6-[2-[5-(1-ethyl-3,3-dimethylindol-2-ylidene)penta-1,3-dienyl]-3,3-dimethylindol-1-ium-1-yl]-N-[[1-[(3,4,5,6-tetrahydroxyoxan-2-yl)methyl]triazol-4-yl]methyl]hexanamide

C42H55N6O6+ — CID 123181322

IUPAC6-[2-[5-(1-ethyl-3,3-dimethylindol-2-ylidene)penta-1,3-dienyl]-3,3-dimethylindol-1-ium-1-yl]-N-[[1-[(3,4,5,6-tetrahydroxyoxan-2-yl)methyl]triazol-4-yl]methyl]hexanamide
SMILESCCN1C(=CC=CC=CC2=[N+](CCCCCC(=O)NCc3cn(CC4OC(O)C(O)C(O)C4O)nn3)c3ccccc3C2(C)C)C(C)(C)c2ccccc21
InChIInChI=1S/C42H54N6O6/c1-6-47-31-19-14-12-17-29(31)41(2,3)34(47)21-9-7-10-22-35-42(4,5)30-18-13-15-20-32(30)48(35)24-16-8-11-23-36(49)43-25-28-26-46(45-44-28)27-33-37(50)38(51)39(52)40(53)54-33/h7,9-10,12-15,17-22,26,33,37-40,50-53H,6,8,11,16,23-25,27H2,1-5H3/p+1
InChIKeyOPRFQRMXUFWWGI-UHFFFAOYSA-O
MW739.94 g/mol
LogP4.14
Rot. Bonds14

About 6-[2-[5-(1-ethyl-3,3-dimethylindol-2-ylidene)penta-1,3-dienyl]-3,3-dimethylindol-1-ium-1-yl]-N-[[1-[(3,4,5,6-tetrahydroxyoxan-2-yl)methyl]triazol-4-yl]methyl]hexanamide

6-[2-[5-(1-ethyl-3,3-dimethylindol-2-ylidene)penta-1,3-dienyl]-3,3-dimethylindol-1-ium-1-yl]-N-[[1-[(3,4,5,6-tetrahydroxyoxan-2-yl)methyl]triazol-4-yl]methyl]hexanamide (PubChem CID 123181322) has the molecular formula C42H55N6O6+ and a molecular weight of 739.94 g/mol. Its IUPAC name is 6-[2-[5-(1-ethyl-3,3-dimethylindol-2-ylidene)penta-1,3-dienyl]-3,3-dimethylindol-1-ium-1-yl]-N-[[1-[(3,4,5,6-tetrahydroxyoxan-2-yl)methyl]triazol-4-yl]methyl]hexanamide.

Molecular Properties

Compound Name6-[2-[5-(1-ethyl-3,3-dimethylindol-2-ylidene)penta-1,3-dienyl]-3,3-dimethylindol-1-ium-1-yl]-N-[[1-[(3,4,5,6-tetrahydroxyoxan-2-yl)methyl]triazol-4-yl]methyl]hexanamide
PubChem CID123181322
Molecular FormulaC42H55N6O6+
Molecular Weight739.94 g/mol
Exact Mass739.42
IUPAC Name6-[2-[5-(1-ethyl-3,3-dimethylindol-2-ylidene)penta-1,3-dienyl]-3,3-dimethylindol-1-ium-1-yl]-N-[[1-[(3,4,5,6-tetrahydroxyoxan-2-yl)methyl]triazol-4-yl]methyl]hexanamide
SMILESCCN1C(=CC=CC=CC2=[N+](CCCCCC(=O)NCc3cn(CC4OC(O)C(O)C(O)C4O)nn3)c3ccccc3C2(C)C)C(C)(C)c2ccccc21
InChIInChI=1S/C42H54N6O6/c1-6-47-31-19-14-12-17-29(31)41(2,3)34(47)21-9-7-10-22-35-42(4,5)30-18-13-15-20-32(30)48(35)24-16-8-11-23-36(49)43-25-28-26-46(45-44-28)27-33-37(50)38(51)39(52)40(53)54-33/h7,9-10,12-15,17-22,26,33,37-40,50-53H,6,8,11,16,23-25,27H2,1-5H3/p+1
InChIKeyOPRFQRMXUFWWGI-UHFFFAOYSA-O
XLogP4.14
TPSA156.21 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms54
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500739.94
LogP ≤ 54.14
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

