2-chloroethyl-bis(3-chloropropyl)azanium;2,4,6-trinitrophenolate

C14H19Cl3N4O7 — CID 145453338

IUPAC2-chloroethyl-bis(3-chloropropyl)azanium;2,4,6-trinitrophenolate
SMILESClCCC[NH+](CCCl)CCCCl.O=[N+]([O-])c1cc([N+](=O)[O-])c([O-])c([N+](=O)[O-])c1
InChIInChI=1S/C8H16Cl3N.C6H3N3O7/c9-3-1-6-12(8-5-11)7-2-4-10;10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16/h1-8H2;1-2,10H
InChIKeyMMVQGJLDCWQDCV-UHFFFAOYSA-N
MW461.69 g/mol
LogP1.85
Rot. Bonds11

About 2-chloroethyl-bis(3-chloropropyl)azanium;2,4,6-trinitrophenolate

2-chloroethyl-bis(3-chloropropyl)azanium;2,4,6-trinitrophenolate (PubChem CID 145453338) has the molecular formula C14H19Cl3N4O7 and a molecular weight of 461.69 g/mol. Its IUPAC name is 2-chloroethyl-bis(3-chloropropyl)azanium;2,4,6-trinitrophenolate.

Molecular Properties

Compound Name2-chloroethyl-bis(3-chloropropyl)azanium;2,4,6-trinitrophenolate
PubChem CID145453338
Molecular FormulaC14H19Cl3N4O7
Molecular Weight461.69 g/mol
Exact Mass460.03
IUPAC Name2-chloroethyl-bis(3-chloropropyl)azanium;2,4,6-trinitrophenolate
SMILESClCCC[NH+](CCCl)CCCCl.O=[N+]([O-])c1cc([N+](=O)[O-])c([O-])c([N+](=O)[O-])c1
InChIInChI=1S/C8H16Cl3N.C6H3N3O7/c9-3-1-6-12(8-5-11)7-2-4-10;10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16/h1-8H2;1-2,10H
InChIKeyMMVQGJLDCWQDCV-UHFFFAOYSA-N
XLogP1.85
TPSA156.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.69
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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'}

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Related Compounds

calcium bis(2,4,6-trinitrophenolate)
CID 517024
strontium bis(2,4,6-trinitrophenolate)
CID 90471623
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CID 139060204
iron(3+);tris(2,4,6-trinitrophenolate);hydrate
CID 173341190
4-chloro-2,6-dinitrophenolate
CID 36690453
3-methylpyridin-1-ium;2,4,6-trinitrophenolate
CID 121007043
3,5-dimethylpyridin-1-ium-4-amine;2,4,6-trinitrophenolate
CID 132764843
bis(morpholin-4-ium);bis(2,4,6-trinitrophenolate);hydrate
CID 139198165
benzene;2-chloro-1,3,5-trinitrobenzene
CID 160949015
2-methyl-1,3,5-trinitrobenzene
CID 87172748
2-butoxy-1,3,5-trinitrobenzene
CID 13463049
2-bromo-4,6-dinitroaniline;sulfuric acid
CID 174616182

Frequently Asked Questions

What is the IUPAC name of 2-chloroethyl-bis(3-chloropropyl)azanium;2,4,6-trinitrophenolate?
The IUPAC name of 2-chloroethyl-bis(3-chloropropyl)azanium;2,4,6-trinitrophenolate (CID 145453338) is 2-chloroethyl-bis(3-chloropropyl)azanium;2,4,6-trinitrophenolate.
What is the SMILES notation for 2-chloroethyl-bis(3-chloropropyl)azanium;2,4,6-trinitrophenolate?
The canonical SMILES for 2-chloroethyl-bis(3-chloropropyl)azanium;2,4,6-trinitrophenolate is ClCCC[NH+](CCCl)CCCCl.O=[N+]([O-])c1cc([N+](=O)[O-])c([O-])c([N+](=O)[O-])c1.
What is the InChIKey of 2-chloroethyl-bis(3-chloropropyl)azanium;2,4,6-trinitrophenolate?
The InChIKey is MMVQGJLDCWQDCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16Cl3N.C6H3N3O7/c9-3-1-6-12(8-5-11)7-2-4-10;10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16/h1-8H2;1-2,10H.
What are the key properties of 2-chloroethyl-bis(3-chloropropyl)azanium;2,4,6-trinitrophenolate?
2-chloroethyl-bis(3-chloropropyl)azanium;2,4,6-trinitrophenolate has a molecular weight of 461.69 g/mol, XLogP of 1.85, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloroethyl-bis(3-chloropropyl)azanium;2,4,6-trinitrophenolate is sourced from PubChem (CID 145453338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).