3-(1,3-dioxoisoindol-2-yl)propyl-[3-[[1-hydroxy-2-[[5,11,17,23-tetratert-butyl-26,27,28-tris[2-[3-[3-(1,3-dioxoisoindol-2-yl)propyl-dimethylazaniumyl]propylimino]-2-hydroxyethoxy]-2,8,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaen-25-yl]oxy]ethylidene]amino]propyl]-dimethylazanium

C112H144N12O16S4+4 — CID 102334231

IUPAC3-(1,3-dioxoisoindol-2-yl)propyl-[3-[[1-hydroxy-2-[[5,11,17,23-tetratert-butyl-26,27,28-tris[2-[3-[3-(1,3-dioxoisoindol-2-yl)propyl-dimethylazaniumyl]propylimino]-2-hydroxyethoxy]-2,8,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaen-25-yl]oxy]ethylidene]amino]propyl]-dimethylazanium
SMILESCC(C)(C)c1cc2c(OC/C(O)=N/CCC[N+](C)(C)CCCN3C(=O)c4ccccc4C3=O)c(c1)Sc1cc(C(C)(C)C)cc(c1OC/C(O)=N\CCC[N+](C)(C)CCCN1C(=O)c3ccccc3C1=O)Sc1cc(C(C)(C)C)cc(c1OC/C(O)=N/CCC[N+](C)(C)CCCN1C(=O)c3ccccc3C1=O)Sc1cc(C(C)(C)C)cc(c1OC/C(O)=N\CCC[N+](C)(C)CCCN1C(=O)c3ccccc3C1=O)S2
InChIInChI=1S/C112H140N12O16S4/c1-109(2,3)73-61-85-97(137-69-93(125)113-45-29-53-121(13,14)57-33-49-117-101(129)77-37-21-22-38-78(77)102(117)130)86(62-73)142-88-64-75(111(7,8)9)66-90(99(88)139-71-95(127)115-47-31-55-123(17,18)59-35-51-119-105(133)81-41-25-26-42-82(81)106(119)134)144-92-68-76(112(10,11)12)67-91(100(92)140-72-96(128)116-48-32-56-124(19,20)60-36-52-120-107(135)83-43-27-28-44-84(83)108(120)136)143-89-65-74(110(4,5)6)63-87(141-85)98(89)138-70-94(126)114-46-30-54-122(15,16)58-34-50-118-103(131)79-39-23-24-40-80(79)104(118)132/h21-28,37-44,61-68H,29-36,45-60,69-72H2,1-20H3/p+4
InChIKeyYBGWWZMTWUPWKP-UHFFFAOYSA-R
MW2042.72 g/mol
LogP19.75
Rot. Bonds44

About 3-(1,3-dioxoisoindol-2-yl)propyl-[3-[[1-hydroxy-2-[[5,11,17,23-tetratert-butyl-26,27,28-tris[2-[3-[3-(1,3-dioxoisoindol-2-yl)propyl-dimethylazaniumyl]propylimino]-2-hydroxyethoxy]-2,8,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaen-25-yl]oxy]ethylidene]amino]propyl]-dimethylazanium

3-(1,3-dioxoisoindol-2-yl)propyl-[3-[[1-hydroxy-2-[[5,11,17,23-tetratert-butyl-26,27,28-tris[2-[3-[3-(1,3-dioxoisoindol-2-yl)propyl-dimethylazaniumyl]propylimino]-2-hydroxyethoxy]-2,8,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaen-25-yl]oxy]ethylidene]amino]propyl]-dimethylazanium (PubChem CID 102334231) has the molecular formula C112H144N12O16S4+4 and a molecular weight of 2042.72 g/mol. Its IUPAC name is 3-(1,3-dioxoisoindol-2-yl)propyl-[3-[[1-hydroxy-2-[[5,11,17,23-tetratert-butyl-26,27,28-tris[2-[3-[3-(1,3-dioxoisoindol-2-yl)propyl-dimethylazaniumyl]propylimino]-2-hydroxyethoxy]-2,8,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaen-25-yl]oxy]ethylidene]amino]propyl]-dimethylazanium.

