trienylidene]-3,3-dimethylindole;methyl sulfate
SMILESCCCCCCN1C(=CC=CC=CC=CC2=[N+](CCCCCC)c3ccccc3C2(C)C)C(C)(C)c2ccccc21.COS(=O)(=O)[O-]
InChIInChI=1S/C39H53N2.CH4O4S/c1-7-9-11-22-30-40-34-26-20-18-24-32(34)38(3,4)36(40)28-16-14-13-15-17-29-37-39(5,6)33-25-19-21-27-35(33)41(37)31-23-12-10-8-2;1-5-6(2,3)4/h13-21,24-29H,7-12,22-23,30-31H2,1-6H3;1H3,(H,2,3,4)/q+1;/p-1
InChIKeyLYPSUDVOCUCCPO-UHFFFAOYSA-M
MW660.97 g/mol
LogP9.67
Rot. Bonds15

About 1-hexyl-2-[7-(1-hexyl-3,3-dimethylindol-1-ium-2-yl)hepta-2,4,6-trienylidene]-3,3-dimethylindole;methyl sulfate

1-hexyl-2-[7-(1-hexyl-3,3-dimethylindol-1-ium-2-yl)hepta-2,4,6-trienylidene]-3,3-dimethylindole;methyl sulfate (PubChem CID 88680443) has the molecular formula C40H56N2O4S and a molecular weight of 660.97 g/mol. Its IUPAC name is 1-hexyl-2-[7-(1-hexyl-3,3-dimethylindol-1-ium-2-yl)hepta-2,4,6-trienylidene]-3,3-dimethylindole;methyl sulfate.

Molecular Properties

Compound Name1-hexyl-2-[7-(1-hexyl-3,3-dimethylindol-1-ium-2-yl)hepta-2,4,6-trienylidene]-3,3-dimethylindole;methyl sulfate
PubChem CID88680443
Molecular FormulaC40H56N2O4S
Molecular Weight660.97 g/mol
Exact Mass660.40
IUPAC Name1-hexyl-2-[7-(1-hexyl-3,3-dimethylindol-1-ium-2-yl)hepta-2,4,6-trienylidene]-3,3-dimethylindole;methyl sulfate
SMILESCCCCCCN1C(=CC=CC=CC=CC2=[N+](CCCCCC)c3ccccc3C2(C)C)C(C)(C)c2ccccc21.COS(=O)(=O)[O-]
InChIInChI=1S/C39H53N2.CH4O4S/c1-7-9-11-22-30-40-34-26-20-18-24-32(34)38(3,4)36(40)28-16-14-13-15-17-29-37-39(5,6)33-25-19-21-27-35(33)41(37)31-23-12-10-8-2;1-5-6(2,3)4/h13-21,24-29H,7-12,22-23,30-31H2,1-6H3;1H3,(H,2,3,4)/q+1;/p-1
InChIKeyLYPSUDVOCUCCPO-UHFFFAOYSA-M
XLogP9.67
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.97
LogP ≤ 59.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

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Related Compounds

(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
2-[3-(3,3-dimethyl-1-tetradecylindol-2-ylidene)prop-1-enyl]-1-docosyl-3,3-dimethylindol-1-ium
CID 172916040
(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
3-[2-[5-[3,3-dimethyl-1-(3-sulfonatopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylindol-1-yl]propane-1-sulfonate
CID 59088417
4-[2-[7-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonic acid
CID 4090077
potassium 4-[(2E)-2-[3-[3,3-dimethyl-1-(4-sulfonatobutyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonate
CID 91866385
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
(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 1-hexyl-2-[7-(1-hexyl-3,3-dimethylindol-1-ium-2-yl)hepta-2,4,6-trienylidene]-3,3-dimethylindole;methyl sulfate?
The IUPAC name of 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) is 1-hexyl-2-[7-(1-hexyl-3,3-dimethylindol-1-ium-2-yl)hepta-2,4,6-trienylidene]-3,3-dimethylindole;methyl sulfate.
What is the SMILES notation for 1-hexyl-2-[7-(1-hexyl-3,3-dimethylindol-1-ium-2-yl)hepta-2,4,6-trienylidene]-3,3-dimethylindole;methyl sulfate?
The canonical SMILES for 1-hexyl-2-[7-(1-hexyl-3,3-dimethylindol-1-ium-2-yl)hepta-2,4,6-trienylidene]-3,3-dimethylindole;methyl sulfate is CCCCCCN1C(=CC=CC=CC=CC2=[N+](CCCCCC)c3ccccc3C2(C)C)C(C)(C)c2ccccc21.COS(=O)(=O)[O-].
What is the InChIKey of 1-hexyl-2-[7-(1-hexyl-3,3-dimethylindol-1-ium-2-yl)hepta-2,4,6-trienylidene]-3,3-dimethylindole;methyl sulfate?
The InChIKey is LYPSUDVOCUCCPO-UHFFFAOYSA-M. The full InChI is InChI=1S/C39H53N2.CH4O4S/c1-7-9-11-22-30-40-34-26-20-18-24-32(34)38(3,4)36(40)28-16-14-13-15-17-29-37-39(5,6)33-25-19-21-27-35(33)41(37)31-23-12-10-8-2;1-5-6(2,3)4/h13-21,24-29H,7-12,22-23,30-31H2,1-6H3;1H3,(H,2,3,4)/q+1;/p-1.
What are the key properties of 1-hexyl-2-[7-(1-hexyl-3,3-dimethylindol-1-ium-2-yl)hepta-2,4,6-trienylidene]-3,3-dimethylindole;methyl sulfate?
1-hexyl-2-[7-(1-hexyl-3,3-dimethylindol-1-ium-2-yl)hepta-2,4,6-trienylidene]-3,3-dimethylindole;methyl sulfate has a molecular weight of 660.97 g/mol, XLogP of 9.67, 15 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hexyl-2-[7-(1-hexyl-3,3-dimethylindol-1-ium-2-yl)hepta-2,4,6-trienylidene]-3,3-dimethylindole;methyl sulfate is sourced from PubChem (CID 88680443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).