potassium 2,4-dibutoxy-6-(dinitromethyl)-1,3,5-triazine

C12H18KN5O6 — CID 135078508

IUPACpotassium 2,4-dibutoxy-6-(dinitromethyl)-1,3,5-triazine
SMILESCCCCOc1nc(OCCCC)nc([C-]([N+](=O)[O-])[N+](=O)[O-])n1.[K+]
InChIInChI=1S/C12H18N5O6.K/c1-3-5-7-22-11-13-9(10(16(18)19)17(20)21)14-12(15-11)23-8-6-4-2;/h3-8H2,1-2H3;/q-1;+1
InChIKeyVNMVITAUTLKLKB-UHFFFAOYSA-N
MW367.40 g/mol
LogP-1.38
Rot. Bonds11

About potassium 2,4-dibutoxy-6-(dinitromethyl)-1,3,5-triazine

potassium 2,4-dibutoxy-6-(dinitromethyl)-1,3,5-triazine (PubChem CID 135078508) has the molecular formula C12H18KN5O6 and a molecular weight of 367.40 g/mol. Its IUPAC name is potassium 2,4-dibutoxy-6-(dinitromethyl)-1,3,5-triazine.

Molecular Properties

Compound Namepotassium 2,4-dibutoxy-6-(dinitromethyl)-1,3,5-triazine
PubChem CID135078508
Molecular FormulaC12H18KN5O6
Molecular Weight367.40 g/mol
Exact Mass367.09
IUPAC Namepotassium 2,4-dibutoxy-6-(dinitromethyl)-1,3,5-triazine
SMILESCCCCOc1nc(OCCCC)nc([C-]([N+](=O)[O-])[N+](=O)[O-])n1.[K+]
InChIInChI=1S/C12H18N5O6.K/c1-3-5-7-22-11-13-9(10(16(18)19)17(20)21)14-12(15-11)23-8-6-4-2;/h3-8H2,1-2H3;/q-1;+1
InChIKeyVNMVITAUTLKLKB-UHFFFAOYSA-N
XLogP-1.38
TPSA143.41 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.40
LogP ≤ 5-1.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', '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

Potassium 2-(dinitromethyl)-4,6-dimethoxy-1,3,5-triazine
CID 15445407
2,4-Di-i-propoxy-6-dinitromethyl-1,3,5-triazine
CID 129772180
2,4-Di-i-propoxy-6-trinitromethyl-1,3,5-triazine
CID 129772217
Potassium 2-(dinitromethyl)-4,6-dipropoxy-1,3,5-triazine
CID 135078502
Potassium 2-(dinitromethyl)-4,6-di(propan-2-yloxy)-1,3,5-triazine
CID 135078506
2-Isopropoxy-4,6-bis(trinitromethyl)-1,3,5-triazine
CID 155819105
6-Isopropoxy-4-trinitromethyl-2-(2,2,2-trinitroethoxy)-1,3,5-triazine
CID 155819125

Frequently Asked Questions

What is the IUPAC name of potassium 2,4-dibutoxy-6-(dinitromethyl)-1,3,5-triazine?
The IUPAC name of potassium 2,4-dibutoxy-6-(dinitromethyl)-1,3,5-triazine (CID 135078508) is potassium 2,4-dibutoxy-6-(dinitromethyl)-1,3,5-triazine.
What is the SMILES notation for potassium 2,4-dibutoxy-6-(dinitromethyl)-1,3,5-triazine?
The canonical SMILES for potassium 2,4-dibutoxy-6-(dinitromethyl)-1,3,5-triazine is CCCCOc1nc(OCCCC)nc([C-]([N+](=O)[O-])[N+](=O)[O-])n1.[K+].
What is the InChIKey of potassium 2,4-dibutoxy-6-(dinitromethyl)-1,3,5-triazine?
The InChIKey is VNMVITAUTLKLKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N5O6.K/c1-3-5-7-22-11-13-9(10(16(18)19)17(20)21)14-12(15-11)23-8-6-4-2;/h3-8H2,1-2H3;/q-1;+1.
What are the key properties of potassium 2,4-dibutoxy-6-(dinitromethyl)-1,3,5-triazine?
potassium 2,4-dibutoxy-6-(dinitromethyl)-1,3,5-triazine has a molecular weight of 367.40 g/mol, XLogP of -1.38, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for potassium 2,4-dibutoxy-6-(dinitromethyl)-1,3,5-triazine is sourced from PubChem (CID 135078508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).