6,7-dihexadecyl-15,16,24,25,33,34-hexakis[2-[2-(2-methoxyethoxy)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-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene

C106H166N8O24 — CID 135848295

IUPAC6,7-dihexadecyl-15,16,24,25,33,34-hexakis[2-[2-(2-methoxyethoxy)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-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene
SMILESCCCCCCCCCCCCCCCCc1cc2c3nc4nc(nc5[nH]c(nc6nc(nc([nH]3)c2cc1CCCCCCCCCCCCCCCC)-c1cc(OCCOCCOCCOC)c(OCCOCCOCCOC)cc1-6)c1cc(OCCOCCOCCOC)c(OCCOCCOCCOC)cc51)-c1cc(OCCOCCOCCOC)c(OCCOCCOCCOC)cc1-4
InChIInChI=1S/C106H166N8O24/c1-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-83-75-85-86(76-84(83)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-2)100-107-99(85)108-101-87-77-93(133-69-63-127-57-51-121-45-39-115-3)95(135-71-65-129-59-53-123-47-41-117-5)79-89(87)103(110-101)112-105-91-81-97(137-73-67-131-61-55-125-49-43-119-7)98(138-74-68-132-62-56-126-50-44-120-8)82-92(91)106(114-105)113-104-90-80-96(136-72-66-130-60-54-124-48-42-118-6)94(78-88(90)102(109-100)111-104)134-70-64-128-58-52-122-46-40-116-4/h75-82H,9-74H2,1-8H3,(H2,107,108,109,110,111,112,113,114)
InChIKeyBPUCKRBEPGUVJY-UHFFFAOYSA-N
MW1936.53 g/mol
LogP19.27
Rot. Bonds90

About 6,7-dihexadecyl-15,16,24,25,33,34-hexakis[2-[2-(2-methoxyethoxy)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-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene

6,7-dihexadecyl-15,16,24,25,33,34-hexakis[2-[2-(2-methoxyethoxy)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-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene (PubChem CID 135848295) has the molecular formula C106H166N8O24 and a molecular weight of 1936.53 g/mol. Its IUPAC name is 6,7-dihexadecyl-15,16,24,25,33,34-hexakis[2-[2-(2-methoxyethoxy)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-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene.

Molecular Properties

Compound Name6,7-dihexadecyl-15,16,24,25,33,34-hexakis[2-[2-(2-methoxyethoxy)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-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene
PubChem CID135848295
Molecular FormulaC106H166N8O24
Molecular Weight1936.53 g/mol
Exact Mass1935.20
IUPAC Name6,7-dihexadecyl-15,16,24,25,33,34-hexakis[2-[2-(2-methoxyethoxy)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-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene
SMILESCCCCCCCCCCCCCCCCc1cc2c3nc4nc(nc5[nH]c(nc6nc(nc([nH]3)c2cc1CCCCCCCCCCCCCCCC)-c1cc(OCCOCCOCCOC)c(OCCOCCOCCOC)cc1-6)c1cc(OCCOCCOCCOC)c(OCCOCCOCCOC)cc51)-c1cc(OCCOCCOCCOC)c(OCCOCCOCCOC)cc1-4
InChIInChI=1S/C106H166N8O24/c1-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-83-75-85-86(76-84(83)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-2)100-107-99(85)108-101-87-77-93(133-69-63-127-57-51-121-45-39-115-3)95(135-71-65-129-59-53-123-47-41-117-5)79-89(87)103(110-101)112-105-91-81-97(137-73-67-131-61-55-125-49-43-119-7)98(138-74-68-132-62-56-126-50-44-120-8)82-92(91)106(114-105)113-104-90-80-96(136-72-66-130-60-54-124-48-42-118-6)94(78-88(90)102(109-100)111-104)134-70-64-128-58-52-122-46-40-116-4/h75-82H,9-74H2,1-8H3,(H2,107,108,109,110,111,112,113,114)
InChIKeyBPUCKRBEPGUVJY-UHFFFAOYSA-N
XLogP19.27
TPSA330.44 Ų
H-Bond Donors2
H-Bond Acceptors30
Rotatable Bonds90
Heavy Atoms138
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001936.53
LogP ≤ 519.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1030

Computed Properties (RDKit)

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

Analyze 6,7-dihexadecyl-15,16,24,25,33,34-hexakis[2-[2-(2-methoxyethoxy)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-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6,7-dihexadecyl-15,16,24,25,33,34-hexakis[2-[2-(2-methoxyethoxy)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-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene?
The IUPAC name of 6,7-dihexadecyl-15,16,24,25,33,34-hexakis[2-[2-(2-methoxyethoxy)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-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene (CID 135848295) is 6,7-dihexadecyl-15,16,24,25,33,34-hexakis[2-[2-(2-methoxyethoxy)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-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene.
What is the SMILES notation for 6,7-dihexadecyl-15,16,24,25,33,34-hexakis[2-[2-(2-methoxyethoxy)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-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene?
The canonical SMILES for 6,7-dihexadecyl-15,16,24,25,33,34-hexakis[2-[2-(2-methoxyethoxy)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-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene is CCCCCCCCCCCCCCCCc1cc2c3nc4nc(nc5[nH]c(nc6nc(nc([nH]3)c2cc1CCCCCCCCCCCCCCCC)-c1cc(OCCOCCOCCOC)c(OCCOCCOCCOC)cc1-6)c1cc(OCCOCCOCCOC)c(OCCOCCOCCOC)cc51)-c1cc(OCCOCCOCCOC)c(OCCOCCOCCOC)cc1-4.
What is the InChIKey of 6,7-dihexadecyl-15,16,24,25,33,34-hexakis[2-[2-(2-methoxyethoxy)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-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene?
The InChIKey is BPUCKRBEPGUVJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C106H166N8O24/c1-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-83-75-85-86(76-84(83)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-2)100-107-99(85)108-101-87-77-93(133-69-63-127-57-51-121-45-39-115-3)95(135-71-65-129-59-53-123-47-41-117-5)79-89(87)103(110-101)112-105-91-81-97(137-73-67-131-61-55-125-49-43-119-7)98(138-74-68-132-62-56-126-50-44-120-8)82-92(91)106(114-105)113-104-90-80-96(136-72-66-130-60-54-124-48-42-118-6)94(78-88(90)102(109-100)111-104)134-70-64-128-58-52-122-46-40-116-4/h75-82H,9-74H2,1-8H3,(H2,107,108,109,110,111,112,113,114).
What are the key properties of 6,7-dihexadecyl-15,16,24,25,33,34-hexakis[2-[2-(2-methoxyethoxy)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-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene?
6,7-dihexadecyl-15,16,24,25,33,34-hexakis[2-[2-(2-methoxyethoxy)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-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene has a molecular weight of 1936.53 g/mol, XLogP of 19.27, 90 rotatable bonds, 2 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dihexadecyl-15,16,24,25,33,34-hexakis[2-[2-(2-methoxyethoxy)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-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene is sourced from PubChem (CID 135848295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).