5-(chloromethyl)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane

C33H57ClN8 — CID 173406818

IUPAC5-(chloromethyl)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane
SMILESClCC1CCCC2C3NC4NC(NC5NC(NC6NC(NC(N3)C12)C1CCCCC61)C1CCCCC51)C1CCCCC41
InChIInChI=1S/C33H57ClN8/c34-16-17-8-7-15-24-25(17)33-41-31-23-14-6-5-13-22(23)29(39-31)37-27-19-10-2-1-9-18(19)26(35-27)36-28-20-11-3-4-12-21(20)30(38-28)40-32(24)42-33/h17-33,35-42H,1-16H2
InChIKeyLWZARNXQIRJZTQ-UHFFFAOYSA-N
MW601.33 g/mol
LogP3.07
Rot. Bonds1

About 5-(chloromethyl)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane

5-(chloromethyl)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane (PubChem CID 173406818) has the molecular formula C33H57ClN8 and a molecular weight of 601.33 g/mol. Its IUPAC name is 5-(chloromethyl)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane.

Molecular Properties

Compound Name5-(chloromethyl)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane
PubChem CID173406818
Molecular FormulaC33H57ClN8
Molecular Weight601.33 g/mol
Exact Mass600.44
IUPAC Name5-(chloromethyl)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane
SMILESClCC1CCCC2C3NC4NC(NC5NC(NC6NC(NC(N3)C12)C1CCCCC61)C1CCCCC51)C1CCCCC41
InChIInChI=1S/C33H57ClN8/c34-16-17-8-7-15-24-25(17)33-41-31-23-14-6-5-13-22(23)29(39-31)37-27-19-10-2-1-9-18(19)26(35-27)36-28-20-11-3-4-12-21(20)30(38-28)40-32(24)42-33/h17-33,35-42H,1-16H2
InChIKeyLWZARNXQIRJZTQ-UHFFFAOYSA-N
XLogP3.07
TPSA96.24 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.33
LogP ≤ 53.07
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 5-(chloromethyl)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane with MolForge

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Related Compounds

5,14,23,35-tetraethyl-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane
CID 174027125
5-hexyl-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane
CID 173214391
5-chloro-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane;iron
CID 173007834
5-chloro-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane;zinc
CID 173044650
5-iodo-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane;zinc;trihydroiodide
CID 174980583
5-undec-10-enyl-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane
CID 173214279
chlorogermane;2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane
CID 173095698
2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane;yttrium
CID 173092154
2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane;ytterbium
CID 173214705
5-bromo-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane;copper
CID 173315614
magnesium;5-fluoro-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane;hydride
CID 175400216
dichlorogermane;2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane
CID 173206872

Frequently Asked Questions

What is the IUPAC name of 5-(chloromethyl)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane?
The IUPAC name of 5-(chloromethyl)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane (CID 173406818) is 5-(chloromethyl)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane.
What is the SMILES notation for 5-(chloromethyl)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane?
The canonical SMILES for 5-(chloromethyl)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane is ClCC1CCCC2C3NC4NC(NC5NC(NC6NC(NC(N3)C12)C1CCCCC61)C1CCCCC51)C1CCCCC41.
What is the InChIKey of 5-(chloromethyl)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane?
The InChIKey is LWZARNXQIRJZTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H57ClN8/c34-16-17-8-7-15-24-25(17)33-41-31-23-14-6-5-13-22(23)29(39-31)37-27-19-10-2-1-9-18(19)26(35-27)36-28-20-11-3-4-12-21(20)30(38-28)40-32(24)42-33/h17-33,35-42H,1-16H2.
What are the key properties of 5-(chloromethyl)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane?
5-(chloromethyl)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane has a molecular weight of 601.33 g/mol, XLogP of 3.07, 1 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(chloromethyl)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane is sourced from PubChem (CID 173406818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).