1,5,9,14,18,22-hexazacyclohexacosane;hexahydrochloride

C20H52Cl6N6 — CID 71676783

IUPAC1,5,9,14,18,22-hexazacyclohexacosane;hexahydrochloride
SMILESC1CCNCCCNCCCNCCCCNCCCNCCCNC1.Cl.Cl.Cl.Cl.Cl.Cl
InChIInChI=1S/C20H46N6.6ClH/c1-2-10-22-14-6-18-26-20-8-16-24-12-4-3-11-23-15-7-19-25-17-5-13-21-9-1;;;;;;/h21-26H,1-20H2;6*1H
InChIKeyKNHUFKCUKMXWFX-UHFFFAOYSA-N
MW589.40 g/mol
LogP3.19
Rot. Bonds

About 1,5,9,14,18,22-hexazacyclohexacosane;hexahydrochloride

1,5,9,14,18,22-hexazacyclohexacosane;hexahydrochloride (PubChem CID 71676783) has the molecular formula C20H52Cl6N6 and a molecular weight of 589.40 g/mol. Its IUPAC name is 1,5,9,14,18,22-hexazacyclohexacosane;hexahydrochloride.

Molecular Properties

Compound Name1,5,9,14,18,22-hexazacyclohexacosane;hexahydrochloride
PubChem CID71676783
Molecular FormulaC20H52Cl6N6
Molecular Weight589.40 g/mol
Exact Mass586.24
IUPAC Name1,5,9,14,18,22-hexazacyclohexacosane;hexahydrochloride
SMILESC1CCNCCCNCCCNCCCCNCCCNCCCNC1.Cl.Cl.Cl.Cl.Cl.Cl
InChIInChI=1S/C20H46N6.6ClH/c1-2-10-22-14-6-18-26-20-8-16-24-12-4-3-11-23-15-7-19-25-17-5-13-21-9-1;;;;;;/h21-26H,1-20H2;6*1H
InChIKeyKNHUFKCUKMXWFX-UHFFFAOYSA-N
XLogP3.19
TPSA72.18 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.40
LogP ≤ 53.19
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1,5,9,14,18,22-hexazacyclohexacosane;hexahydrochloride?
The IUPAC name of 1,5,9,14,18,22-hexazacyclohexacosane;hexahydrochloride (CID 71676783) is 1,5,9,14,18,22-hexazacyclohexacosane;hexahydrochloride.
What is the SMILES notation for 1,5,9,14,18,22-hexazacyclohexacosane;hexahydrochloride?
The canonical SMILES for 1,5,9,14,18,22-hexazacyclohexacosane;hexahydrochloride is C1CCNCCCNCCCNCCCCNCCCNCCCNC1.Cl.Cl.Cl.Cl.Cl.Cl.
What is the InChIKey of 1,5,9,14,18,22-hexazacyclohexacosane;hexahydrochloride?
The InChIKey is KNHUFKCUKMXWFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H46N6.6ClH/c1-2-10-22-14-6-18-26-20-8-16-24-12-4-3-11-23-15-7-19-25-17-5-13-21-9-1;;;;;;/h21-26H,1-20H2;6*1H.
What are the key properties of 1,5,9,14,18,22-hexazacyclohexacosane;hexahydrochloride?
1,5,9,14,18,22-hexazacyclohexacosane;hexahydrochloride has a molecular weight of 589.40 g/mol, XLogP of 3.19, 0 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5,9,14,18,22-hexazacyclohexacosane;hexahydrochloride is sourced from PubChem (CID 71676783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).