4,11-diaza-1,8-diazoniacyclotetradecane;dichloride;hydrate

C10H28Cl2N4O — CID 139077266

IUPAC4,11-diaza-1,8-diazoniacyclotetradecane;dichloride;hydrate
SMILESC1CNCC[NH2+]CCCNCC[NH2+]C1.O.[Cl-].[Cl-]
InChIInChI=1S/C10H24N4.2ClH.H2O/c1-3-11-7-9-13-5-2-6-14-10-8-12-4-1;;;/h11-14H,1-10H2;2*1H;1H2
InChIKeyIQLHSTTUQSXKBN-UHFFFAOYSA-N
MW291.27 g/mol
LogP-9.73
Rot. Bonds

About 4,11-diaza-1,8-diazoniacyclotetradecane;dichloride;hydrate

4,11-diaza-1,8-diazoniacyclotetradecane;dichloride;hydrate (PubChem CID 139077266) has the molecular formula C10H28Cl2N4O and a molecular weight of 291.27 g/mol. Its IUPAC name is 4,11-diaza-1,8-diazoniacyclotetradecane;dichloride;hydrate.

Molecular Properties

Compound Name4,11-diaza-1,8-diazoniacyclotetradecane;dichloride;hydrate
PubChem CID139077266
Molecular FormulaC10H28Cl2N4O
Molecular Weight291.27 g/mol
Exact Mass290.16
IUPAC Name4,11-diaza-1,8-diazoniacyclotetradecane;dichloride;hydrate
SMILESC1CNCC[NH2+]CCCNCC[NH2+]C1.O.[Cl-].[Cl-]
InChIInChI=1S/C10H24N4.2ClH.H2O/c1-3-11-7-9-13-5-2-6-14-10-8-12-4-1;;;/h11-14H,1-10H2;2*1H;1H2
InChIKeyIQLHSTTUQSXKBN-UHFFFAOYSA-N
XLogP-9.73
TPSA88.78 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.27
LogP ≤ 5-9.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4,11-diaza-1,8-diazoniacyclotetradecane;dichloride;hydrate?
The IUPAC name of 4,11-diaza-1,8-diazoniacyclotetradecane;dichloride;hydrate (CID 139077266) is 4,11-diaza-1,8-diazoniacyclotetradecane;dichloride;hydrate.
What is the SMILES notation for 4,11-diaza-1,8-diazoniacyclotetradecane;dichloride;hydrate?
The canonical SMILES for 4,11-diaza-1,8-diazoniacyclotetradecane;dichloride;hydrate is C1CNCC[NH2+]CCCNCC[NH2+]C1.O.[Cl-].[Cl-].
What is the InChIKey of 4,11-diaza-1,8-diazoniacyclotetradecane;dichloride;hydrate?
The InChIKey is IQLHSTTUQSXKBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H24N4.2ClH.H2O/c1-3-11-7-9-13-5-2-6-14-10-8-12-4-1;;;/h11-14H,1-10H2;2*1H;1H2.
What are the key properties of 4,11-diaza-1,8-diazoniacyclotetradecane;dichloride;hydrate?
4,11-diaza-1,8-diazoniacyclotetradecane;dichloride;hydrate has a molecular weight of 291.27 g/mol, XLogP of -9.73, 0 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,11-diaza-1,8-diazoniacyclotetradecane;dichloride;hydrate is sourced from PubChem (CID 139077266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).