6-[5-(1-benzothiophen-2-yl)-2-[(1E,3E,5E)-5-(1-ethyl-3,3-dimethyl-5-nitroindol-2-ylidene)penta-1,3-dienyl]-3,3-dimethylindol-1-ium-1-yl]hexanoate

C41H43N3O4S — CID 58723009

IUPAC6-[5-(1-benzothiophen-2-yl)-2-[(1E,3E,5E)-5-(1-ethyl-3,3-dimethyl-5-nitroindol-2-ylidene)penta-1,3-dienyl]-3,3-dimethylindol-1-ium-1-yl]hexanoate
SMILESCCN1/C(=C/C=C/C=C/C2=[N+](CCCCCC(=O)[O-])c3ccc(-c4cc5ccccc5s4)cc3C2(C)C)C(C)(C)c2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C41H43N3O4S/c1-6-42-33-23-21-30(44(47)48)27-32(33)41(4,5)37(42)17-9-7-10-18-38-40(2,3)31-25-29(36-26-28-15-12-13-16-35(28)49-36)20-22-34(31)43(38)24-14-8-11-19-39(45)46/h7,9-10,12-13,15-18,20-23,25-27H,6,8,11,14,19,24H2,1-5H3
InChIKeyIKUSBWBAJDAWTE-UHFFFAOYSA-N
MW673.88 g/mol
LogP8.98
Rot. Bonds12

About 6-[5-(1-benzothiophen-2-yl)-2-[(1E,3E,5E)-5-(1-ethyl-3,3-dimethyl-5-nitroindol-2-ylidene)penta-1,3-dienyl]-3,3-dimethylindol-1-ium-1-yl]hexanoate

6-[5-(1-benzothiophen-2-yl)-2-[(1E,3E,5E)-5-(1-ethyl-3,3-dimethyl-5-nitroindol-2-ylidene)penta-1,3-dienyl]-3,3-dimethylindol-1-ium-1-yl]hexanoate (PubChem CID 58723009) has the molecular formula C41H43N3O4S and a molecular weight of 673.88 g/mol. Its IUPAC name is 6-[5-(1-benzothiophen-2-yl)-2-[(1E,3E,5E)-5-(1-ethyl-3,3-dimethyl-5-nitroindol-2-ylidene)penta-1,3-dienyl]-3,3-dimethylindol-1-ium-1-yl]hexanoate.

Molecular Properties

Compound Name6-[5-(1-benzothiophen-2-yl)-2-[(1E,3E,5E)-5-(1-ethyl-3,3-dimethyl-5-nitroindol-2-ylidene)penta-1,3-dienyl]-3,3-dimethylindol-1-ium-1-yl]hexanoate
PubChem CID58723009
Molecular FormulaC41H43N3O4S
Molecular Weight673.88 g/mol
Exact Mass673.30
IUPAC Name6-[5-(1-benzothiophen-2-yl)-2-[(1E,3E,5E)-5-(1-ethyl-3,3-dimethyl-5-nitroindol-2-ylidene)penta-1,3-dienyl]-3,3-dimethylindol-1-ium-1-yl]hexanoate
SMILESCCN1/C(=C/C=C/C=C/C2=[N+](CCCCCC(=O)[O-])c3ccc(-c4cc5ccccc5s4)cc3C2(C)C)C(C)(C)c2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C41H43N3O4S/c1-6-42-33-23-21-30(44(47)48)27-32(33)41(4,5)37(42)17-9-7-10-18-38-40(2,3)31-25-29(36-26-28-15-12-13-16-35(28)49-36)20-22-34(31)43(38)24-14-8-11-19-39(45)46/h7,9-10,12-13,15-18,20-23,25-27H,6,8,11,14,19,24H2,1-5H3
InChIKeyIKUSBWBAJDAWTE-UHFFFAOYSA-N
XLogP8.98
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500673.88
LogP ≤ 58.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