Molecular Properties

Compound Name3-(1,3-dioxoisoindol-2-yl)propyl-[3-[[1-hydroxy-2-[[5,11,17,23-tetratert-butyl-26,27,28-tris[2-[3-[3-(1,3-dioxoisoindol-2-yl)propyl-dimethylazaniumyl]propylimino]-2-hydroxyethoxy]-2,8,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaen-25-yl]oxy]ethylidene]amino]propyl]-dimethylazanium
PubChem CID102334231
Molecular FormulaC112H144N12O16S4+4
Molecular Weight2042.72 g/mol
Exact Mass2040.97
IUPAC Name3-(1,3-dioxoisoindol-2-yl)propyl-[3-[[1-hydroxy-2-[[5,11,17,23-tetratert-butyl-26,27,28-tris[2-[3-[3-(1,3-dioxoisoindol-2-yl)propyl-dimethylazaniumyl]propylimino]-2-hydroxyethoxy]-2,8,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaen-25-yl]oxy]ethylidene]amino]propyl]-dimethylazanium
SMILESCC(C)(C)c1cc2c(OC/C(O)=N/CCC[N+](C)(C)CCCN3C(=O)c4ccccc4C3=O)c(c1)Sc1cc(C(C)(C)C)cc(c1OC/C(O)=N\CCC[N+](C)(C)CCCN1C(=O)c3ccccc3C1=O)Sc1cc(C(C)(C)C)cc(c1OC/C(O)=N/CCC[N+](C)(C)CCCN1C(=O)c3ccccc3C1=O)Sc1cc(C(C)(C)C)cc(c1OC/C(O)=N\CCC[N+](C)(C)CCCN1C(=O)c3ccccc3C1=O)S2
InChIInChI=1S/C112H140N12O16S4/c1-109(2,3)73-61-85-97(137-69-93(125)113-45-29-53-121(13,14)57-33-49-117-101(129)77-37-21-22-38-78(77)102(117)130)86(62-73)142-88-64-75(111(7,8)9)66-90(99(88)139-71-95(127)115-47-31-55-123(17,18)59-35-51-119-105(133)81-41-25-26-42-82(81)106(119)134)144-92-68-76(112(10,11)12)67-91(100(92)140-72-96(128)116-48-32-56-124(19,20)60-36-52-120-107(135)83-43-27-28-44-84(83)108(120)136)143-89-65-74(110(4,5)6)63-87(141-85)98(89)138-70-94(126)114-46-30-54-122(15,16)58-34-50-118-103(131)79-39-23-24-40-80(79)104(118)132/h21-28,37-44,61-68H,29-36,45-60,69-72H2,1-20H3/p+4
InChIKeyYBGWWZMTWUPWKP-UHFFFAOYSA-R
XLogP19.75
TPSA316.80 Ų
H-Bond Donors4
H-Bond Acceptors20
Rotatable Bonds44
Heavy Atoms144
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002042.72
LogP ≤ 519.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(1,3-dioxoisoindol-2-yl)propyl-[3-[[1-hydroxy-2-[[5,11,17,23-tetratert-butyl-26,27,28-tris[2-[3-[3-(1,3-dioxoisoindol-2-yl)propyl-dimethylazaniumyl]propylimino]-2-hydroxyethoxy]-2,8,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaen-25-yl]oxy]ethylidene]amino]propyl]-dimethylazanium?
The IUPAC name of 3-(1,3-dioxoisoindol-2-yl)propyl-[3-[[1-hydroxy-2-[[5,11,17,23-tetratert-butyl-26,27,28-tris[2-[3-[3-(1,3-dioxoisoindol-2-yl)propyl-dimethylazaniumyl]propylimino]-2-hydroxyethoxy]-2,8,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaen-25-yl]oxy]ethylidene]amino]propyl]-dimethylazanium (CID 102334231) is 3-(1,3-dioxoisoindol-2-yl)propyl-[3-[[1-hydroxy-2-[[5,11,17,23-tetratert-butyl-26,27,28-tris[2-[3-[3-(1,3-dioxoisoindol-2-yl)propyl-dimethylazaniumyl]propylimino]-2-hydroxyethoxy]-2,8,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaen-25-yl]oxy]ethylidene]amino]propyl]-dimethylazanium.
