(4-methoxyphenyl)methyl-[(1,3,3-trimethyl-5-nitroindol-2-ylidene)methyl]diazene;methyl hydrogen sulfate

C21H26N4O7S — CID 154735086

IUPAC(4-methoxyphenyl)methyl-[(1,3,3-trimethyl-5-nitroindol-2-ylidene)methyl]diazene;methyl hydrogen sulfate
SMILESCOS(=O)(=O)O.COc1ccc(C/N=N/C=C2N(C)c3ccc([N+](=O)[O-])cc3C2(C)C)cc1
InChIInChI=1S/C20H22N4O3.CH4O4S/c1-20(2)17-11-15(24(25)26)7-10-18(17)23(3)19(20)13-22-21-12-14-5-8-16(27-4)9-6-14;1-5-6(2,3)4/h5-11,13H,12H2,1-4H3;1H3,(H,2,3,4)/b19-13?,22-21+;
InChIKeyWVKDWRJKWRIBER-OXLIYUQFSA-N
MW478.53 g/mol
LogP4.26
Rot. Bonds6

About (4-methoxyphenyl)methyl-[(1,3,3-trimethyl-5-nitroindol-2-ylidene)methyl]diazene;methyl hydrogen sulfate

(4-methoxyphenyl)methyl-[(1,3,3-trimethyl-5-nitroindol-2-ylidene)methyl]diazene;methyl hydrogen sulfate (PubChem CID 154735086) has the molecular formula C21H26N4O7S and a molecular weight of 478.53 g/mol. Its IUPAC name is (4-methoxyphenyl)methyl-[(1,3,3-trimethyl-5-nitroindol-2-ylidene)methyl]diazene;methyl hydrogen sulfate.

Molecular Properties

Compound Name(4-methoxyphenyl)methyl-[(1,3,3-trimethyl-5-nitroindol-2-ylidene)methyl]diazene;methyl hydrogen sulfate
PubChem CID154735086
Molecular FormulaC21H26N4O7S
Molecular Weight478.53 g/mol
Exact Mass478.15
IUPAC Name(4-methoxyphenyl)methyl-[(1,3,3-trimethyl-5-nitroindol-2-ylidene)methyl]diazene;methyl hydrogen sulfate
SMILESCOS(=O)(=O)O.COc1ccc(C/N=N/C=C2N(C)c3ccc([N+](=O)[O-])cc3C2(C)C)cc1
InChIInChI=1S/C20H22N4O3.CH4O4S/c1-20(2)17-11-15(24(25)26)7-10-18(17)23(3)19(20)13-22-21-12-14-5-8-16(27-4)9-6-14;1-5-6(2,3)4/h5-11,13H,12H2,1-4H3;1H3,(H,2,3,4)/b19-13?,22-21+;
InChIKeyWVKDWRJKWRIBER-OXLIYUQFSA-N
XLogP4.26
TPSA143.93 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.53
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

hydrogen sulfate;1-(4-methoxyphenyl)-N-[(1,3,3-trimethyl-5-nitroindol-1-ium-2-yl)methylideneamino]methanamine
CID 57354092
1-[2-[(4-methoxyphenyl)methyl]-4-nitrophenyl]pyrrole
CID 122401185
9,9,10-trimethyl-2-nitroacridine
CID 53253608
1-chloro-2-[(4-methoxyphenyl)methyl]-4-nitrobenzene;methane
CID 159735063
2-[(4-methoxyphenyl)methoxy]-5-nitrobenzaldehyde
CID 28880484
(2-nitrophenyl)-[(1,3,3-trimethylindol-2-ylidene)methyl]diazene;hydrochloride
CID 154734947
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
ethane;2-[[(4-methoxyphenyl)methyl-methylamino]methyl]-4-nitrobenzaldehyde
CID 170585689
[2-[(4-methoxyphenyl)methoxy]-5-nitrophenyl]methanol
CID 28964238
N-[(4-methoxyphenyl)methyl]-1-(3-nitrophenyl)methanesulfonamide
CID 92672171
bis[2-[(4-methoxyphenyl)methyl]-4-nitrophenyl] carbonate
CID 22729889
[2-[3-(5-methoxy-1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]-1,3,3-trimethylindol-5-yl]methanol
CID 59104671

Frequently Asked Questions

What is the IUPAC name of (4-methoxyphenyl)methyl-[(1,3,3-trimethyl-5-nitroindol-2-ylidene)methyl]diazene;methyl hydrogen sulfate?
The IUPAC name of (4-methoxyphenyl)methyl-[(1,3,3-trimethyl-5-nitroindol-2-ylidene)methyl]diazene;methyl hydrogen sulfate (CID 154735086) is (4-methoxyphenyl)methyl-[(1,3,3-trimethyl-5-nitroindol-2-ylidene)methyl]diazene;methyl hydrogen sulfate.
What is the SMILES notation for (4-methoxyphenyl)methyl-[(1,3,3-trimethyl-5-nitroindol-2-ylidene)methyl]diazene;methyl hydrogen sulfate?
The canonical SMILES for (4-methoxyphenyl)methyl-[(1,3,3-trimethyl-5-nitroindol-2-ylidene)methyl]diazene;methyl hydrogen sulfate is COS(=O)(=O)O.COc1ccc(C/N=N/C=C2N(C)c3ccc([N+](=O)[O-])cc3C2(C)C)cc1.
What is the InChIKey of (4-methoxyphenyl)methyl-[(1,3,3-trimethyl-5-nitroindol-2-ylidene)methyl]diazene;methyl hydrogen sulfate?
The InChIKey is WVKDWRJKWRIBER-OXLIYUQFSA-N. The full InChI is InChI=1S/C20H22N4O3.CH4O4S/c1-20(2)17-11-15(24(25)26)7-10-18(17)23(3)19(20)13-22-21-12-14-5-8-16(27-4)9-6-14;1-5-6(2,3)4/h5-11,13H,12H2,1-4H3;1H3,(H,2,3,4)/b19-13?,22-21+;.
What are the key properties of (4-methoxyphenyl)methyl-[(1,3,3-trimethyl-5-nitroindol-2-ylidene)methyl]diazene;methyl hydrogen sulfate?
(4-methoxyphenyl)methyl-[(1,3,3-trimethyl-5-nitroindol-2-ylidene)methyl]diazene;methyl hydrogen sulfate has a molecular weight of 478.53 g/mol, XLogP of 4.26, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxyphenyl)methyl-[(1,3,3-trimethyl-5-nitroindol-2-ylidene)methyl]diazene;methyl hydrogen sulfate is sourced from PubChem (CID 154735086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).