trimethyl-[2-[[5,11,17,23-tetratert-butyl-26,27,28-tris[2-(trimethylazaniumyl)ethoxy]-25-pentacyclo[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-dodecaenyl]oxy]ethyl]azanium

C64H104N4O4+4 — CID 102271512

IUPACtrimethyl-[2-[[5,11,17,23-tetratert-butyl-26,27,28-tris[2-(trimethylazaniumyl)ethoxy]-25-pentacyclo[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-dodecaenyl]oxy]ethyl]azanium
SMILESCC(C)(C)c1cc2c(OCC[N+](C)(C)C)c(c1)Cc1cc(C(C)(C)C)cc(c1OCC[N+](C)(C)C)Cc1cc(C(C)(C)C)cc(c1OCC[N+](C)(C)C)Cc1cc(C(C)(C)C)cc(c1OCC[N+](C)(C)C)C2
InChIInChI=1S/C64H104N4O4/c1-61(2,3)53-37-45-33-47-39-54(62(4,5)6)41-49(58(47)70-30-26-66(16,17)18)35-51-43-56(64(10,11)12)44-52(60(51)72-32-28-68(22,23)24)36-50-42-55(63(7,8)9)40-48(59(50)71-31-27-67(19,20)21)34-46(38-53)57(45)69-29-25-65(13,14)15/h37-44H,25-36H2,1-24H3/q+4
InChIKeyZLHPTRJKNQARNR-UHFFFAOYSA-N
MW993.56 g/mol
LogP11.89
Rot. Bonds16

About trimethyl-[2-[[5,11,17,23-tetratert-butyl-26,27,28-tris[2-(trimethylazaniumyl)ethoxy]-25-pentacyclo[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-dodecaenyl]oxy]ethyl]azanium

trimethyl-[2-[[5,11,17,23-tetratert-butyl-26,27,28-tris[2-(trimethylazaniumyl)ethoxy]-25-pentacyclo[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-dodecaenyl]oxy]ethyl]azanium (PubChem CID 102271512) has the molecular formula C64H104N4O4+4 and a molecular weight of 993.56 g/mol. Its IUPAC name is trimethyl-[2-[[5,11,17,23-tetratert-butyl-26,27,28-tris[2-(trimethylazaniumyl)ethoxy]-25-pentacyclo[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-dodecaenyl]oxy]ethyl]azanium.

Molecular Properties

Compound Nametrimethyl-[2-[[5,11,17,23-tetratert-butyl-26,27,28-tris[2-(trimethylazaniumyl)ethoxy]-25-pentacyclo[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-dodecaenyl]oxy]ethyl]azanium
PubChem CID102271512
Molecular FormulaC64H104N4O4+4
Molecular Weight993.56 g/mol
Exact Mass992.80
IUPAC Nametrimethyl-[2-[[5,11,17,23-tetratert-butyl-26,27,28-tris[2-(trimethylazaniumyl)ethoxy]-25-pentacyclo[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-dodecaenyl]oxy]ethyl]azanium
SMILESCC(C)(C)c1cc2c(OCC[N+](C)(C)C)c(c1)Cc1cc(C(C)(C)C)cc(c1OCC[N+](C)(C)C)Cc1cc(C(C)(C)C)cc(c1OCC[N+](C)(C)C)Cc1cc(C(C)(C)C)cc(c1OCC[N+](C)(C)C)C2
InChIInChI=1S/C64H104N4O4/c1-61(2,3)53-37-45-33-47-39-54(62(4,5)6)41-49(58(47)70-30-26-66(16,17)18)35-51-43-56(64(10,11)12)44-52(60(51)72-32-28-68(22,23)24)36-50-42-55(63(7,8)9)40-48(59(50)71-31-27-67(19,20)21)34-46(38-53)57(45)69-29-25-65(13,14)15/h37-44H,25-36H2,1-24H3/q+4
InChIKeyZLHPTRJKNQARNR-UHFFFAOYSA-N
XLogP11.89
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500993.56
LogP ≤ 511.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze trimethyl-[2-[[5,11,17,23-tetratert-butyl-26,27,28-tris[2-(trimethylazaniumyl)ethoxy]-25-pentacyclo[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-dodecaenyl]oxy]ethyl]azanium with MolForge

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Frequently Asked Questions

What is the IUPAC name of trimethyl-[2-[[5,11,17,23-tetratert-butyl-26,27,28-tris[2-(trimethylazaniumyl)ethoxy]-25-pentacyclo[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-dodecaenyl]oxy]ethyl]azanium?
The IUPAC name of trimethyl-[2-[[5,11,17,23-tetratert-butyl-26,27,28-tris[2-(trimethylazaniumyl)ethoxy]-25-pentacyclo[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-dodecaenyl]oxy]ethyl]azanium (CID 102271512) is trimethyl-[2-[[5,11,17,23-tetratert-butyl-26,27,28-tris[2-(trimethylazaniumyl)ethoxy]-25-pentacyclo[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-dodecaenyl]oxy]ethyl]azanium.
What is the SMILES notation for trimethyl-[2-[[5,11,17,23-tetratert-butyl-26,27,28-tris[2-(trimethylazaniumyl)ethoxy]-25-pentacyclo[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-dodecaenyl]oxy]ethyl]azanium?
The canonical SMILES for trimethyl-[2-[[5,11,17,23-tetratert-butyl-26,27,28-tris[2-(trimethylazaniumyl)ethoxy]-25-pentacyclo[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-dodecaenyl]oxy]ethyl]azanium is CC(C)(C)c1cc2c(OCC[N+](C)(C)C)c(c1)Cc1cc(C(C)(C)C)cc(c1OCC[N+](C)(C)C)Cc1cc(C(C)(C)C)cc(c1OCC[N+](C)(C)C)Cc1cc(C(C)(C)C)cc(c1OCC[N+](C)(C)C)C2.
What is the InChIKey of trimethyl-[2-[[5,11,17,23-tetratert-butyl-26,27,28-tris[2-(trimethylazaniumyl)ethoxy]-25-pentacyclo[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-dodecaenyl]oxy]ethyl]azanium?
The InChIKey is ZLHPTRJKNQARNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H104N4O4/c1-61(2,3)53-37-45-33-47-39-54(62(4,5)6)41-49(58(47)70-30-26-66(16,17)18)35-51-43-56(64(10,11)12)44-52(60(51)72-32-28-68(22,23)24)36-50-42-55(63(7,8)9)40-48(59(50)71-31-27-67(19,20)21)34-46(38-53)57(45)69-29-25-65(13,14)15/h37-44H,25-36H2,1-24H3/q+4.
What are the key properties of trimethyl-[2-[[5,11,17,23-tetratert-butyl-26,27,28-tris[2-(trimethylazaniumyl)ethoxy]-25-pentacyclo[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-dodecaenyl]oxy]ethyl]azanium?
trimethyl-[2-[[5,11,17,23-tetratert-butyl-26,27,28-tris[2-(trimethylazaniumyl)ethoxy]-25-pentacyclo[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-dodecaenyl]oxy]ethyl]azanium has a molecular weight of 993.56 g/mol, XLogP of 11.89, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl-[2-[[5,11,17,23-tetratert-butyl-26,27,28-tris[2-(trimethylazaniumyl)ethoxy]-25-pentacyclo[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-dodecaenyl]oxy]ethyl]azanium is sourced from PubChem (CID 102271512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).