(3,5-dinitrophenyl)methyl-[4-(2-ethoxy-2-oxoethyl)-2-[(E,6E)-6-[5-(2-ethoxy-2-oxoethyl)-1,3,3-trimethylindol-2-ylidene]-2-methylhex-4-en-2-yl]phenyl]azanium

C39H47N4O8+ — CID 142079442

IUPAC(3,5-dinitrophenyl)methyl-[4-(2-ethoxy-2-oxoethyl)-2-[(E,6E)-6-[5-(2-ethoxy-2-oxoethyl)-1,3,3-trimethylindol-2-ylidene]-2-methylhex-4-en-2-yl]phenyl]azanium
SMILESCCOC(=O)Cc1ccc([NH2+]Cc2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)c(C(C)(C)C/C=C/C=C2/N(C)c3ccc(CC(=O)OCC)cc3C2(C)C)c1
InChIInChI=1S/C39H46N4O8/c1-8-50-36(44)22-26-13-15-33(40-25-28-18-29(42(46)47)24-30(19-28)43(48)49)31(20-26)38(3,4)17-11-10-12-35-39(5,6)32-21-27(23-37(45)51-9-2)14-16-34(32)41(35)7/h10-16,18-21,24,40H,8-9,17,22-23,25H2,1-7H3/p+1/b11-10+,35-12+
InChIKeyLHERIBBKOBTTHB-XHGZHKEGSA-O
MW699.82 g/mol
LogP6.64
Rot. Bonds15

About (3,5-dinitrophenyl)methyl-[4-(2-ethoxy-2-oxoethyl)-2-[(E,6E)-6-[5-(2-ethoxy-2-oxoethyl)-1,3,3-trimethylindol-2-ylidene]-2-methylhex-4-en-2-yl]phenyl]azanium

(3,5-dinitrophenyl)methyl-[4-(2-ethoxy-2-oxoethyl)-2-[(E,6E)-6-[5-(2-ethoxy-2-oxoethyl)-1,3,3-trimethylindol-2-ylidene]-2-methylhex-4-en-2-yl]phenyl]azanium (PubChem CID 142079442) has the molecular formula C39H47N4O8+ and a molecular weight of 699.82 g/mol. Its IUPAC name is (3,5-dinitrophenyl)methyl-[4-(2-ethoxy-2-oxoethyl)-2-[(E,6E)-6-[5-(2-ethoxy-2-oxoethyl)-1,3,3-trimethylindol-2-ylidene]-2-methylhex-4-en-2-yl]phenyl]azanium.

Molecular Properties

Compound Name(3,5-dinitrophenyl)methyl-[4-(2-ethoxy-2-oxoethyl)-2-[(E,6E)-6-[5-(2-ethoxy-2-oxoethyl)-1,3,3-trimethylindol-2-ylidene]-2-methylhex-4-en-2-yl]phenyl]azanium
PubChem CID142079442
Molecular FormulaC39H47N4O8+
Molecular Weight699.82 g/mol
Exact Mass699.34
IUPAC Name(3,5-dinitrophenyl)methyl-[4-(2-ethoxy-2-oxoethyl)-2-[(E,6E)-6-[5-(2-ethoxy-2-oxoethyl)-1,3,3-trimethylindol-2-ylidene]-2-methylhex-4-en-2-yl]phenyl]azanium
SMILESCCOC(=O)Cc1ccc([NH2+]Cc2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)c(C(C)(C)C/C=C/C=C2/N(C)c3ccc(CC(=O)OCC)cc3C2(C)C)c1
InChIInChI=1S/C39H46N4O8/c1-8-50-36(44)22-26-13-15-33(40-25-28-18-29(42(46)47)24-30(19-28)43(48)49)31(20-26)38(3,4)17-11-10-12-35-39(5,6)32-21-27(23-37(45)51-9-2)14-16-34(32)41(35)7/h10-16,18-21,24,40H,8-9,17,22-23,25H2,1-7H3/p+1/b11-10+,35-12+
InChIKeyLHERIBBKOBTTHB-XHGZHKEGSA-O
XLogP6.64
TPSA158.73 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500699.82
LogP ≤ 56.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (3,5-dinitrophenyl)methyl-[4-(2-ethoxy-2-oxoethyl)-2-[(E,6E)-6-[5-(2-ethoxy-2-oxoethyl)-1,3,3-trimethylindol-2-ylidene]-2-methylhex-4-en-2-yl]phenyl]azanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

