5,14,23,32-tetrakis(3-methylpiperidin-1-yl)-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

C56H100N12 — CID 91488932

IUPAC5,14,23,32-tetrakis(3-methylpiperidin-1-yl)-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
SMILESCC1CCCN(C2CCCC3C4NC(NC5NC(NC6NC(NC7NC(N4)C4C7CCCC4N4CCCC(C)C4)C4C6CCCC4N4CCCC(C)C4)C4C5CCCC4N4CCCC(C)C4)C32)C1
InChIInChI=1S/C56H100N12/c1-33-13-9-25-65(29-33)41-21-5-17-37-45(41)53-57-49(37)62-54-47-39(19-7-23-43(47)67-27-11-15-35(3)31-67)51(59-54)64-56-48-40(20-8-24-44(48)68-28-12-16-36(4)32-68)52(60-56)63-55-46-38(50(58-55)61-53)18-6-22-42(46)66-26-10-14-34(2)30-66/h33-64H,5-32H2,1-4H3
InChIKeyGSVASEYOBYHYPV-UHFFFAOYSA-N
MW941.50 g/mol
LogP5.45
Rot. Bonds4

About 5,14,23,32-tetrakis(3-methylpiperidin-1-yl)-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

5,14,23,32-tetrakis(3-methylpiperidin-1-yl)-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 91488932) has the molecular formula C56H100N12 and a molecular weight of 941.50 g/mol. Its IUPAC name is 5,14,23,32-tetrakis(3-methylpiperidin-1-yl)-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 Name5,14,23,32-tetrakis(3-methylpiperidin-1-yl)-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 CID91488932
Molecular FormulaC56H100N12
Molecular Weight941.50 g/mol
Exact Mass940.82
IUPAC Name5,14,23,32-tetrakis(3-methylpiperidin-1-yl)-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
SMILESCC1CCCN(C2CCCC3C4NC(NC5NC(NC6NC(NC7NC(N4)C4C7CCCC4N4CCCC(C)C4)C4C6CCCC4N4CCCC(C)C4)C4C5CCCC4N4CCCC(C)C4)C32)C1
InChIInChI=1S/C56H100N12/c1-33-13-9-25-65(29-33)41-21-5-17-37-45(41)53-57-49(37)62-54-47-39(19-7-23-43(47)67-27-11-15-35(3)31-67)51(59-54)64-56-48-40(20-8-24-44(48)68-28-12-16-36(4)32-68)52(60-56)63-55-46-38(50(58-55)61-53)18-6-22-42(46)66-26-10-14-34(2)30-66/h33-64H,5-32H2,1-4H3
InChIKeyGSVASEYOBYHYPV-UHFFFAOYSA-N
XLogP5.45
TPSA109.20 Ų
H-Bond Donors8
H-Bond Acceptors12
Rotatable Bonds4
Heavy Atoms68
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500941.50
LogP ≤ 55.45
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1012

Analyze 5,14,23,32-tetrakis(3-methylpiperidin-1-yl)-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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Frequently Asked Questions

What is the IUPAC name of 5,14,23,32-tetrakis(3-methylpiperidin-1-yl)-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 5,14,23,32-tetrakis(3-methylpiperidin-1-yl)-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 91488932) is 5,14,23,32-tetrakis(3-methylpiperidin-1-yl)-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 5,14,23,32-tetrakis(3-methylpiperidin-1-yl)-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 5,14,23,32-tetrakis(3-methylpiperidin-1-yl)-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 CC1CCCN(C2CCCC3C4NC(NC5NC(NC6NC(NC7NC(N4)C4C7CCCC4N4CCCC(C)C4)C4C6CCCC4N4CCCC(C)C4)C4C5CCCC4N4CCCC(C)C4)C32)C1.
What is the InChIKey of 5,14,23,32-tetrakis(3-methylpiperidin-1-yl)-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 GSVASEYOBYHYPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H100N12/c1-33-13-9-25-65(29-33)41-21-5-17-37-45(41)53-57-49(37)62-54-47-39(19-7-23-43(47)67-27-11-15-35(3)31-67)51(59-54)64-56-48-40(20-8-24-44(48)68-28-12-16-36(4)32-68)52(60-56)63-55-46-38(50(58-55)61-53)18-6-22-42(46)66-26-10-14-34(2)30-66/h33-64H,5-32H2,1-4H3.
What are the key properties of 5,14,23,32-tetrakis(3-methylpiperidin-1-yl)-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?
5,14,23,32-tetrakis(3-methylpiperidin-1-yl)-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 941.50 g/mol, XLogP of 5.45, 4 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 5,14,23,32-tetrakis(3-methylpiperidin-1-yl)-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 91488932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).