1,4,7,10,13,16-hexaoxacyclooctadecane;bis(nitric acid);dihydrate

C12H30N2O14 — CID 139175133

IUPAC1,4,7,10,13,16-hexaoxacyclooctadecane;bis(nitric acid);dihydrate
SMILESC1COCCOCCOCCOCCOCCO1.O.O.O=[N+]([O-])O.O=[N+]([O-])O
InChIInChI=1S/C12H24O6.2HNO3.2H2O/c1-2-14-5-6-16-9-10-18-12-11-17-8-7-15-4-3-13-1;2*2-1(3)4;;/h1-12H2;2*(H,2,3,4);2*1H2
InChIKeySYLCLKHASCFLFU-UHFFFAOYSA-N
MW426.37 g/mol
LogP-2.25
Rot. Bonds

About 1,4,7,10,13,16-hexaoxacyclooctadecane;bis(nitric acid);dihydrate

1,4,7,10,13,16-hexaoxacyclooctadecane;bis(nitric acid);dihydrate (PubChem CID 139175133) has the molecular formula C12H30N2O14 and a molecular weight of 426.37 g/mol. Its IUPAC name is 1,4,7,10,13,16-hexaoxacyclooctadecane;bis(nitric acid);dihydrate.

Molecular Properties

Compound Name1,4,7,10,13,16-hexaoxacyclooctadecane;bis(nitric acid);dihydrate
PubChem CID139175133
Molecular FormulaC12H30N2O14
Molecular Weight426.37 g/mol
Exact Mass426.17
IUPAC Name1,4,7,10,13,16-hexaoxacyclooctadecane;bis(nitric acid);dihydrate
SMILESC1COCCOCCOCCOCCOCCO1.O.O.O=[N+]([O-])O.O=[N+]([O-])O
InChIInChI=1S/C12H24O6.2HNO3.2H2O/c1-2-14-5-6-16-9-10-18-12-11-17-8-7-15-4-3-13-1;2*2-1(3)4;;/h1-12H2;2*(H,2,3,4);2*1H2
InChIKeySYLCLKHASCFLFU-UHFFFAOYSA-N
XLogP-2.25
TPSA245.12 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.37
LogP ≤ 5-2.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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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Frequently Asked Questions

What is the IUPAC name of 1,4,7,10,13,16-hexaoxacyclooctadecane;bis(nitric acid);dihydrate?
The IUPAC name of 1,4,7,10,13,16-hexaoxacyclooctadecane;bis(nitric acid);dihydrate (CID 139175133) is 1,4,7,10,13,16-hexaoxacyclooctadecane;bis(nitric acid);dihydrate.
What is the SMILES notation for 1,4,7,10,13,16-hexaoxacyclooctadecane;bis(nitric acid);dihydrate?
The canonical SMILES for 1,4,7,10,13,16-hexaoxacyclooctadecane;bis(nitric acid);dihydrate is C1COCCOCCOCCOCCOCCO1.O.O.O=[N+]([O-])O.O=[N+]([O-])O.
What is the InChIKey of 1,4,7,10,13,16-hexaoxacyclooctadecane;bis(nitric acid);dihydrate?
The InChIKey is SYLCLKHASCFLFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24O6.2HNO3.2H2O/c1-2-14-5-6-16-9-10-18-12-11-17-8-7-15-4-3-13-1;2*2-1(3)4;;/h1-12H2;2*(H,2,3,4);2*1H2.
What are the key properties of 1,4,7,10,13,16-hexaoxacyclooctadecane;bis(nitric acid);dihydrate?
1,4,7,10,13,16-hexaoxacyclooctadecane;bis(nitric acid);dihydrate has a molecular weight of 426.37 g/mol, XLogP of -2.25, 0 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4,7,10,13,16-hexaoxacyclooctadecane;bis(nitric acid);dihydrate is sourced from PubChem (CID 139175133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).