hydrogen sulfate;1-(4-methoxyphenyl)-N-[(1,3,3-trimethyl-5-nitroindol-1-ium-2-yl)methylideneamino]methanamine

C20H24N4O7S — CID 57354092

IUPAChydrogen sulfate;1-(4-methoxyphenyl)-N-[(1,3,3-trimethyl-5-nitroindol-1-ium-2-yl)methylideneamino]methanamine
SMILESCOc1ccc(CNN=CC2=[N+](C)c3ccc([N+](=O)[O-])cc3C2(C)C)cc1.O=S(=O)([O-])O
InChIInChI=1S/C20H22N4O3.H2O4S/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(2,3)4/h5-11,13H,12H2,1-4H3;(H2,1,2,3,4)
InChIKeyQMUDCXRLOWHEKS-UHFFFAOYSA-N
MW464.50 g/mol
LogP2.39
Rot. Bonds6

About hydrogen sulfate;1-(4-methoxyphenyl)-N-[(1,3,3-trimethyl-5-nitroindol-1-ium-2-yl)methylideneamino]methanamine

hydrogen sulfate;1-(4-methoxyphenyl)-N-[(1,3,3-trimethyl-5-nitroindol-1-ium-2-yl)methylideneamino]methanamine (PubChem CID 57354092) has the molecular formula C20H24N4O7S and a molecular weight of 464.50 g/mol. Its IUPAC name is hydrogen sulfate;1-(4-methoxyphenyl)-N-[(1,3,3-trimethyl-5-nitroindol-1-ium-2-yl)methylideneamino]methanamine.

Molecular Properties

Compound Namehydrogen sulfate;1-(4-methoxyphenyl)-N-[(1,3,3-trimethyl-5-nitroindol-1-ium-2-yl)methylideneamino]methanamine
PubChem CID57354092
Molecular FormulaC20H24N4O7S
Molecular Weight464.50 g/mol
Exact Mass464.14
IUPAC Namehydrogen sulfate;1-(4-methoxyphenyl)-N-[(1,3,3-trimethyl-5-nitroindol-1-ium-2-yl)methylideneamino]methanamine
SMILESCOc1ccc(CNN=CC2=[N+](C)c3ccc([N+](=O)[O-])cc3C2(C)C)cc1.O=S(=O)([O-])O
InChIInChI=1S/C20H22N4O3.H2O4S/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(2,3)4/h5-11,13H,12H2,1-4H3;(H2,1,2,3,4)
InChIKeyQMUDCXRLOWHEKS-UHFFFAOYSA-N
XLogP2.39
TPSA157.20 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.50
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze hydrogen sulfate;1-(4-methoxyphenyl)-N-[(1,3,3-trimethyl-5-nitroindol-1-ium-2-yl)methylideneamino]methanamine 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

1-(4-methoxyphenyl)-2-[(4-nitrophenyl)methyl]hydrazine;hydrochloride
CID 67917651
2-[(E,3E)-3-[5-methoxy-3,3-dimethyl-1-(3-methylbutyl)indol-2-ylidene]prop-1-enyl]-1,3,3-trimethyl-5-nitroindol-1-ium
CID 161410432
(4-methoxyphenyl)methyl-[(1,3,3-trimethyl-5-nitroindol-2-ylidene)methyl]diazene;methyl hydrogen sulfate
CID 154735086
1,2,3,3-tetramethyl-5-nitroindol-1-ium bromide
CID 69115002
N-[(4-methoxyphenyl)methyl]-N'-(4-nitrophenyl)oxamide
CID 2889588
N-[(4-methoxyphenyl)methyl]-1-(3-nitrophenyl)methanesulfonamide
CID 92672171
N,N-dimethyl-4-[(E)-2-(1,3,3-trimethyl-5-nitroindol-1-ium-2-yl)ethenyl]aniline
CID 6235558
3-methoxy-N-[(4-methoxyphenyl)methyl]-5-nitroaniline
CID 80530893
N,N-dipropyl-5-[2-(1,3,3-trimethyl-5-nitroindol-1-ium-2-yl)ethenyl]thiophen-2-amine
CID 59920075
bis(2,4-dimethoxy-N-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]aniline);sulfate
CID 6451709
(E)-3-(2-chloro-5-nitrophenyl)-2-cyano-N-[(4-methoxyphenyl)methyl]prop-2-enamide
CID 6529388
1-chloro-2-[(4-methoxyphenyl)methyl]-4-nitrobenzene;methane
CID 159735063

Frequently Asked Questions

What is the IUPAC name of hydrogen sulfate;1-(4-methoxyphenyl)-N-[(1,3,3-trimethyl-5-nitroindol-1-ium-2-yl)methylideneamino]methanamine?
The IUPAC name of hydrogen sulfate;1-(4-methoxyphenyl)-N-[(1,3,3-trimethyl-5-nitroindol-1-ium-2-yl)methylideneamino]methanamine (CID 57354092) is hydrogen sulfate;1-(4-methoxyphenyl)-N-[(1,3,3-trimethyl-5-nitroindol-1-ium-2-yl)methylideneamino]methanamine.
What is the SMILES notation for hydrogen sulfate;1-(4-methoxyphenyl)-N-[(1,3,3-trimethyl-5-nitroindol-1-ium-2-yl)methylideneamino]methanamine?
The canonical SMILES for hydrogen sulfate;1-(4-methoxyphenyl)-N-[(1,3,3-trimethyl-5-nitroindol-1-ium-2-yl)methylideneamino]methanamine is COc1ccc(CNN=CC2=[N+](C)c3ccc([N+](=O)[O-])cc3C2(C)C)cc1.O=S(=O)([O-])O.
What is the InChIKey of hydrogen sulfate;1-(4-methoxyphenyl)-N-[(1,3,3-trimethyl-5-nitroindol-1-ium-2-yl)methylideneamino]methanamine?
The InChIKey is QMUDCXRLOWHEKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O3.H2O4S/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(2,3)4/h5-11,13H,12H2,1-4H3;(H2,1,2,3,4).
What are the key properties of hydrogen sulfate;1-(4-methoxyphenyl)-N-[(1,3,3-trimethyl-5-nitroindol-1-ium-2-yl)methylideneamino]methanamine?
hydrogen sulfate;1-(4-methoxyphenyl)-N-[(1,3,3-trimethyl-5-nitroindol-1-ium-2-yl)methylideneamino]methanamine has a molecular weight of 464.50 g/mol, XLogP of 2.39, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for hydrogen sulfate;1-(4-methoxyphenyl)-N-[(1,3,3-trimethyl-5-nitroindol-1-ium-2-yl)methylideneamino]methanamine is sourced from PubChem (CID 57354092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).