N,N,N',N'-tetramethyl-2-[[15,24,33-tris[1,3-bis(dimethylamino)propan-2-yloxy]-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(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaen-6-yl]oxy]propane-1,3-diamine

C60H82N16O4 — CID 135412611

About N,N,N',N'-tetramethyl-2-[[15,24,33-tris[1,3-bis(dimethylamino)propan-2-yloxy]-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(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaen-6-yl]oxy]propane-1,3-diamine

N,N,N',N'-tetramethyl-2-[[15,24,33-tris[1,3-bis(dimethylamino)propan-2-yloxy]-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(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaen-6-yl]oxy]propane-1,3-diamine (PubChem CID 135412611) has the molecular formula C60H82N16O4 and a molecular weight of 1091.42 g/mol. Its IUPAC name is N,N,N',N'-tetramethyl-2-[[15,24,33-tris[1,3-bis(dimethylamino)propan-2-yloxy]-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(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaen-6-yl]oxy]propane-1,3-diamine.

Molecular Properties

• Compound Name: N,N,N',N'-tetramethyl-2-[[15,24,33-tris[1,3-bis(dimethylamino)propan-2-yloxy]-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(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaen-6-yl]oxy]propane-1,3-diamine
• PubChem CID: 135412611
• Molecular Formula: C60H82N16O4
• Molecular Weight: 1091.42 g/mol
• Exact Mass: 1090.67
• IUPAC Name: N,N,N',N'-tetramethyl-2-[[15,24,33-tris[1,3-bis(dimethylamino)propan-2-yloxy]-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(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaen-6-yl]oxy]propane-1,3-diamine
• SMILES: CN(C)CC(CN(C)C)Oc1ccc2c(c1)-c1nc-2nc2[nH]c(nc3nc(nc4[nH]c(n1)c1ccc(OC(CN(C)C)CN(C)C)cc41)-c1ccc(OC(CN(C)C)CN(C)C)cc1-3)c1ccc(OC(CN(C)C)CN(C)C)cc21
• InChI: InChI=1S/C60H82N16O4/c1-69(2)29-41(30-70(3)4)77-37-17-21-45-49(25-37)57-61-53(45)66-58-51-27-39(79-43(33-73(9)10)34-74(11)12)19-23-47(51)55(63-58)68-60-52-28-40(80-44(35-75(13)14)36-76(15)16)20-24-48(52)56(64-60)67-59-50-26-38(18-22-46(50)54(62-59)65-57)78-42(31-71(5)6)32-72(7)8/h17-28,41-44H,29-36H2,1-16H3,(H2,61,62,63,64,65,66,67,68)
• InChIKey: NZXFMYSKHDTONM-UHFFFAOYSA-N
• XLogP: 6.35
• TPSA: 171.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 18
• Rotatable Bonds: 24
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1091.42
LogP ≤ 5	6.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	18

Frequently Asked Questions

What is the IUPAC name of N,N,N',N'-tetramethyl-2-[[15,24,33-tris[1,3-bis(dimethylamino)propan-2-yloxy]-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(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaen-6-yl]oxy]propane-1,3-diamine?

The IUPAC name of N,N,N',N'-tetramethyl-2-[[15,24,33-tris[1,3-bis(dimethylamino)propan-2-yloxy]-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(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaen-6-yl]oxy]propane-1,3-diamine (CID 135412611) is N,N,N',N'-tetramethyl-2-[[15,24,33-tris[1,3-bis(dimethylamino)propan-2-yloxy]-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(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaen-6-yl]oxy]propane-1,3-diamine.

What is the SMILES notation for N,N,N',N'-tetramethyl-2-[[15,24,33-tris[1,3-bis(dimethylamino)propan-2-yloxy]-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(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaen-6-yl]oxy]propane-1,3-diamine?

The canonical SMILES for N,N,N',N'-tetramethyl-2-[[15,24,33-tris[1,3-bis(dimethylamino)propan-2-yloxy]-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(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaen-6-yl]oxy]propane-1,3-diamine is CN(C)CC(CN(C)C)Oc1ccc2c(c1)-c1nc-2nc2[nH]c(nc3nc(nc4[nH]c(n1)c1ccc(OC(CN(C)C)CN(C)C)cc41)-c1ccc(OC(CN(C)C)CN(C)C)cc1-3)c1ccc(OC(CN(C)C)CN(C)C)cc21.

What is the InChIKey of N,N,N',N'-tetramethyl-2-[[15,24,33-tris[1,3-bis(dimethylamino)propan-2-yloxy]-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(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaen-6-yl]oxy]propane-1,3-diamine?

The InChIKey is NZXFMYSKHDTONM-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H82N16O4/c1-69(2)29-41(30-70(3)4)77-37-17-21-45-49(25-37)57-61-53(45)66-58-51-27-39(79-43(33-73(9)10)34-74(11)12)19-23-47(51)55(63-58)68-60-52-28-40(80-44(35-75(13)14)36-76(15)16)20-24-48(52)56(64-60)67-59-50-26-38(18-22-46(50)54(62-59)65-57)78-42(31-71(5)6)32-72(7)8/h17-28,41-44H,29-36H2,1-16H3,(H2,61,62,63,64,65,66,67,68).

What are the key properties of N,N,N',N'-tetramethyl-2-[[15,24,33-tris[1,3-bis(dimethylamino)propan-2-yloxy]-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(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaen-6-yl]oxy]propane-1,3-diamine?

N,N,N',N'-tetramethyl-2-[[15,24,33-tris[1,3-bis(dimethylamino)propan-2-yloxy]-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(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaen-6-yl]oxy]propane-1,3-diamine has a molecular weight of 1091.42 g/mol, XLogP of 6.35, 24 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for N,N,N',N'-tetramethyl-2-[[15,24,33-tris[1,3-bis(dimethylamino)propan-2-yloxy]-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(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaen-6-yl]oxy]propane-1,3-diamine is sourced from PubChem (CID 135412611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).