4,11-dimethyl-1,4,8,11-tetrazabicyclo[6.6.2]hexadecan-7-ol;hydrate

C14H32N4O2 — CID 141005321

IUPAC4,11-dimethyl-1,4,8,11-tetrazabicyclo[6.6.2]hexadecan-7-ol;hydrate
SMILESCN1CCC(O)N2CCN(C)CCCN(CC1)CC2.O
InChIInChI=1S/C14H30N4O.H2O/c1-15-5-3-6-17-10-8-16(2)7-4-14(19)18(12-9-15)13-11-17;/h14,19H,3-13H2,1-2H3;1H2
InChIKeyOJKXFIWAYOSTEU-UHFFFAOYSA-N
MW288.44 g/mol
LogP-1.24
Rot. Bonds

About 4,11-dimethyl-1,4,8,11-tetrazabicyclo[6.6.2]hexadecan-7-ol;hydrate

4,11-dimethyl-1,4,8,11-tetrazabicyclo[6.6.2]hexadecan-7-ol;hydrate (PubChem CID 141005321) has the molecular formula C14H32N4O2 and a molecular weight of 288.44 g/mol. Its IUPAC name is 4,11-dimethyl-1,4,8,11-tetrazabicyclo[6.6.2]hexadecan-7-ol;hydrate.

Molecular Properties

Compound Name4,11-dimethyl-1,4,8,11-tetrazabicyclo[6.6.2]hexadecan-7-ol;hydrate
PubChem CID141005321
Molecular FormulaC14H32N4O2
Molecular Weight288.44 g/mol
Exact Mass288.25
IUPAC Name4,11-dimethyl-1,4,8,11-tetrazabicyclo[6.6.2]hexadecan-7-ol;hydrate
SMILESCN1CCC(O)N2CCN(C)CCCN(CC1)CC2.O
InChIInChI=1S/C14H30N4O.H2O/c1-15-5-3-6-17-10-8-16(2)7-4-14(19)18(12-9-15)13-11-17;/h14,19H,3-13H2,1-2H3;1H2
InChIKeyOJKXFIWAYOSTEU-UHFFFAOYSA-N
XLogP-1.24
TPSA64.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.44
LogP ≤ 5-1.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4,11-dimethyl-1,4,8,11-tetrazabicyclo[6.6.2]hexadecan-7-ol;hydrate?
The IUPAC name of 4,11-dimethyl-1,4,8,11-tetrazabicyclo[6.6.2]hexadecan-7-ol;hydrate (CID 141005321) is 4,11-dimethyl-1,4,8,11-tetrazabicyclo[6.6.2]hexadecan-7-ol;hydrate.
What is the SMILES notation for 4,11-dimethyl-1,4,8,11-tetrazabicyclo[6.6.2]hexadecan-7-ol;hydrate?
The canonical SMILES for 4,11-dimethyl-1,4,8,11-tetrazabicyclo[6.6.2]hexadecan-7-ol;hydrate is CN1CCC(O)N2CCN(C)CCCN(CC1)CC2.O.
What is the InChIKey of 4,11-dimethyl-1,4,8,11-tetrazabicyclo[6.6.2]hexadecan-7-ol;hydrate?
The InChIKey is OJKXFIWAYOSTEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H30N4O.H2O/c1-15-5-3-6-17-10-8-16(2)7-4-14(19)18(12-9-15)13-11-17;/h14,19H,3-13H2,1-2H3;1H2.
What are the key properties of 4,11-dimethyl-1,4,8,11-tetrazabicyclo[6.6.2]hexadecan-7-ol;hydrate?
4,11-dimethyl-1,4,8,11-tetrazabicyclo[6.6.2]hexadecan-7-ol;hydrate has a molecular weight of 288.44 g/mol, XLogP of -1.24, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,11-dimethyl-1,4,8,11-tetrazabicyclo[6.6.2]hexadecan-7-ol;hydrate is sourced from PubChem (CID 141005321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).