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

N-ethyl-6-[2-[(1E,3E,5E)-5-(1-ethyl-3,3-dimethylindol-2-ylidene)penta-1,3-dienyl]-3,3-dimethylindol-1-ium-1-yl]hexanamide
CID 59027358
6-[(2E)-2-[(2E,4E,6E)-7-[1-(5-carboxypentyl)-3,3-dimethylindol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3-dimethylindol-1-yl]hexanoic acid bromide
CID 171361435
2-[2-[6-[2-[3-(1-ethyl-3,3-dimethylindol-2-ylidene)prop-1-enyl]-3,3-dimethylindol-1-ium-1-yl]hexanoylamino]ethoxy]ethoxy-methylphosphinate
CID 76798915
8-[2-[5-(1-ethyl-3,3-dimethylindol-2-ylidene)penta-1,3-dienyl]-3,3,5-trimethylindol-1-ium-1-yl]-2,2-dimethyloctan-3-one
CID 158109355
2-[5-[1-[8-(2-ethenylsulfonylethylamino)-8-oxooctyl]-3,3-dimethylindol-1-ium-2-yl]penta-2,4-dienylidene]-1-ethyl-3,3-dimethylindole-5-sulfonate
CID 172741776
2-[2-[6-[2-[(E,3E)-3-(1-ethyl-3,3-dimethylindol-2-ylidene)prop-1-enyl]-3,3-dimethylindol-1-ium-1-yl]hexanoylamino]ethoxy]ethyl methyl hydrogen phosphate
CID 134359579
(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
3-aminopropyl-[3-[3-[2-[(E,3E)-3-(1-ethyl-3,3-dimethylindol-2-ylidene)prop-1-enyl]-3,3-dimethylindol-1-ium-1-yl]propanoylamino]propyl]-dimethylazanium
CID 59875182
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-hexyl-2-[7-(1-hexyl-3,3-dimethylindol-1-ium-2-yl)hepta-2,4,6-trienylidene]-3,3-dimethylindole;methyl sulfate
CID 88680443

Frequently Asked Questions

What is the IUPAC name of 6-[2-[5-(1-ethyl-3,3-dimethylindol-2-ylidene)penta-1,3-dienyl]-3,3-dimethylindol-1-ium-1-yl]-N-[[1-[(3,4,5,6-tetrahydroxyoxan-2-yl)methyl]triazol-4-yl]methyl]hexanamide?
The IUPAC name of 6-[2-[5-(1-ethyl-3,3-dimethylindol-2-ylidene)penta-1,3-dienyl]-3,3-dimethylindol-1-ium-1-yl]-N-[[1-[(3,4,5,6-tetrahydroxyoxan-2-yl)methyl]triazol-4-yl]methyl]hexanamide (CID 123181322) is 6-[2-[5-(1-ethyl-3,3-dimethylindol-2-ylidene)penta-1,3-dienyl]-3,3-dimethylindol-1-ium-1-yl]-N-[[1-[(3,4,5,6-tetrahydroxyoxan-2-yl)methyl]triazol-4-yl]methyl]hexanamide.
What is the SMILES notation for 6-[2-[5-(1-ethyl-3,3-dimethylindol-2-ylidene)penta-1,3-dienyl]-3,3-dimethylindol-1-ium-1-yl]-N-[[1-[(3,4,5,6-tetrahydroxyoxan-2-yl)methyl]triazol-4-yl]methyl]hexanamide?
The canonical SMILES for 6-[2-[5-(1-ethyl-3,3-dimethylindol-2-ylidene)penta-1,3-dienyl]-3,3-dimethylindol-1-ium-1-yl]-N-[[1-[(3,4,5,6-tetrahydroxyoxan-2-yl)methyl]triazol-4-yl]methyl]hexanamide is CCN1C(=CC=CC=CC2=[N+](CCCCCC(=O)NCc3cn(CC4OC(O)C(O)C(O)C4O)nn3)c3ccccc3C2(C)C)C(C)(C)c2ccccc21.
What is the InChIKey of 6-[2-[5-(1-ethyl-3,3-dimethylindol-2-ylidene)penta-1,3-dienyl]-3,3-dimethylindol-1-ium-1-yl]-N-[[1-[(3,4,5,6-tetrahydroxyoxan-2-yl)methyl]triazol-4-yl]methyl]hexanamide?
The InChIKey is OPRFQRMXUFWWGI-UHFFFAOYSA-O. The full InChI is InChI=1S/C42H54N6O6/c1-6-47-31-19-14-12-17-29(31)41(2,3)34(47)21-9-7-10-22-35-42(4,5)30-18-13-15-20-32(30)48(35)24-16-8-11-23-36(49)43-25-28-26-46(45-44-28)27-33-37(50)38(51)39(52)40(53)54-33/h7,9-10,12-15,17-22,26,33,37-40,50-53H,6,8,11,16,23-25,27H2,1-5H3/p+1.
What are the key properties of 6-[2-[5-(1-ethyl-3,3-dimethylindol-2-ylidene)penta-1,3-dienyl]-3,3-dimethylindol-1-ium-1-yl]-N-[[1-[(3,4,5,6-tetrahydroxyoxan-2-yl)methyl]triazol-4-yl]methyl]hexanamide?
6-[2-[5-(1-ethyl-3,3-dimethylindol-2-ylidene)penta-1,3-dienyl]-3,3-dimethylindol-1-ium-1-yl]-N-[[1-[(3,4,5,6-tetrahydroxyoxan-2-yl)methyl]triazol-4-yl]methyl]hexanamide has a molecular weight of 739.94 g/mol, XLogP of 4.14, 14 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[5-(1-ethyl-3,3-dimethylindol-2-ylidene)penta-1,3-dienyl]-3,3-dimethylindol-1-ium-1-yl]-N-[[1-[(3,4,5,6-tetrahydroxyoxan-2-yl)methyl]triazol-4-yl]methyl]hexanamide is sourced from PubChem (CID 123181322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).