What is the SMILES notation for 3-(1,3-dioxoisoindol-2-yl)propyl-[3-[[1-hydroxy-2-[[5,11,17,23-tetratert-butyl-26,27,28-tris[2-[3-[3-(1,3-dioxoisoindol-2-yl)propyl-dimethylazaniumyl]propylimino]-2-hydroxyethoxy]-2,8,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaen-25-yl]oxy]ethylidene]amino]propyl]-dimethylazanium?
The canonical SMILES for 3-(1,3-dioxoisoindol-2-yl)propyl-[3-[[1-hydroxy-2-[[5,11,17,23-tetratert-butyl-26,27,28-tris[2-[3-[3-(1,3-dioxoisoindol-2-yl)propyl-dimethylazaniumyl]propylimino]-2-hydroxyethoxy]-2,8,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaen-25-yl]oxy]ethylidene]amino]propyl]-dimethylazanium is CC(C)(C)c1cc2c(OC/C(O)=N/CCC[N+](C)(C)CCCN3C(=O)c4ccccc4C3=O)c(c1)Sc1cc(C(C)(C)C)cc(c1OC/C(O)=N\CCC[N+](C)(C)CCCN1C(=O)c3ccccc3C1=O)Sc1cc(C(C)(C)C)cc(c1OC/C(O)=N/CCC[N+](C)(C)CCCN1C(=O)c3ccccc3C1=O)Sc1cc(C(C)(C)C)cc(c1OC/C(O)=N\CCC[N+](C)(C)CCCN1C(=O)c3ccccc3C1=O)S2.
What is the InChIKey of 3-(1,3-dioxoisoindol-2-yl)propyl-[3-[[1-hydroxy-2-[[5,11,17,23-tetratert-butyl-26,27,28-tris[2-[3-[3-(1,3-dioxoisoindol-2-yl)propyl-dimethylazaniumyl]propylimino]-2-hydroxyethoxy]-2,8,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaen-25-yl]oxy]ethylidene]amino]propyl]-dimethylazanium?
The InChIKey is YBGWWZMTWUPWKP-UHFFFAOYSA-R. The full InChI is InChI=1S/C112H140N12O16S4/c1-109(2,3)73-61-85-97(137-69-93(125)113-45-29-53-121(13,14)57-33-49-117-101(129)77-37-21-22-38-78(77)102(117)130)86(62-73)142-88-64-75(111(7,8)9)66-90(99(88)139-71-95(127)115-47-31-55-123(17,18)59-35-51-119-105(133)81-41-25-26-42-82(81)106(119)134)144-92-68-76(112(10,11)12)67-91(100(92)140-72-96(128)116-48-32-56-124(19,20)60-36-52-120-107(135)83-43-27-28-44-84(83)108(120)136)143-89-65-74(110(4,5)6)63-87(141-85)98(89)138-70-94(126)114-46-30-54-122(15,16)58-34-50-118-103(131)79-39-23-24-40-80(79)104(118)132/h21-28,37-44,61-68H,29-36,45-60,69-72H2,1-20H3/p+4.
What are the key properties of 3-(1,3-dioxoisoindol-2-yl)propyl-[3-[[1-hydroxy-2-[[5,11,17,23-tetratert-butyl-26,27,28-tris[2-[3-[3-(1,3-dioxoisoindol-2-yl)propyl-dimethylazaniumyl]propylimino]-2-hydroxyethoxy]-2,8,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaen-25-yl]oxy]ethylidene]amino]propyl]-dimethylazanium?
3-(1,3-dioxoisoindol-2-yl)propyl-[3-[[1-hydroxy-2-[[5,11,17,23-tetratert-butyl-26,27,28-tris[2-[3-[3-(1,3-dioxoisoindol-2-yl)propyl-dimethylazaniumyl]propylimino]-2-hydroxyethoxy]-2,8,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaen-25-yl]oxy]ethylidene]amino]propyl]-dimethylazanium has a molecular weight of 2042.72 g/mol, XLogP of 19.75, 44 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-dioxoisoindol-2-yl)propyl-[3-[[1-hydroxy-2-[[5,11,17,23-tetratert-butyl-26,27,28-tris[2-[3-[3-(1,3-dioxoisoindol-2-yl)propyl-dimethylazaniumyl]propylimino]-2-hydroxyethoxy]-2,8,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaen-25-yl]oxy]ethylidene]amino]propyl]-dimethylazanium is sourced from PubChem (CID 102334231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).