3,11-dimethyl-3,11-dinitro-1,5,9,13-tetrazacyclohexadecane

C14H30N6O4 — CID 15795404

IUPAC3,11-dimethyl-3,11-dinitro-1,5,9,13-tetrazacyclohexadecane
SMILESCC1([N+](=O)[O-])CNCCCNCC(C)([N+](=O)[O-])CNCCCNC1
InChIInChI=1S/C14H30N6O4/c1-13(19(21)22)9-15-5-3-7-17-11-14(2,20(23)24)12-18-8-4-6-16-10-13/h15-18H,3-12H2,1-2H3
InChIKeyJNADLHJBMLYBSV-UHFFFAOYSA-N
MW346.43 g/mol
LogP-0.79
Rot. Bonds2

About 3,11-dimethyl-3,11-dinitro-1,5,9,13-tetrazacyclohexadecane

3,11-dimethyl-3,11-dinitro-1,5,9,13-tetrazacyclohexadecane (PubChem CID 15795404) has the molecular formula C14H30N6O4 and a molecular weight of 346.43 g/mol. Its IUPAC name is 3,11-dimethyl-3,11-dinitro-1,5,9,13-tetrazacyclohexadecane.

Molecular Properties

Compound Name3,11-dimethyl-3,11-dinitro-1,5,9,13-tetrazacyclohexadecane
PubChem CID15795404
Molecular FormulaC14H30N6O4
Molecular Weight346.43 g/mol
Exact Mass346.23
IUPAC Name3,11-dimethyl-3,11-dinitro-1,5,9,13-tetrazacyclohexadecane
SMILESCC1([N+](=O)[O-])CNCCCNCC(C)([N+](=O)[O-])CNCCCNC1
InChIInChI=1S/C14H30N6O4/c1-13(19(21)22)9-15-5-3-7-17-11-14(2,20(23)24)12-18-8-4-6-16-10-13/h15-18H,3-12H2,1-2H3
InChIKeyJNADLHJBMLYBSV-UHFFFAOYSA-N
XLogP-0.79
TPSA134.40 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.43
LogP ≤ 5-0.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 3,11-dimethyl-3,11-dinitro-1,5,9,13-tetrazacyclohexadecane?
The IUPAC name of 3,11-dimethyl-3,11-dinitro-1,5,9,13-tetrazacyclohexadecane (CID 15795404) is 3,11-dimethyl-3,11-dinitro-1,5,9,13-tetrazacyclohexadecane.
What is the SMILES notation for 3,11-dimethyl-3,11-dinitro-1,5,9,13-tetrazacyclohexadecane?
The canonical SMILES for 3,11-dimethyl-3,11-dinitro-1,5,9,13-tetrazacyclohexadecane is CC1([N+](=O)[O-])CNCCCNCC(C)([N+](=O)[O-])CNCCCNC1.
What is the InChIKey of 3,11-dimethyl-3,11-dinitro-1,5,9,13-tetrazacyclohexadecane?
The InChIKey is JNADLHJBMLYBSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H30N6O4/c1-13(19(21)22)9-15-5-3-7-17-11-14(2,20(23)24)12-18-8-4-6-16-10-13/h15-18H,3-12H2,1-2H3.
What are the key properties of 3,11-dimethyl-3,11-dinitro-1,5,9,13-tetrazacyclohexadecane?
3,11-dimethyl-3,11-dinitro-1,5,9,13-tetrazacyclohexadecane has a molecular weight of 346.43 g/mol, XLogP of -0.79, 2 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3,11-dimethyl-3,11-dinitro-1,5,9,13-tetrazacyclohexadecane is sourced from PubChem (CID 15795404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).