N,N,1-trimethyl-3,5-dinitropyridin-1-ium-4-amine perchlorate

C8H11ClN4O8 — CID 44887227

IUPACN,N,1-trimethyl-3,5-dinitropyridin-1-ium-4-amine perchlorate
SMILESCN(C)c1c([N+](=O)[O-])c[n+](C)cc1[N+](=O)[O-].[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C8H11N4O4.ClHO4/c1-9(2)8-6(11(13)14)4-10(3)5-7(8)12(15)16;2-1(3,4)5/h4-5H,1-3H3;(H,2,3,4,5)/q+1;/p-1
InChIKeyQPLSIYVYKXHCJI-UHFFFAOYSA-M
MW326.65 g/mol
LogP-4.36
Rot. Bonds3

About N,N,1-trimethyl-3,5-dinitropyridin-1-ium-4-amine perchlorate

N,N,1-trimethyl-3,5-dinitropyridin-1-ium-4-amine perchlorate (PubChem CID 44887227) has the molecular formula C8H11ClN4O8 and a molecular weight of 326.65 g/mol. Its IUPAC name is N,N,1-trimethyl-3,5-dinitropyridin-1-ium-4-amine perchlorate.

Molecular Properties

Compound NameN,N,1-trimethyl-3,5-dinitropyridin-1-ium-4-amine perchlorate
PubChem CID44887227
Molecular FormulaC8H11ClN4O8
Molecular Weight326.65 g/mol
Exact Mass326.03
IUPAC NameN,N,1-trimethyl-3,5-dinitropyridin-1-ium-4-amine perchlorate
SMILESCN(C)c1c([N+](=O)[O-])c[n+](C)cc1[N+](=O)[O-].[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C8H11N4O4.ClHO4/c1-9(2)8-6(11(13)14)4-10(3)5-7(8)12(15)16;2-1(3,4)5/h4-5H,1-3H3;(H,2,3,4,5)/q+1;/p-1
InChIKeyQPLSIYVYKXHCJI-UHFFFAOYSA-M
XLogP-4.36
TPSA185.64 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.65
LogP ≤ 5-4.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N,N,1-trimethyl-3,5-dinitropyridin-1-ium-4-amine perchlorate?
The IUPAC name of N,N,1-trimethyl-3,5-dinitropyridin-1-ium-4-amine perchlorate (CID 44887227) is N,N,1-trimethyl-3,5-dinitropyridin-1-ium-4-amine perchlorate.
What is the SMILES notation for N,N,1-trimethyl-3,5-dinitropyridin-1-ium-4-amine perchlorate?
The canonical SMILES for N,N,1-trimethyl-3,5-dinitropyridin-1-ium-4-amine perchlorate is CN(C)c1c([N+](=O)[O-])c[n+](C)cc1[N+](=O)[O-].[O-][Cl+3]([O-])([O-])[O-].
What is the InChIKey of N,N,1-trimethyl-3,5-dinitropyridin-1-ium-4-amine perchlorate?
The InChIKey is QPLSIYVYKXHCJI-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H11N4O4.ClHO4/c1-9(2)8-6(11(13)14)4-10(3)5-7(8)12(15)16;2-1(3,4)5/h4-5H,1-3H3;(H,2,3,4,5)/q+1;/p-1.
What are the key properties of N,N,1-trimethyl-3,5-dinitropyridin-1-ium-4-amine perchlorate?
N,N,1-trimethyl-3,5-dinitropyridin-1-ium-4-amine perchlorate has a molecular weight of 326.65 g/mol, XLogP of -4.36, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N,N,1-trimethyl-3,5-dinitropyridin-1-ium-4-amine perchlorate is sourced from PubChem (CID 44887227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).