1,3,5-tris[4-(3,5-dimethyl-1,3,5-triazinan-1-yl)cyclohexyl]-1,3,5-triazinane

C36H72N12 — CID 126584438

IUPAC1,3,5-tris[4-(3,5-dimethyl-1,3,5-triazinan-1-yl)cyclohexyl]-1,3,5-triazinane
SMILESCN1CN(C)CN(C2CCC(N3CN(C4CCC(N5CN(C)CN(C)C5)CC4)CN(C4CCC(N5CN(C)CN(C)C5)CC4)C3)CC2)C1
InChIInChI=1S/C36H72N12/c1-37-19-38(2)23-43(22-37)31-7-13-34(14-8-31)46-28-47(35-15-9-32(10-16-35)44-24-39(3)20-40(4)25-44)30-48(29-46)36-17-11-33(12-18-36)45-26-41(5)21-42(6)27-45/h31-36H,7-30H2,1-6H3
InChIKeyPOXIUPPEUUADDJ-UHFFFAOYSA-N
MW673.06 g/mol
LogP1.87
Rot. Bonds6

About 1,3,5-tris[4-(3,5-dimethyl-1,3,5-triazinan-1-yl)cyclohexyl]-1,3,5-triazinane

1,3,5-tris[4-(3,5-dimethyl-1,3,5-triazinan-1-yl)cyclohexyl]-1,3,5-triazinane (PubChem CID 126584438) has the molecular formula C36H72N12 and a molecular weight of 673.06 g/mol. Its IUPAC name is 1,3,5-tris[4-(3,5-dimethyl-1,3,5-triazinan-1-yl)cyclohexyl]-1,3,5-triazinane.

Molecular Properties

Compound Name1,3,5-tris[4-(3,5-dimethyl-1,3,5-triazinan-1-yl)cyclohexyl]-1,3,5-triazinane
PubChem CID126584438
Molecular FormulaC36H72N12
Molecular Weight673.06 g/mol
Exact Mass672.60
IUPAC Name1,3,5-tris[4-(3,5-dimethyl-1,3,5-triazinan-1-yl)cyclohexyl]-1,3,5-triazinane
SMILESCN1CN(C)CN(C2CCC(N3CN(C4CCC(N5CN(C)CN(C)C5)CC4)CN(C4CCC(N5CN(C)CN(C)C5)CC4)C3)CC2)C1
InChIInChI=1S/C36H72N12/c1-37-19-38(2)23-43(22-37)31-7-13-34(14-8-31)46-28-47(35-15-9-32(10-16-35)44-24-39(3)20-40(4)25-44)30-48(29-46)36-17-11-33(12-18-36)45-26-41(5)21-42(6)27-45/h31-36H,7-30H2,1-6H3
InChIKeyPOXIUPPEUUADDJ-UHFFFAOYSA-N
XLogP1.87
TPSA38.88 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500673.06
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Analyze 1,3,5-tris[4-(3,5-dimethyl-1,3,5-triazinan-1-yl)cyclohexyl]-1,3,5-triazinane with MolForge

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Related Compounds

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4-fluoro-1-(1-methylpiperidin-4-yl)piperidine
CID 90227733
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CID 174300684

Frequently Asked Questions

What is the IUPAC name of 1,3,5-tris[4-(3,5-dimethyl-1,3,5-triazinan-1-yl)cyclohexyl]-1,3,5-triazinane?
The IUPAC name of 1,3,5-tris[4-(3,5-dimethyl-1,3,5-triazinan-1-yl)cyclohexyl]-1,3,5-triazinane (CID 126584438) is 1,3,5-tris[4-(3,5-dimethyl-1,3,5-triazinan-1-yl)cyclohexyl]-1,3,5-triazinane.
What is the SMILES notation for 1,3,5-tris[4-(3,5-dimethyl-1,3,5-triazinan-1-yl)cyclohexyl]-1,3,5-triazinane?
The canonical SMILES for 1,3,5-tris[4-(3,5-dimethyl-1,3,5-triazinan-1-yl)cyclohexyl]-1,3,5-triazinane is CN1CN(C)CN(C2CCC(N3CN(C4CCC(N5CN(C)CN(C)C5)CC4)CN(C4CCC(N5CN(C)CN(C)C5)CC4)C3)CC2)C1.
What is the InChIKey of 1,3,5-tris[4-(3,5-dimethyl-1,3,5-triazinan-1-yl)cyclohexyl]-1,3,5-triazinane?
The InChIKey is POXIUPPEUUADDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H72N12/c1-37-19-38(2)23-43(22-37)31-7-13-34(14-8-31)46-28-47(35-15-9-32(10-16-35)44-24-39(3)20-40(4)25-44)30-48(29-46)36-17-11-33(12-18-36)45-26-41(5)21-42(6)27-45/h31-36H,7-30H2,1-6H3.
What are the key properties of 1,3,5-tris[4-(3,5-dimethyl-1,3,5-triazinan-1-yl)cyclohexyl]-1,3,5-triazinane?
1,3,5-tris[4-(3,5-dimethyl-1,3,5-triazinan-1-yl)cyclohexyl]-1,3,5-triazinane has a molecular weight of 673.06 g/mol, XLogP of 1.87, 6 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,5-tris[4-(3,5-dimethyl-1,3,5-triazinan-1-yl)cyclohexyl]-1,3,5-triazinane is sourced from PubChem (CID 126584438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).