N,N-diethyl-3-[2-[2-[2-[[15,24,33-tris[2-[2-[2-[3-(diethylamino)phenoxy]ethoxy]ethoxy]ethoxy]-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]ethoxy]ethoxy]ethoxy]aniline

C96H118N12O16 — CID 177445242

About N,N-diethyl-3-[2-[2-[2-[[15,24,33-tris[2-[2-[2-[3-(diethylamino)phenoxy]ethoxy]ethoxy]ethoxy]-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]ethoxy]ethoxy]ethoxy]aniline

N,N-diethyl-3-[2-[2-[2-[[15,24,33-tris[2-[2-[2-[3-(diethylamino)phenoxy]ethoxy]ethoxy]ethoxy]-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]ethoxy]ethoxy]ethoxy]aniline (PubChem CID 177445242) has the molecular formula C96H118N12O16 and a molecular weight of 1696.07 g/mol. Its IUPAC name is N,N-diethyl-3-[2-[2-[2-[[15,24,33-tris[2-[2-[2-[3-(diethylamino)phenoxy]ethoxy]ethoxy]ethoxy]-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]ethoxy]ethoxy]ethoxy]aniline.

Molecular Properties

• Compound Name: N,N-diethyl-3-[2-[2-[2-[[15,24,33-tris[2-[2-[2-[3-(diethylamino)phenoxy]ethoxy]ethoxy]ethoxy]-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]ethoxy]ethoxy]ethoxy]aniline
• PubChem CID: 177445242
• Molecular Formula: C96H118N12O16
• Molecular Weight: 1696.07 g/mol
• Exact Mass: 1694.88
• IUPAC Name: N,N-diethyl-3-[2-[2-[2-[[15,24,33-tris[2-[2-[2-[3-(diethylamino)phenoxy]ethoxy]ethoxy]ethoxy]-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]ethoxy]ethoxy]ethoxy]aniline
• SMILES: CCN(CC)c1cccc(OCCOCCOCCOc2ccc3c(c2)-c2nc-3nc3[nH]c(nc4nc(nc5[nH]c(n2)c2ccc(OCCOCCOCCOc6cccc(N(CC)CC)c6)cc52)-c2ccc(OCCOCCOCCOc5cccc(N(CC)CC)c5)cc2-4)c2ccc(OCCOCCOCCOc4cccc(N(CC)CC)c4)cc32)c1
• InChI: InChI=1S/C96H118N12O16/c1-9-105(10-2)69-21-17-25-73(61-69)117-53-45-109-37-41-113-49-57-121-77-29-33-81-85(65-77)93-97-89(81)102-94-87-67-79(123-59-51-115-43-39-111-47-55-119-75-27-19-23-71(63-75)107(13-5)14-6)31-35-83(87)91(99-94)104-96-88-68-80(124-60-52-116-44-40-112-48-56-120-76-28-20-24-72(64-76)108(15-7)16-8)32-36-84(88)92(100-96)103-95-86-66-78(30-34-82(86)90(98-95)101-93)122-58-50-114-42-38-110-46-54-118-74-26-18-22-70(62-74)106(11-3)12-4/h17-36,61-68H,9-16,37-60H2,1-8H3,(H2,97,98,99,100,101,102,103,104)
• InChIKey: WAWARUXARCSEAF-UHFFFAOYSA-N
• XLogP: 16.22
• TPSA: 269.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 26
• Rotatable Bonds: 56
• Heavy Atoms: 124
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1696.07
LogP ≤ 5	16.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-3-[2-[2-[2-[[15,24,33-tris[2-[2-[2-[3-(diethylamino)phenoxy]ethoxy]ethoxy]ethoxy]-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]ethoxy]ethoxy]ethoxy]aniline?

The IUPAC name of N,N-diethyl-3-[2-[2-[2-[[15,24,33-tris[2-[2-[2-[3-(diethylamino)phenoxy]ethoxy]ethoxy]ethoxy]-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]ethoxy]ethoxy]ethoxy]aniline (CID 177445242) is N,N-diethyl-3-[2-[2-[2-[[15,24,33-tris[2-[2-[2-[3-(diethylamino)phenoxy]ethoxy]ethoxy]ethoxy]-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]ethoxy]ethoxy]ethoxy]aniline.

What is the SMILES notation for N,N-diethyl-3-[2-[2-[2-[[15,24,33-tris[2-[2-[2-[3-(diethylamino)phenoxy]ethoxy]ethoxy]ethoxy]-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]ethoxy]ethoxy]ethoxy]aniline?

The canonical SMILES for N,N-diethyl-3-[2-[2-[2-[[15,24,33-tris[2-[2-[2-[3-(diethylamino)phenoxy]ethoxy]ethoxy]ethoxy]-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]ethoxy]ethoxy]ethoxy]aniline is CCN(CC)c1cccc(OCCOCCOCCOc2ccc3c(c2)-c2nc-3nc3[nH]c(nc4nc(nc5[nH]c(n2)c2ccc(OCCOCCOCCOc6cccc(N(CC)CC)c6)cc52)-c2ccc(OCCOCCOCCOc5cccc(N(CC)CC)c5)cc2-4)c2ccc(OCCOCCOCCOc4cccc(N(CC)CC)c4)cc32)c1.

What is the InChIKey of N,N-diethyl-3-[2-[2-[2-[[15,24,33-tris[2-[2-[2-[3-(diethylamino)phenoxy]ethoxy]ethoxy]ethoxy]-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]ethoxy]ethoxy]ethoxy]aniline?

The InChIKey is WAWARUXARCSEAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C96H118N12O16/c1-9-105(10-2)69-21-17-25-73(61-69)117-53-45-109-37-41-113-49-57-121-77-29-33-81-85(65-77)93-97-89(81)102-94-87-67-79(123-59-51-115-43-39-111-47-55-119-75-27-19-23-71(63-75)107(13-5)14-6)31-35-83(87)91(99-94)104-96-88-68-80(124-60-52-116-44-40-112-48-56-120-76-28-20-24-72(64-76)108(15-7)16-8)32-36-84(88)92(100-96)103-95-86-66-78(30-34-82(86)90(98-95)101-93)122-58-50-114-42-38-110-46-54-118-74-26-18-22-70(62-74)106(11-3)12-4/h17-36,61-68H,9-16,37-60H2,1-8H3,(H2,97,98,99,100,101,102,103,104).

What are the key properties of N,N-diethyl-3-[2-[2-[2-[[15,24,33-tris[2-[2-[2-[3-(diethylamino)phenoxy]ethoxy]ethoxy]ethoxy]-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]ethoxy]ethoxy]ethoxy]aniline?

N,N-diethyl-3-[2-[2-[2-[[15,24,33-tris[2-[2-[2-[3-(diethylamino)phenoxy]ethoxy]ethoxy]ethoxy]-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]ethoxy]ethoxy]ethoxy]aniline has a molecular weight of 1696.07 g/mol, XLogP of 16.22, 56 rotatable bonds, 2 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for N,N-diethyl-3-[2-[2-[2-[[15,24,33-tris[2-[2-[2-[3-(diethylamino)phenoxy]ethoxy]ethoxy]ethoxy]-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]ethoxy]ethoxy]ethoxy]aniline is sourced from PubChem (CID 177445242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).