[2-(2,4-dinitrophenyl)sulfonyloxy-5-[4-(2,4-dinitrophenyl)sulfonyloxy-3-[(trimethylazaniumyl)methyl]phenyl]phenyl]methyl-trimethylazanium

C32H34N6O14S2+2 — CID 155516525

IUPAC[2-(2,4-dinitrophenyl)sulfonyloxy-5-[4-(2,4-dinitrophenyl)sulfonyloxy-3-[(trimethylazaniumyl)methyl]phenyl]phenyl]methyl-trimethylazanium
SMILESC[N+](C)(C)Cc1cc(-c2ccc(OS(=O)(=O)c3ccc([N+](=O)[O-])cc3[N+](=O)[O-])c(C[N+](C)(C)C)c2)ccc1OS(=O)(=O)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C32H34N6O14S2/c1-37(2,3)19-23-15-21(7-11-29(23)51-53(47,48)31-13-9-25(33(39)40)17-27(31)35(43)44)22-8-12-30(24(16-22)20-38(4,5)6)52-54(49,50)32-14-10-26(34(41)42)18-28(32)36(45)46/h7-18H,19-20H2,1-6H3/q+2
InChIKeyCRPMHDQEBZQKBT-UHFFFAOYSA-N
MW790.79 g/mol
LogP4.93
Rot. Bonds15

About [2-(2,4-dinitrophenyl)sulfonyloxy-5-[4-(2,4-dinitrophenyl)sulfonyloxy-3-[(trimethylazaniumyl)methyl]phenyl]phenyl]methyl-trimethylazanium

[2-(2,4-dinitrophenyl)sulfonyloxy-5-[4-(2,4-dinitrophenyl)sulfonyloxy-3-[(trimethylazaniumyl)methyl]phenyl]phenyl]methyl-trimethylazanium (PubChem CID 155516525) has the molecular formula C32H34N6O14S2+2 and a molecular weight of 790.79 g/mol. Its IUPAC name is [2-(2,4-dinitrophenyl)sulfonyloxy-5-[4-(2,4-dinitrophenyl)sulfonyloxy-3-[(trimethylazaniumyl)methyl]phenyl]phenyl]methyl-trimethylazanium.

Molecular Properties

Compound Name[2-(2,4-dinitrophenyl)sulfonyloxy-5-[4-(2,4-dinitrophenyl)sulfonyloxy-3-[(trimethylazaniumyl)methyl]phenyl]phenyl]methyl-trimethylazanium
PubChem CID155516525
Molecular FormulaC32H34N6O14S2+2
Molecular Weight790.79 g/mol
Exact Mass790.16
IUPAC Name[2-(2,4-dinitrophenyl)sulfonyloxy-5-[4-(2,4-dinitrophenyl)sulfonyloxy-3-[(trimethylazaniumyl)methyl]phenyl]phenyl]methyl-trimethylazanium
SMILESC[N+](C)(C)Cc1cc(-c2ccc(OS(=O)(=O)c3ccc([N+](=O)[O-])cc3[N+](=O)[O-])c(C[N+](C)(C)C)c2)ccc1OS(=O)(=O)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C32H34N6O14S2/c1-37(2,3)19-23-15-21(7-11-29(23)51-53(47,48)31-13-9-25(33(39)40)17-27(31)35(43)44)22-8-12-30(24(16-22)20-38(4,5)6)52-54(49,50)32-14-10-26(34(41)42)18-28(32)36(45)46/h7-18H,19-20H2,1-6H3/q+2
InChIKeyCRPMHDQEBZQKBT-UHFFFAOYSA-N
XLogP4.93
TPSA259.30 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds15
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500790.79
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

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_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-(2,4-dinitrophenyl)sulfonyloxy-5-[4-(2,4-dinitrophenyl)sulfonyloxy-3-[(trimethylazaniumyl)methyl]phenyl]phenyl]methyl-trimethylazanium?
The IUPAC name of [2-(2,4-dinitrophenyl)sulfonyloxy-5-[4-(2,4-dinitrophenyl)sulfonyloxy-3-[(trimethylazaniumyl)methyl]phenyl]phenyl]methyl-trimethylazanium (CID 155516525) is [2-(2,4-dinitrophenyl)sulfonyloxy-5-[4-(2,4-dinitrophenyl)sulfonyloxy-3-[(trimethylazaniumyl)methyl]phenyl]phenyl]methyl-trimethylazanium.
What is the SMILES notation for [2-(2,4-dinitrophenyl)sulfonyloxy-5-[4-(2,4-dinitrophenyl)sulfonyloxy-3-[(trimethylazaniumyl)methyl]phenyl]phenyl]methyl-trimethylazanium?
The canonical SMILES for [2-(2,4-dinitrophenyl)sulfonyloxy-5-[4-(2,4-dinitrophenyl)sulfonyloxy-3-[(trimethylazaniumyl)methyl]phenyl]phenyl]methyl-trimethylazanium is C[N+](C)(C)Cc1cc(-c2ccc(OS(=O)(=O)c3ccc([N+](=O)[O-])cc3[N+](=O)[O-])c(C[N+](C)(C)C)c2)ccc1OS(=O)(=O)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-].
What is the InChIKey of [2-(2,4-dinitrophenyl)sulfonyloxy-5-[4-(2,4-dinitrophenyl)sulfonyloxy-3-[(trimethylazaniumyl)methyl]phenyl]phenyl]methyl-trimethylazanium?
The InChIKey is CRPMHDQEBZQKBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34N6O14S2/c1-37(2,3)19-23-15-21(7-11-29(23)51-53(47,48)31-13-9-25(33(39)40)17-27(31)35(43)44)22-8-12-30(24(16-22)20-38(4,5)6)52-54(49,50)32-14-10-26(34(41)42)18-28(32)36(45)46/h7-18H,19-20H2,1-6H3/q+2.
What are the key properties of [2-(2,4-dinitrophenyl)sulfonyloxy-5-[4-(2,4-dinitrophenyl)sulfonyloxy-3-[(trimethylazaniumyl)methyl]phenyl]phenyl]methyl-trimethylazanium?
[2-(2,4-dinitrophenyl)sulfonyloxy-5-[4-(2,4-dinitrophenyl)sulfonyloxy-3-[(trimethylazaniumyl)methyl]phenyl]phenyl]methyl-trimethylazanium has a molecular weight of 790.79 g/mol, XLogP of 4.93, 15 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,4-dinitrophenyl)sulfonyloxy-5-[4-(2,4-dinitrophenyl)sulfonyloxy-3-[(trimethylazaniumyl)methyl]phenyl]phenyl]methyl-trimethylazanium is sourced from PubChem (CID 155516525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).