1,4,7,10,13,16-hexahydroxy-1,4,7,10,13,16-hexazacyclooctadecane

C12H30N6O6 — CID 163602092

IUPAC1,4,7,10,13,16-hexahydroxy-1,4,7,10,13,16-hexazacyclooctadecane
SMILESON1CCN(O)CCN(O)CCN(O)CCN(O)CCN(O)CC1
InChIInChI=1S/C12H30N6O6/c19-13-1-2-14(20)5-6-16(22)9-10-18(24)12-11-17(23)8-7-15(21)4-3-13/h19-24H,1-12H2
InChIKeyGYNPZDABZGAFBM-UHFFFAOYSA-N
MW354.41 g/mol
LogP-1.85
Rot. Bonds

About 1,4,7,10,13,16-hexahydroxy-1,4,7,10,13,16-hexazacyclooctadecane

1,4,7,10,13,16-hexahydroxy-1,4,7,10,13,16-hexazacyclooctadecane (PubChem CID 163602092) has the molecular formula C12H30N6O6 and a molecular weight of 354.41 g/mol. Its IUPAC name is 1,4,7,10,13,16-hexahydroxy-1,4,7,10,13,16-hexazacyclooctadecane.

Molecular Properties

Compound Name1,4,7,10,13,16-hexahydroxy-1,4,7,10,13,16-hexazacyclooctadecane
PubChem CID163602092
Molecular FormulaC12H30N6O6
Molecular Weight354.41 g/mol
Exact Mass354.22
IUPAC Name1,4,7,10,13,16-hexahydroxy-1,4,7,10,13,16-hexazacyclooctadecane
SMILESON1CCN(O)CCN(O)CCN(O)CCN(O)CCN(O)CC1
InChIInChI=1S/C12H30N6O6/c19-13-1-2-14(20)5-6-16(22)9-10-18(24)12-11-17(23)8-7-15(21)4-3-13/h19-24H,1-12H2
InChIKeyGYNPZDABZGAFBM-UHFFFAOYSA-N
XLogP-1.85
TPSA140.82 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500354.41
LogP ≤ 5-1.85
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of 1,4,7,10,13,16-hexahydroxy-1,4,7,10,13,16-hexazacyclooctadecane?
The IUPAC name of 1,4,7,10,13,16-hexahydroxy-1,4,7,10,13,16-hexazacyclooctadecane (CID 163602092) is 1,4,7,10,13,16-hexahydroxy-1,4,7,10,13,16-hexazacyclooctadecane.
What is the SMILES notation for 1,4,7,10,13,16-hexahydroxy-1,4,7,10,13,16-hexazacyclooctadecane?
The canonical SMILES for 1,4,7,10,13,16-hexahydroxy-1,4,7,10,13,16-hexazacyclooctadecane is ON1CCN(O)CCN(O)CCN(O)CCN(O)CCN(O)CC1.
What is the InChIKey of 1,4,7,10,13,16-hexahydroxy-1,4,7,10,13,16-hexazacyclooctadecane?
The InChIKey is GYNPZDABZGAFBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H30N6O6/c19-13-1-2-14(20)5-6-16(22)9-10-18(24)12-11-17(23)8-7-15(21)4-3-13/h19-24H,1-12H2.
What are the key properties of 1,4,7,10,13,16-hexahydroxy-1,4,7,10,13,16-hexazacyclooctadecane?
1,4,7,10,13,16-hexahydroxy-1,4,7,10,13,16-hexazacyclooctadecane has a molecular weight of 354.41 g/mol, XLogP of -1.85, 0 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4,7,10,13,16-hexahydroxy-1,4,7,10,13,16-hexazacyclooctadecane is sourced from PubChem (CID 163602092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).