hydrogen sulfate;tetrakis(3-nitropyridin-1-ium-2-amine)

C20H28N12O24S4 — CID 139064627

IUPAChydrogen sulfate;tetrakis(3-nitropyridin-1-ium-2-amine)
SMILESNc1[nH+]cccc1[N+](=O)[O-].Nc1[nH+]cccc1[N+](=O)[O-].Nc1[nH+]cccc1[N+](=O)[O-].Nc1[nH+]cccc1[N+](=O)[O-].O=S(=O)([O-])O.O=S(=O)([O-])O.O=S(=O)([O-])O.O=S(=O)([O-])O
InChIInChI=1S/4C5H5N3O2.4H2O4S/c4*6-5-4(8(9)10)2-1-3-7-5;4*1-5(2,3)4/h4*1-3H,(H2,6,7);4*(H2,1,2,3,4)
InChIKeyIATOXLUCXJDWEZ-UHFFFAOYSA-N
MW948.77 g/mol
LogP-4.02
Rot. Bonds4

About hydrogen sulfate;tetrakis(3-nitropyridin-1-ium-2-amine)

hydrogen sulfate;tetrakis(3-nitropyridin-1-ium-2-amine) (PubChem CID 139064627) has the molecular formula C20H28N12O24S4 and a molecular weight of 948.77 g/mol. Its IUPAC name is hydrogen sulfate;tetrakis(3-nitropyridin-1-ium-2-amine).

Molecular Properties

Compound Namehydrogen sulfate;tetrakis(3-nitropyridin-1-ium-2-amine)
PubChem CID139064627
Molecular FormulaC20H28N12O24S4
Molecular Weight948.77 g/mol
Exact Mass948.02
IUPAC Namehydrogen sulfate;tetrakis(3-nitropyridin-1-ium-2-amine)
SMILESNc1[nH+]cccc1[N+](=O)[O-].Nc1[nH+]cccc1[N+](=O)[O-].Nc1[nH+]cccc1[N+](=O)[O-].Nc1[nH+]cccc1[N+](=O)[O-].O=S(=O)([O-])O.O=S(=O)([O-])O.O=S(=O)([O-])O.O=S(=O)([O-])O
InChIInChI=1S/4C5H5N3O2.4H2O4S/c4*6-5-4(8(9)10)2-1-3-7-5;4*1-5(2,3)4/h4*1-3H,(H2,6,7);4*(H2,1,2,3,4)
InChIKeyIATOXLUCXJDWEZ-UHFFFAOYSA-N
XLogP-4.02
TPSA642.92 Ų
H-Bond Donors8
H-Bond Acceptors24
Rotatable Bonds4
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500948.77
LogP ≤ 5-4.02
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

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

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Related Compounds

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CID 26337951
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CID 88828256
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CID 175331446
2-nitroaniline;dihydrochloride
CID 69408891
(2-nitrophenyl)-oxomethanesulfonic acid
CID 150696280
2,4-dinitroaniline;sulfuric acid
CID 174852217
iron(2+);bis(2-nitrobenzenesulfonate)
CID 141179187
2-(dimethylcarbamoyl)-6-nitrobenzenediazonium;hydrogen sulfate
CID 134878133
2-methylsulfonyl-1-(2-nitrophenyl)ethanone
CID 14358411
(4-nitronaphthalen-1-yl) hydrogen sulfate
CID 19080010
3-nitro-N-[(1S)-1-phenylethyl]pyridin-1-ium-2-amine
CID 9211227
1-amino-4,8-dinitro-9,10-dioxoanthracene-2-sulfonic acid
CID 23463685

Frequently Asked Questions

What is the IUPAC name of hydrogen sulfate;tetrakis(3-nitropyridin-1-ium-2-amine)?
The IUPAC name of hydrogen sulfate;tetrakis(3-nitropyridin-1-ium-2-amine) (CID 139064627) is hydrogen sulfate;tetrakis(3-nitropyridin-1-ium-2-amine).
What is the SMILES notation for hydrogen sulfate;tetrakis(3-nitropyridin-1-ium-2-amine)?
The canonical SMILES for hydrogen sulfate;tetrakis(3-nitropyridin-1-ium-2-amine) is Nc1[nH+]cccc1[N+](=O)[O-].Nc1[nH+]cccc1[N+](=O)[O-].Nc1[nH+]cccc1[N+](=O)[O-].Nc1[nH+]cccc1[N+](=O)[O-].O=S(=O)([O-])O.O=S(=O)([O-])O.O=S(=O)([O-])O.O=S(=O)([O-])O.
What is the InChIKey of hydrogen sulfate;tetrakis(3-nitropyridin-1-ium-2-amine)?
The InChIKey is IATOXLUCXJDWEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/4C5H5N3O2.4H2O4S/c4*6-5-4(8(9)10)2-1-3-7-5;4*1-5(2,3)4/h4*1-3H,(H2,6,7);4*(H2,1,2,3,4).
What are the key properties of hydrogen sulfate;tetrakis(3-nitropyridin-1-ium-2-amine)?
hydrogen sulfate;tetrakis(3-nitropyridin-1-ium-2-amine) has a molecular weight of 948.77 g/mol, XLogP of -4.02, 4 rotatable bonds, 8 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for hydrogen sulfate;tetrakis(3-nitropyridin-1-ium-2-amine) is sourced from PubChem (CID 139064627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).