6-[2-[5-(1-ethyl-3,3-dimethylindol-2-ylidene)penta-1,3-dienyl]-3,3-dimethylindol-1-ium-1-yl]hexanoate
CID 171364034
(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
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
tert-butyl 6-[2-[(1E,3E,5Z)-5-(1-ethyl-5-iodo-3,3-dimethylindol-2-ylidene)penta-1,3-dienyl]-5-iodo-3,3-dimethylindol-1-ium-1-yl]hexanoate
CID 58703900
1-butyl-2-[3-(1-ethyl-5-methoxy-3,3-dimethylindol-2-ylidene)prop-1-enyl]-3,3-dimethyl-5-nitroindol-1-ium
CID 72606771
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
(2Z)-2-[(2E,4E)-5-[1-(5-carboxypentyl)-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]penta-2,4-dienylidene]-1-ethyl-3,3-dimethylindole-5-sulfonate
CID 91811031
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
1-(6,13-dioxopentadecyl)-2-[(1E,3E,5Z)-5-(1-ethyl-3,3,5-trimethylindol-2-ylidene)penta-1,3-dienyl]-3,3-dimethylindol-1-ium-5-sulfonate
CID 167670631
2-[5-[3,3-dimethyl-1-[6-oxo-6-(2-sulfoethylsulfanyl)hexyl]-5-sulfoindol-1-ium-2-yl]penta-2,4-dienylidene]-1-ethyl-3,3-dimethylindole-5-sulfonate
CID 172847997
(2E)-2-[(2E,4E,6E)-7-[1-[6-(2,5-dihydroxypyrrol-1-yl)oxy-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]hepta-2,4,6-trienylidene]-1-ethyl-3,3-dimethylindole-5-sulfonic acid
CID 123288549
2-[(2E,4E)-5-[3,3-dimethyl-1-[6-(2-methylsulfonylsulfanylethylamino)-6-oxohexyl]-5-sulfoindol-1-ium-2-yl]penta-2,4-dienylidene]-1-ethyl-3,3-dimethylindole-5-sulfonic acid
CID 163285027

Frequently Asked Questions

What is the IUPAC name of 6-[5-(1-benzothiophen-2-yl)-2-[(1E,3E,5E)-5-(1-ethyl-3,3-dimethyl-5-nitroindol-2-ylidene)penta-1,3-dienyl]-3,3-dimethylindol-1-ium-1-yl]hexanoate?
The IUPAC name of 6-[5-(1-benzothiophen-2-yl)-2-[(1E,3E,5E)-5-(1-ethyl-3,3-dimethyl-5-nitroindol-2-ylidene)penta-1,3-dienyl]-3,3-dimethylindol-1-ium-1-yl]hexanoate (CID 58723009) is 6-[5-(1-benzothiophen-2-yl)-2-[(1E,3E,5E)-5-(1-ethyl-3,3-dimethyl-5-nitroindol-2-ylidene)penta-1,3-dienyl]-3,3-dimethylindol-1-ium-1-yl]hexanoate.
What is the SMILES notation for 6-[5-(1-benzothiophen-2-yl)-2-[(1E,3E,5E)-5-(1-ethyl-3,3-dimethyl-5-nitroindol-2-ylidene)penta-1,3-dienyl]-3,3-dimethylindol-1-ium-1-yl]hexanoate?
The canonical SMILES for 6-[5-(1-benzothiophen-2-yl)-2-[(1E,3E,5E)-5-(1-ethyl-3,3-dimethyl-5-nitroindol-2-ylidene)penta-1,3-dienyl]-3,3-dimethylindol-1-ium-1-yl]hexanoate is CCN1/C(=C/C=C/C=C/C2=[N+](CCCCCC(=O)[O-])c3ccc(-c4cc5ccccc5s4)cc3C2(C)C)C(C)(C)c2cc([N+](=O)[O-])ccc21.
What is the InChIKey of 6-[5-(1-benzothiophen-2-yl)-2-[(1E,3E,5E)-5-(1-ethyl-3,3-dimethyl-5-nitroindol-2-ylidene)penta-1,3-dienyl]-3,3-dimethylindol-1-ium-1-yl]hexanoate?
The InChIKey is IKUSBWBAJDAWTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H43N3O4S/c1-6-42-33-23-21-30(44(47)48)27-32(33)41(4,5)37(42)17-9-7-10-18-38-40(2,3)31-25-29(36-26-28-15-12-13-16-35(28)49-36)20-22-34(31)43(38)24-14-8-11-19-39(45)46/h7,9-10,12-13,15-18,20-23,25-27H,6,8,11,14,19,24H2,1-5H3.
What are the key properties of 6-[5-(1-benzothiophen-2-yl)-2-[(1E,3E,5E)-5-(1-ethyl-3,3-dimethyl-5-nitroindol-2-ylidene)penta-1,3-dienyl]-3,3-dimethylindol-1-ium-1-yl]hexanoate?
6-[5-(1-benzothiophen-2-yl)-2-[(1E,3E,5E)-5-(1-ethyl-3,3-dimethyl-5-nitroindol-2-ylidene)penta-1,3-dienyl]-3,3-dimethylindol-1-ium-1-yl]hexanoate has a molecular weight of 673.88 g/mol, XLogP of 8.98, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-(1-benzothiophen-2-yl)-2-[(1E,3E,5E)-5-(1-ethyl-3,3-dimethyl-5-nitroindol-2-ylidene)penta-1,3-dienyl]-3,3-dimethylindol-1-ium-1-yl]hexanoate is sourced from PubChem (CID 58723009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).