1,4,7,10,13,16-hexazacyclooctadecane;hexahydrate

C12H42N6O6 — CID 175372401

IUPAC1,4,7,10,13,16-hexazacyclooctadecane;hexahydrate
SMILESC1CNCCNCCNCCNCCNCCN1.O.O.O.O.O.O
InChIInChI=1S/C12H30N6.6H2O/c1-2-14-5-6-16-9-10-18-12-11-17-8-7-15-4-3-13-1;;;;;;/h13-18H,1-12H2;6*1H2
InChIKeyHBBOVTXDTJXKII-UHFFFAOYSA-N
MW366.50 g/mol
LogP-7.41
Rot. Bonds

About 1,4,7,10,13,16-hexazacyclooctadecane;hexahydrate

1,4,7,10,13,16-hexazacyclooctadecane;hexahydrate (PubChem CID 175372401) has the molecular formula C12H42N6O6 and a molecular weight of 366.50 g/mol. Its IUPAC name is 1,4,7,10,13,16-hexazacyclooctadecane;hexahydrate.

Molecular Properties

Compound Name1,4,7,10,13,16-hexazacyclooctadecane;hexahydrate
PubChem CID175372401
Molecular FormulaC12H42N6O6
Molecular Weight366.50 g/mol
Exact Mass366.32
IUPAC Name1,4,7,10,13,16-hexazacyclooctadecane;hexahydrate
SMILESC1CNCCNCCNCCNCCNCCN1.O.O.O.O.O.O
InChIInChI=1S/C12H30N6.6H2O/c1-2-14-5-6-16-9-10-18-12-11-17-8-7-15-4-3-13-1;;;;;;/h13-18H,1-12H2;6*1H2
InChIKeyHBBOVTXDTJXKII-UHFFFAOYSA-N
XLogP-7.41
TPSA261.18 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.50
LogP ≤ 5-7.41
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

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Related Compounds

1,4,7,10,13,16-hexazacyclooctadecane;hexahydrate;hydrochloride
CID 175059563
1,4,7,10,13,16,19,22-octazacyclotetracosane
CID 6395032
copper 1,4,7,10-tetrazacyclododecane
CID 46241917
CID 67656711
CID 67656711
azane;1,4,7-triazonane
CID 90266240
CID 87408128
CID 87408128
piperazine;tellane
CID 174387727
cerium;piperazine
CID 175976631
1,4,7-triazonane;pentahydrochloride
CID 75530446
gadolinium(3+);1,4,7,10-tetrazacyclododecane
CID 157413329
copper;piperazine;dihydrochloride
CID 173325981
copper;1,4,7,10-tetrazacyclododecane;dichloride
CID 3045036

Frequently Asked Questions

What is the IUPAC name of 1,4,7,10,13,16-hexazacyclooctadecane;hexahydrate?
The IUPAC name of 1,4,7,10,13,16-hexazacyclooctadecane;hexahydrate (CID 175372401) is 1,4,7,10,13,16-hexazacyclooctadecane;hexahydrate.
What is the SMILES notation for 1,4,7,10,13,16-hexazacyclooctadecane;hexahydrate?
The canonical SMILES for 1,4,7,10,13,16-hexazacyclooctadecane;hexahydrate is C1CNCCNCCNCCNCCNCCN1.O.O.O.O.O.O.
What is the InChIKey of 1,4,7,10,13,16-hexazacyclooctadecane;hexahydrate?
The InChIKey is HBBOVTXDTJXKII-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H30N6.6H2O/c1-2-14-5-6-16-9-10-18-12-11-17-8-7-15-4-3-13-1;;;;;;/h13-18H,1-12H2;6*1H2.
What are the key properties of 1,4,7,10,13,16-hexazacyclooctadecane;hexahydrate?
1,4,7,10,13,16-hexazacyclooctadecane;hexahydrate has a molecular weight of 366.50 g/mol, XLogP of -7.41, 0 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4,7,10,13,16-hexazacyclooctadecane;hexahydrate is sourced from PubChem (CID 175372401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).