8-amino-2-tert-butyl-7-ethyl-6-[2-[2-[(E)-2-(2-hydroxy-5-nitrophenyl)ethenyl]-3,3-dimethylindol-1-ium-1-yl]ethoxycarbonyl]-3,3,5,5,6,7-hexamethylnonanoic acid

C42H62N3O7+ — CID 163685178

IUPAC8-amino-2-tert-butyl-7-ethyl-6-[2-[2-[(E)-2-(2-hydroxy-5-nitrophenyl)ethenyl]-3,3-dimethylindol-1-ium-1-yl]ethoxycarbonyl]-3,3,5,5,6,7-hexamethylnonanoic acid
SMILESCCC(C)(C(C)N)C(C)(C(=O)OCC[N+]1=C(/C=C/c2cc([N+](=O)[O-])ccc2O)C(C)(C)c2ccccc21)C(C)(C)CC(C)(C)C(C(=O)O)C(C)(C)C
InChIInChI=1S/C42H61N3O7/c1-14-41(12,27(2)43)42(13,39(8,9)26-38(6,7)34(35(47)48)37(3,4)5)36(49)52-24-23-44-31-18-16-15-17-30(31)40(10,11)33(44)22-19-28-25-29(45(50)51)20-21-32(28)46/h15-22,25,27,34H,14,23-24,26,43H2,1-13H3,(H,47,48)/p+1
InChIKeyJOGCFUWWZFJJKS-UHFFFAOYSA-O
MW720.97 g/mol
LogP8.89
Rot. Bonds15

About 8-amino-2-tert-butyl-7-ethyl-6-[2-[2-[(E)-2-(2-hydroxy-5-nitrophenyl)ethenyl]-3,3-dimethylindol-1-ium-1-yl]ethoxycarbonyl]-3,3,5,5,6,7-hexamethylnonanoic acid

8-amino-2-tert-butyl-7-ethyl-6-[2-[2-[(E)-2-(2-hydroxy-5-nitrophenyl)ethenyl]-3,3-dimethylindol-1-ium-1-yl]ethoxycarbonyl]-3,3,5,5,6,7-hexamethylnonanoic acid (PubChem CID 163685178) has the molecular formula C42H62N3O7+ and a molecular weight of 720.97 g/mol. Its IUPAC name is 8-amino-2-tert-butyl-7-ethyl-6-[2-[2-[(E)-2-(2-hydroxy-5-nitrophenyl)ethenyl]-3,3-dimethylindol-1-ium-1-yl]ethoxycarbonyl]-3,3,5,5,6,7-hexamethylnonanoic acid.

Molecular Properties

Compound Name8-amino-2-tert-butyl-7-ethyl-6-[2-[2-[(E)-2-(2-hydroxy-5-nitrophenyl)ethenyl]-3,3-dimethylindol-1-ium-1-yl]ethoxycarbonyl]-3,3,5,5,6,7-hexamethylnonanoic acid
PubChem CID163685178
Molecular FormulaC42H62N3O7+
Molecular Weight720.97 g/mol
Exact Mass720.46
IUPAC Name8-amino-2-tert-butyl-7-ethyl-6-[2-[2-[(E)-2-(2-hydroxy-5-nitrophenyl)ethenyl]-3,3-dimethylindol-1-ium-1-yl]ethoxycarbonyl]-3,3,5,5,6,7-hexamethylnonanoic acid
SMILESCCC(C)(C(C)N)C(C)(C(=O)OCC[N+]1=C(/C=C/c2cc([N+](=O)[O-])ccc2O)C(C)(C)c2ccccc21)C(C)(C)CC(C)(C)C(C(=O)O)C(C)(C)C
InChIInChI=1S/C42H61N3O7/c1-14-41(12,27(2)43)42(13,39(8,9)26-38(6,7)34(35(47)48)37(3,4)5)36(49)52-24-23-44-31-18-16-15-17-30(31)40(10,11)33(44)22-19-28-25-29(45(50)51)20-21-32(28)46/h15-22,25,27,34H,14,23-24,26,43H2,1-13H3,(H,47,48)/p+1
InChIKeyJOGCFUWWZFJJKS-UHFFFAOYSA-O
XLogP8.89
TPSA156.00 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500720.97
LogP ≤ 58.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-[3,3-dimethyl-2-[(E)-2-(5-nitro-2-oxidophenyl)ethenyl]indol-1-ium-1-yl]propanoate;manganese
CID 58750907
2-[[3,3-dimethyl-2-[(E)-2-thiophen-3-ylethenyl]indol-1-ium-1-yl]methyl]-4-nitrophenol
CID 136669472
2-[[2-[2-[9,9-dimethyl-7-(N-phenylanilino)fluoren-2-yl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]methyl]-4-nitrophenol
CID 137267067
sodium 2-[(E)-2-[1-[2-(1,4,7,10,13,16,19-heptaoxa-22-azacyclotetracos-22-yl)-2-oxoethyl]-3,3-dimethylindol-1-ium-2-yl]ethenyl]-4-nitrophenolate
CID 177486978
cesium 2-[(E)-2-[1-[2-(1,4,7,10,13,16,19-heptaoxa-22-azacyclotetracos-22-yl)-2-oxoethyl]-3,3-dimethylindol-1-ium-2-yl]ethenyl]-4-nitrophenolate
CID 177494849
2-[[3,3-dimethyl-2-(4-phenylphenyl)indol-1-ium-1-yl]methyl]-4-nitrophenol
CID 24766796
4-[(E)-2-(1-butyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-2-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]phenol iodide
CID 161123894
N-[(E)-2-(3,3-dimethyl-5-nitro-1-propylindol-1-ium-2-yl)ethenyl]aniline perchlorate
CID 158107168
2-[3-(methylamino)prop-1-enyl]-4-nitrophenol
CID 169474036
3-[2-[(E)-2-anilinoethenyl]-3,3-dimethyl-5-nitroindol-1-ium-1-yl]propane-1-sulfonate
CID 177388251
(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
2-(3-bromoprop-1-enyl)-4-nitrophenol
CID 169475913

