2-(2-chloroethyl)-2-(3-chloropropyl)-1,2-oxazolidin-2-ium;2,4,6-trinitrobenzenesulfonate

C14H18Cl2N4O10S — CID 24839868

IUPAC2-(2-chloroethyl)-2-(3-chloropropyl)-1,2-oxazolidin-2-ium;2,4,6-trinitrobenzenesulfonate
SMILESClCCC[N+]1(CCCl)CCCO1.O=[N+]([O-])c1cc([N+](=O)[O-])c(S(=O)(=O)[O-])c([N+](=O)[O-])c1
InChIInChI=1S/C8H16Cl2NO.C6H3N3O9S/c9-3-1-5-11(7-4-10)6-2-8-12-11;10-7(11)3-1-4(8(12)13)6(19(16,17)18)5(2-3)9(14)15/h1-8H2;1-2H,(H,16,17,18)/q+1;/p-1
InChIKeyZIMHUPSISKMULR-UHFFFAOYSA-M
MW505.29 g/mol
LogP2.32
Rot. Bonds9

About 2-(2-chloroethyl)-2-(3-chloropropyl)-1,2-oxazolidin-2-ium;2,4,6-trinitrobenzenesulfonate

2-(2-chloroethyl)-2-(3-chloropropyl)-1,2-oxazolidin-2-ium;2,4,6-trinitrobenzenesulfonate (PubChem CID 24839868) has the molecular formula C14H18Cl2N4O10S and a molecular weight of 505.29 g/mol. Its IUPAC name is 2-(2-chloroethyl)-2-(3-chloropropyl)-1,2-oxazolidin-2-ium;2,4,6-trinitrobenzenesulfonate.

Molecular Properties

Compound Name2-(2-chloroethyl)-2-(3-chloropropyl)-1,2-oxazolidin-2-ium;2,4,6-trinitrobenzenesulfonate
PubChem CID24839868
Molecular FormulaC14H18Cl2N4O10S
Molecular Weight505.29 g/mol
Exact Mass504.01
IUPAC Name2-(2-chloroethyl)-2-(3-chloropropyl)-1,2-oxazolidin-2-ium;2,4,6-trinitrobenzenesulfonate
SMILESClCCC[N+]1(CCCl)CCCO1.O=[N+]([O-])c1cc([N+](=O)[O-])c(S(=O)(=O)[O-])c([N+](=O)[O-])c1
InChIInChI=1S/C8H16Cl2NO.C6H3N3O9S/c9-3-1-5-11(7-4-10)6-2-8-12-11;10-7(11)3-1-4(8(12)13)6(19(16,17)18)5(2-3)9(14)15/h1-8H2;1-2H,(H,16,17,18)/q+1;/p-1
InChIKeyZIMHUPSISKMULR-UHFFFAOYSA-M
XLogP2.32
TPSA195.85 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.29
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'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_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2-chloroethyl)-2-(3-chloropropyl)-1,2-oxazolidin-2-ium;2,4,6-trinitrobenzenesulfonate?
The IUPAC name of 2-(2-chloroethyl)-2-(3-chloropropyl)-1,2-oxazolidin-2-ium;2,4,6-trinitrobenzenesulfonate (CID 24839868) is 2-(2-chloroethyl)-2-(3-chloropropyl)-1,2-oxazolidin-2-ium;2,4,6-trinitrobenzenesulfonate.
What is the SMILES notation for 2-(2-chloroethyl)-2-(3-chloropropyl)-1,2-oxazolidin-2-ium;2,4,6-trinitrobenzenesulfonate?
The canonical SMILES for 2-(2-chloroethyl)-2-(3-chloropropyl)-1,2-oxazolidin-2-ium;2,4,6-trinitrobenzenesulfonate is ClCCC[N+]1(CCCl)CCCO1.O=[N+]([O-])c1cc([N+](=O)[O-])c(S(=O)(=O)[O-])c([N+](=O)[O-])c1.
What is the InChIKey of 2-(2-chloroethyl)-2-(3-chloropropyl)-1,2-oxazolidin-2-ium;2,4,6-trinitrobenzenesulfonate?
The InChIKey is ZIMHUPSISKMULR-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H16Cl2NO.C6H3N3O9S/c9-3-1-5-11(7-4-10)6-2-8-12-11;10-7(11)3-1-4(8(12)13)6(19(16,17)18)5(2-3)9(14)15/h1-8H2;1-2H,(H,16,17,18)/q+1;/p-1.
What are the key properties of 2-(2-chloroethyl)-2-(3-chloropropyl)-1,2-oxazolidin-2-ium;2,4,6-trinitrobenzenesulfonate?
2-(2-chloroethyl)-2-(3-chloropropyl)-1,2-oxazolidin-2-ium;2,4,6-trinitrobenzenesulfonate has a molecular weight of 505.29 g/mol, XLogP of 2.32, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloroethyl)-2-(3-chloropropyl)-1,2-oxazolidin-2-ium;2,4,6-trinitrobenzenesulfonate is sourced from PubChem (CID 24839868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).