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

C12H43ClN6O6 — CID 175059563

IUPAC1,4,7,10,13,16-hexazacyclooctadecane;hexahydrate;hydrochloride
SMILESC1CNCCNCCNCCNCCNCCN1.Cl.O.O.O.O.O.O
InChIInChI=1S/C12H30N6.ClH.6H2O/c1-2-14-5-6-16-9-10-18-12-11-17-8-7-15-4-3-13-1;;;;;;;/h13-18H,1-12H2;1H;6*1H2
InChIKeyYRNPCAFRIUROPG-UHFFFAOYSA-N
MW402.97 g/mol
LogP-6.99
Rot. Bonds

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

1,4,7,10,13,16-hexazacyclooctadecane;hexahydrate;hydrochloride (PubChem CID 175059563) has the molecular formula C12H43ClN6O6 and a molecular weight of 402.97 g/mol. Its IUPAC name is 1,4,7,10,13,16-hexazacyclooctadecane;hexahydrate;hydrochloride.

Molecular Properties

Compound Name1,4,7,10,13,16-hexazacyclooctadecane;hexahydrate;hydrochloride
PubChem CID175059563
Molecular FormulaC12H43ClN6O6
Molecular Weight402.97 g/mol
Exact Mass402.29
IUPAC Name1,4,7,10,13,16-hexazacyclooctadecane;hexahydrate;hydrochloride
SMILESC1CNCCNCCNCCNCCNCCN1.Cl.O.O.O.O.O.O
InChIInChI=1S/C12H30N6.ClH.6H2O/c1-2-14-5-6-16-9-10-18-12-11-17-8-7-15-4-3-13-1;;;;;;;/h13-18H,1-12H2;1H;6*1H2
InChIKeyYRNPCAFRIUROPG-UHFFFAOYSA-N
XLogP-6.99
TPSA261.18 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.97
LogP ≤ 5-6.99
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

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Related Compounds

1,4,7,10,13,16-hexazacyclooctadecane;hexahydrate
CID 175372401
1,4,7-triazonane;pentahydrochloride
CID 75530446
copper;piperazine;dihydrochloride
CID 173325981
1,4,7,10,13,16,19,22-octazacyclotetracosane
CID 6395032
magnesium;carbanide;piperazine;hydrochloride
CID 173300416
azanium;piperazine;chloride;dihydrochloride
CID 158242321
CID 67656711
CID 67656711
azane;1,4,7-triazonane
CID 90266240
copper 1,4,7,10-tetrazacyclododecane
CID 46241917
CID 87408128
CID 87408128
piperazine;tellane
CID 174387727
cerium;piperazine
CID 175976631

Frequently Asked Questions

What is the IUPAC name of 1,4,7,10,13,16-hexazacyclooctadecane;hexahydrate;hydrochloride?
The IUPAC name of 1,4,7,10,13,16-hexazacyclooctadecane;hexahydrate;hydrochloride (CID 175059563) is 1,4,7,10,13,16-hexazacyclooctadecane;hexahydrate;hydrochloride.
What is the SMILES notation for 1,4,7,10,13,16-hexazacyclooctadecane;hexahydrate;hydrochloride?
The canonical SMILES for 1,4,7,10,13,16-hexazacyclooctadecane;hexahydrate;hydrochloride is C1CNCCNCCNCCNCCNCCN1.Cl.O.O.O.O.O.O.
What is the InChIKey of 1,4,7,10,13,16-hexazacyclooctadecane;hexahydrate;hydrochloride?
The InChIKey is YRNPCAFRIUROPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H30N6.ClH.6H2O/c1-2-14-5-6-16-9-10-18-12-11-17-8-7-15-4-3-13-1;;;;;;;/h13-18H,1-12H2;1H;6*1H2.
What are the key properties of 1,4,7,10,13,16-hexazacyclooctadecane;hexahydrate;hydrochloride?
1,4,7,10,13,16-hexazacyclooctadecane;hexahydrate;hydrochloride has a molecular weight of 402.97 g/mol, XLogP of -6.99, 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;hydrochloride is sourced from PubChem (CID 175059563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).