acetyloxymethyl 2-[4-[(3,5-dinitrophenyl)methylamino]-3-[(4E,6E)-2-methylnona-4,6-dien-2-yl]phenyl]acetate
CID 142079446
2-[(4E,6E,8E,10E)-10-[1-[(3,5-dinitrophenyl)methyl]-5-methoxy-3,3-dimethylindol-2-ylidene]-2-methyldeca-4,6,8-trien-2-yl]-4-methoxy-N-methylaniline
CID 145055551
ethyl 2-(3-methoxy-5-nitrophenyl)acetate
CID 134640478
ethyl 2-(4-amino-3-nitrophenyl)acetate
CID 23450314
bis(ethyl 2-methyl-2-(4-nitrophenyl)propanoate);ethyl 2-(4-nitrophenyl)acetate;methanol
CID 161288972
N-methyl-2-[2-methyl-10-(1,3,3-trimethylindol-2-ylidene)deca-4,6,8-trien-2-yl]aniline
CID 123300574
ethyl 2-(1,3,3-trimethylindol-2-ylidene)acetate
CID 3275142
(4-tert-butylphenyl)methyl 2-(4-nitrophenyl)acetate
CID 925980
[2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 4-methyl-3-nitrobenzoate
CID 4653174
diethyl 1-methyl-6-nitro-2-oxo-3H-quinoline-4,4-dicarboxylate
CID 44518076
(2Z)-1-pyridin-3-yl-2-(1,3,3-trimethyl-5-nitroindol-2-ylidene)ethanone
CID 6175041
2-[[1-[(3,5-dinitrophenyl)methyl]-3,3-dimethylindol-1-ium-2-yl]methylidene]-4-[(1,3,3-trimethylindol-2-ylidene)methyl]cyclobutane-1,3-dione
CID 73024965

Frequently Asked Questions

What is the IUPAC name of (3,5-dinitrophenyl)methyl-[4-(2-ethoxy-2-oxoethyl)-2-[(E,6E)-6-[5-(2-ethoxy-2-oxoethyl)-1,3,3-trimethylindol-2-ylidene]-2-methylhex-4-en-2-yl]phenyl]azanium?
The IUPAC name of (3,5-dinitrophenyl)methyl-[4-(2-ethoxy-2-oxoethyl)-2-[(E,6E)-6-[5-(2-ethoxy-2-oxoethyl)-1,3,3-trimethylindol-2-ylidene]-2-methylhex-4-en-2-yl]phenyl]azanium (CID 142079442) is (3,5-dinitrophenyl)methyl-[4-(2-ethoxy-2-oxoethyl)-2-[(E,6E)-6-[5-(2-ethoxy-2-oxoethyl)-1,3,3-trimethylindol-2-ylidene]-2-methylhex-4-en-2-yl]phenyl]azanium.
What is the SMILES notation for (3,5-dinitrophenyl)methyl-[4-(2-ethoxy-2-oxoethyl)-2-[(E,6E)-6-[5-(2-ethoxy-2-oxoethyl)-1,3,3-trimethylindol-2-ylidene]-2-methylhex-4-en-2-yl]phenyl]azanium?
The canonical SMILES for (3,5-dinitrophenyl)methyl-[4-(2-ethoxy-2-oxoethyl)-2-[(E,6E)-6-[5-(2-ethoxy-2-oxoethyl)-1,3,3-trimethylindol-2-ylidene]-2-methylhex-4-en-2-yl]phenyl]azanium is CCOC(=O)Cc1ccc([NH2+]Cc2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)c(C(C)(C)C/C=C/C=C2/N(C)c3ccc(CC(=O)OCC)cc3C2(C)C)c1.
What is the InChIKey of (3,5-dinitrophenyl)methyl-[4-(2-ethoxy-2-oxoethyl)-2-[(E,6E)-6-[5-(2-ethoxy-2-oxoethyl)-1,3,3-trimethylindol-2-ylidene]-2-methylhex-4-en-2-yl]phenyl]azanium?
The InChIKey is LHERIBBKOBTTHB-XHGZHKEGSA-O. The full InChI is InChI=1S/C39H46N4O8/c1-8-50-36(44)22-26-13-15-33(40-25-28-18-29(42(46)47)24-30(19-28)43(48)49)31(20-26)38(3,4)17-11-10-12-35-39(5,6)32-21-27(23-37(45)51-9-2)14-16-34(32)41(35)7/h10-16,18-21,24,40H,8-9,17,22-23,25H2,1-7H3/p+1/b11-10+,35-12+.
What are the key properties of (3,5-dinitrophenyl)methyl-[4-(2-ethoxy-2-oxoethyl)-2-[(E,6E)-6-[5-(2-ethoxy-2-oxoethyl)-1,3,3-trimethylindol-2-ylidene]-2-methylhex-4-en-2-yl]phenyl]azanium?
(3,5-dinitrophenyl)methyl-[4-(2-ethoxy-2-oxoethyl)-2-[(E,6E)-6-[5-(2-ethoxy-2-oxoethyl)-1,3,3-trimethylindol-2-ylidene]-2-methylhex-4-en-2-yl]phenyl]azanium has a molecular weight of 699.82 g/mol, XLogP of 6.64, 15 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dinitrophenyl)methyl-[4-(2-ethoxy-2-oxoethyl)-2-[(E,6E)-6-[5-(2-ethoxy-2-oxoethyl)-1,3,3-trimethylindol-2-ylidene]-2-methylhex-4-en-2-yl]phenyl]azanium is sourced from PubChem (CID 142079442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).