Frequently Asked Questions

What is the IUPAC name of 8-amino-2-tert-butyl-7-ethyl-6-[2-[2-[(E)-2-(2-hydroxy-5-nitrophenyl)ethenyl]-3,3-dimethylindol-1-ium-1-yl]ethoxycarbonyl]-3,3,5,5,6,7-hexamethylnonanoic acid?
The IUPAC name of 8-amino-2-tert-butyl-7-ethyl-6-[2-[2-[(E)-2-(2-hydroxy-5-nitrophenyl)ethenyl]-3,3-dimethylindol-1-ium-1-yl]ethoxycarbonyl]-3,3,5,5,6,7-hexamethylnonanoic acid (CID 163685178) is 8-amino-2-tert-butyl-7-ethyl-6-[2-[2-[(E)-2-(2-hydroxy-5-nitrophenyl)ethenyl]-3,3-dimethylindol-1-ium-1-yl]ethoxycarbonyl]-3,3,5,5,6,7-hexamethylnonanoic acid.
What is the SMILES notation for 8-amino-2-tert-butyl-7-ethyl-6-[2-[2-[(E)-2-(2-hydroxy-5-nitrophenyl)ethenyl]-3,3-dimethylindol-1-ium-1-yl]ethoxycarbonyl]-3,3,5,5,6,7-hexamethylnonanoic acid?
The canonical SMILES for 8-amino-2-tert-butyl-7-ethyl-6-[2-[2-[(E)-2-(2-hydroxy-5-nitrophenyl)ethenyl]-3,3-dimethylindol-1-ium-1-yl]ethoxycarbonyl]-3,3,5,5,6,7-hexamethylnonanoic acid is CCC(C)(C(C)N)C(C)(C(=O)OCC[N+]1=C(/C=C/c2cc([N+](=O)[O-])ccc2O)C(C)(C)c2ccccc21)C(C)(C)CC(C)(C)C(C(=O)O)C(C)(C)C.
What is the InChIKey of 8-amino-2-tert-butyl-7-ethyl-6-[2-[2-[(E)-2-(2-hydroxy-5-nitrophenyl)ethenyl]-3,3-dimethylindol-1-ium-1-yl]ethoxycarbonyl]-3,3,5,5,6,7-hexamethylnonanoic acid?
The InChIKey is JOGCFUWWZFJJKS-UHFFFAOYSA-O. The full InChI is InChI=1S/C42H61N3O7/c1-14-41(12,27(2)43)42(13,39(8,9)26-38(6,7)34(35(47)48)37(3,4)5)36(49)52-24-23-44-31-18-16-15-17-30(31)40(10,11)33(44)22-19-28-25-29(45(50)51)20-21-32(28)46/h15-22,25,27,34H,14,23-24,26,43H2,1-13H3,(H,47,48)/p+1.
What are the key properties of 8-amino-2-tert-butyl-7-ethyl-6-[2-[2-[(E)-2-(2-hydroxy-5-nitrophenyl)ethenyl]-3,3-dimethylindol-1-ium-1-yl]ethoxycarbonyl]-3,3,5,5,6,7-hexamethylnonanoic acid?
8-amino-2-tert-butyl-7-ethyl-6-[2-[2-[(E)-2-(2-hydroxy-5-nitrophenyl)ethenyl]-3,3-dimethylindol-1-ium-1-yl]ethoxycarbonyl]-3,3,5,5,6,7-hexamethylnonanoic acid has a molecular weight of 720.97 g/mol, XLogP of 8.89, 15 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-amino-2-tert-butyl-7-ethyl-6-[2-[2-[(E)-2-(2-hydroxy-5-nitrophenyl)ethenyl]-3,3-dimethylindol-1-ium-1-yl]ethoxycarbonyl]-3,3,5,5,6,7-hexamethylnonanoic acid is sourced from PubChem (CID 163685178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).