N,N,N',N'-tetramethyl-2-(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]tetraconta-1,3(40),4(9),5,7,10,12,14,16,18,20,22,24,26,28,30(37),31,33,35-nonadecaen-5-yloxy)propane-1,3-diamine

C39H34N10O — CID 135853117

About N,N,N',N'-tetramethyl-2-(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]tetraconta-1,3(40),4(9),5,7,10,12,14,16,18,20,22,24,26,28,30(37),31,33,35-nonadecaen-5-yloxy)propane-1,3-diamine

N,N,N',N'-tetramethyl-2-(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]tetraconta-1,3(40),4(9),5,7,10,12,14,16,18,20,22,24,26,28,30(37),31,33,35-nonadecaen-5-yloxy)propane-1,3-diamine (PubChem CID 135853117) has the molecular formula C39H34N10O and a molecular weight of 658.77 g/mol. Its IUPAC name is N,N,N',N'-tetramethyl-2-(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]tetraconta-1,3(40),4(9),5,7,10,12,14,16,18,20,22,24,26,28,30(37),31,33,35-nonadecaen-5-yloxy)propane-1,3-diamine.

Molecular Properties

• Compound Name: N,N,N',N'-tetramethyl-2-(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]tetraconta-1,3(40),4(9),5,7,10,12,14,16,18,20,22,24,26,28,30(37),31,33,35-nonadecaen-5-yloxy)propane-1,3-diamine
• PubChem CID: 135853117
• Molecular Formula: C39H34N10O
• Molecular Weight: 658.77 g/mol
• Exact Mass: 658.29
• IUPAC Name: N,N,N',N'-tetramethyl-2-(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]tetraconta-1,3(40),4(9),5,7,10,12,14,16,18,20,22,24,26,28,30(37),31,33,35-nonadecaen-5-yloxy)propane-1,3-diamine
• SMILES: CN(C)CC(CN(C)C)Oc1cccc2c1-c1nc3nc(nc4[nH]c(nc5[nH]c(nc-2n1)c1ccccc51)c1ccccc41)-c1ccccc1-3
• InChI: InChI=1S/C39H34N10O/c1-48(2)20-22(21-49(3)4)50-30-19-11-18-29-31(30)39-46-37-28-17-10-9-16-27(28)35(44-37)42-33-24-13-6-5-12-23(24)32(40-33)41-34-25-14-7-8-15-26(25)36(43-34)45-38(29)47-39/h5-19,22H,20-21H2,1-4H3,(H2,40,41,42,43,44,45,46,47)
• InChIKey: WSQHHQZDPCYPHL-UHFFFAOYSA-N
• XLogP: 6.74
• TPSA: 124.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	658.77
LogP ≤ 5	6.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N,N,N',N'-tetramethyl-2-(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]tetraconta-1,3(40),4(9),5,7,10,12,14,16,18,20,22,24,26,28,30(37),31,33,35-nonadecaen-5-yloxy)propane-1,3-diamine?

The IUPAC name of N,N,N',N'-tetramethyl-2-(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]tetraconta-1,3(40),4(9),5,7,10,12,14,16,18,20,22,24,26,28,30(37),31,33,35-nonadecaen-5-yloxy)propane-1,3-diamine (CID 135853117) is N,N,N',N'-tetramethyl-2-(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]tetraconta-1,3(40),4(9),5,7,10,12,14,16,18,20,22,24,26,28,30(37),31,33,35-nonadecaen-5-yloxy)propane-1,3-diamine.

What is the SMILES notation for N,N,N',N'-tetramethyl-2-(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]tetraconta-1,3(40),4(9),5,7,10,12,14,16,18,20,22,24,26,28,30(37),31,33,35-nonadecaen-5-yloxy)propane-1,3-diamine?

The canonical SMILES for N,N,N',N'-tetramethyl-2-(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]tetraconta-1,3(40),4(9),5,7,10,12,14,16,18,20,22,24,26,28,30(37),31,33,35-nonadecaen-5-yloxy)propane-1,3-diamine is CN(C)CC(CN(C)C)Oc1cccc2c1-c1nc3nc(nc4[nH]c(nc5[nH]c(nc-2n1)c1ccccc51)c1ccccc41)-c1ccccc1-3.

What is the InChIKey of N,N,N',N'-tetramethyl-2-(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]tetraconta-1,3(40),4(9),5,7,10,12,14,16,18,20,22,24,26,28,30(37),31,33,35-nonadecaen-5-yloxy)propane-1,3-diamine?

The InChIKey is WSQHHQZDPCYPHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H34N10O/c1-48(2)20-22(21-49(3)4)50-30-19-11-18-29-31(30)39-46-37-28-17-10-9-16-27(28)35(44-37)42-33-24-13-6-5-12-23(24)32(40-33)41-34-25-14-7-8-15-26(25)36(43-34)45-38(29)47-39/h5-19,22H,20-21H2,1-4H3,(H2,40,41,42,43,44,45,46,47).

What are the key properties of N,N,N',N'-tetramethyl-2-(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]tetraconta-1,3(40),4(9),5,7,10,12,14,16,18,20,22,24,26,28,30(37),31,33,35-nonadecaen-5-yloxy)propane-1,3-diamine?

N,N,N',N'-tetramethyl-2-(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]tetraconta-1,3(40),4(9),5,7,10,12,14,16,18,20,22,24,26,28,30(37),31,33,35-nonadecaen-5-yloxy)propane-1,3-diamine has a molecular weight of 658.77 g/mol, XLogP of 6.74, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N,N,N',N'-tetramethyl-2-(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]tetraconta-1,3(40),4(9),5,7,10,12,14,16,18,20,22,24,26,28,30(37),31,33,35-nonadecaen-5-yloxy)propane-1,3-diamine is sourced from PubChem (CID 135853117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).