5,6,7,8,14,15,16,17-octamethoxy-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;silane;hexahydrochloride

C40H82Cl6N8O8Si — CID 173313167

IUPAC5,6,7,8,14,15,16,17-octamethoxy-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;silane;hexahydrochloride
SMILESCOC1C(OC)C(OC)C2C3NC(NC4NC(NC5NC(NC6NC(N3)C3C(OC)C(OC)C(OC)C(OC)C63)C3CCCCC53)C3CCCCC43)C2C1OC.Cl.Cl.Cl.Cl.Cl.Cl.[SiH4]
InChIInChI=1S/C40H72N8O8.6ClH.H4Si/c1-49-25-21-23(27(51-3)31(55-7)29(25)53-5)39-46-37(21)44-35-19-15-11-9-13-17(19)33(42-35)41-34-18-14-10-12-16-20(18)36(43-34)45-38-22-24(40(47-38)48-39)28(52-4)32(56-8)30(54-6)26(22)50-2;;;;;;;/h17-48H,9-16H2,1-8H3;6*1H;1H4
InChIKeyDHFZJEZPEYTMMH-UHFFFAOYSA-N
MW1043.95 g/mol
LogP0.68
Rot. Bonds8

About 5,6,7,8,14,15,16,17-octamethoxy-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;silane;hexahydrochloride

5,6,7,8,14,15,16,17-octamethoxy-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;silane;hexahydrochloride (PubChem CID 173313167) has the molecular formula C40H82Cl6N8O8Si and a molecular weight of 1043.95 g/mol. Its IUPAC name is 5,6,7,8,14,15,16,17-octamethoxy-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;silane;hexahydrochloride.

Molecular Properties

Compound Name5,6,7,8,14,15,16,17-octamethoxy-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;silane;hexahydrochloride
PubChem CID173313167
Molecular FormulaC40H82Cl6N8O8Si
Molecular Weight1043.95 g/mol
Exact Mass1040.42
IUPAC Name5,6,7,8,14,15,16,17-octamethoxy-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;silane;hexahydrochloride
SMILESCOC1C(OC)C(OC)C2C3NC(NC4NC(NC5NC(NC6NC(N3)C3C(OC)C(OC)C(OC)C(OC)C63)C3CCCCC53)C3CCCCC43)C2C1OC.Cl.Cl.Cl.Cl.Cl.Cl.[SiH4]
InChIInChI=1S/C40H72N8O8.6ClH.H4Si/c1-49-25-21-23(27(51-3)31(55-7)29(25)53-5)39-46-37(21)44-35-19-15-11-9-13-17(19)33(42-35)41-34-18-14-10-12-16-20(18)36(43-34)45-38-22-24(40(47-38)48-39)28(52-4)32(56-8)30(54-6)26(22)50-2;;;;;;;/h17-48H,9-16H2,1-8H3;6*1H;1H4
InChIKeyDHFZJEZPEYTMMH-UHFFFAOYSA-N
XLogP0.68
TPSA170.08 Ų
H-Bond Donors8
H-Bond Acceptors16
Rotatable Bonds8
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001043.95
LogP ≤ 50.68
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze 5,6,7,8,14,15,16,17-octamethoxy-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;silane;hexahydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5,6,7,8,14,15,16,17-octamethoxy-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;silane;hexahydrochloride?
The IUPAC name of 5,6,7,8,14,15,16,17-octamethoxy-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;silane;hexahydrochloride (CID 173313167) is 5,6,7,8,14,15,16,17-octamethoxy-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;silane;hexahydrochloride.
What is the SMILES notation for 5,6,7,8,14,15,16,17-octamethoxy-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;silane;hexahydrochloride?
The canonical SMILES for 5,6,7,8,14,15,16,17-octamethoxy-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;silane;hexahydrochloride is COC1C(OC)C(OC)C2C3NC(NC4NC(NC5NC(NC6NC(N3)C3C(OC)C(OC)C(OC)C(OC)C63)C3CCCCC53)C3CCCCC43)C2C1OC.Cl.Cl.Cl.Cl.Cl.Cl.[SiH4].
What is the InChIKey of 5,6,7,8,14,15,16,17-octamethoxy-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;silane;hexahydrochloride?
The InChIKey is DHFZJEZPEYTMMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H72N8O8.6ClH.H4Si/c1-49-25-21-23(27(51-3)31(55-7)29(25)53-5)39-46-37(21)44-35-19-15-11-9-13-17(19)33(42-35)41-34-18-14-10-12-16-20(18)36(43-34)45-38-22-24(40(47-38)48-39)28(52-4)32(56-8)30(54-6)26(22)50-2;;;;;;;/h17-48H,9-16H2,1-8H3;6*1H;1H4.
What are the key properties of 5,6,7,8,14,15,16,17-octamethoxy-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;silane;hexahydrochloride?
5,6,7,8,14,15,16,17-octamethoxy-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;silane;hexahydrochloride has a molecular weight of 1043.95 g/mol, XLogP of 0.68, 8 rotatable bonds, 8 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6,7,8,14,15,16,17-octamethoxy-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;silane;hexahydrochloride is sourced from PubChem (CID 173313167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).