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

C16H36N4O2 — CID 141084165

IUPAC4,11-diethyl-1,4,8,11-tetrazabicyclo[6.6.2]hexadecan-7-ol;hydrate
SMILESCCN1CCC(O)N2CCN(CC)CCCN(CC1)CC2.O
InChIInChI=1S/C16H34N4O.H2O/c1-3-17-7-5-8-19-11-10-18(4-2)9-6-16(21)20(14-12-17)15-13-19;/h16,21H,3-15H2,1-2H3;1H2
InChIKeyKLNXUJDCQOGIMF-UHFFFAOYSA-N
MW316.49 g/mol
LogP-0.46
Rot. Bonds2

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

4,11-diethyl-1,4,8,11-tetrazabicyclo[6.6.2]hexadecan-7-ol;hydrate (PubChem CID 141084165) has the molecular formula C16H36N4O2 and a molecular weight of 316.49 g/mol. Its IUPAC name is 4,11-diethyl-1,4,8,11-tetrazabicyclo[6.6.2]hexadecan-7-ol;hydrate.

Molecular Properties

Compound Name4,11-diethyl-1,4,8,11-tetrazabicyclo[6.6.2]hexadecan-7-ol;hydrate
PubChem CID141084165
Molecular FormulaC16H36N4O2
Molecular Weight316.49 g/mol
Exact Mass316.28
IUPAC Name4,11-diethyl-1,4,8,11-tetrazabicyclo[6.6.2]hexadecan-7-ol;hydrate
SMILESCCN1CCC(O)N2CCN(CC)CCCN(CC1)CC2.O
InChIInChI=1S/C16H34N4O.H2O/c1-3-17-7-5-8-19-11-10-18(4-2)9-6-16(21)20(14-12-17)15-13-19;/h16,21H,3-15H2,1-2H3;1H2
InChIKeyKLNXUJDCQOGIMF-UHFFFAOYSA-N
XLogP-0.46
TPSA64.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.49
LogP ≤ 5-0.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4,11-diethyl-1,4,8,11-tetrazabicyclo[6.6.2]hexadecan-7-ol;hydrate?
The IUPAC name of 4,11-diethyl-1,4,8,11-tetrazabicyclo[6.6.2]hexadecan-7-ol;hydrate (CID 141084165) is 4,11-diethyl-1,4,8,11-tetrazabicyclo[6.6.2]hexadecan-7-ol;hydrate.
What is the SMILES notation for 4,11-diethyl-1,4,8,11-tetrazabicyclo[6.6.2]hexadecan-7-ol;hydrate?
The canonical SMILES for 4,11-diethyl-1,4,8,11-tetrazabicyclo[6.6.2]hexadecan-7-ol;hydrate is CCN1CCC(O)N2CCN(CC)CCCN(CC1)CC2.O.
What is the InChIKey of 4,11-diethyl-1,4,8,11-tetrazabicyclo[6.6.2]hexadecan-7-ol;hydrate?
The InChIKey is KLNXUJDCQOGIMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H34N4O.H2O/c1-3-17-7-5-8-19-11-10-18(4-2)9-6-16(21)20(14-12-17)15-13-19;/h16,21H,3-15H2,1-2H3;1H2.
What are the key properties of 4,11-diethyl-1,4,8,11-tetrazabicyclo[6.6.2]hexadecan-7-ol;hydrate?
4,11-diethyl-1,4,8,11-tetrazabicyclo[6.6.2]hexadecan-7-ol;hydrate has a molecular weight of 316.49 g/mol, XLogP of -0.46, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,11-diethyl-1,4,8,11-tetrazabicyclo[6.6.2]hexadecan-7-ol;hydrate is sourced from PubChem (CID 141084165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).