tributyl-[2-[2-(17,19-ditert-butyl-12,12-dimethyl-2,21-dioxa-10,13-diazoniapentacyclo[11.8.0.01,10.03,8.015,20]henicosa-3(8),4,6,9,13,15(20),16,18-octaen-6-yl)-3-propoxyphenoxy]ethyl]azanium

C50H74N3O4+3 — CID 149464387

IUPACtributyl-[2-[2-(17,19-ditert-butyl-12,12-dimethyl-2,21-dioxa-10,13-diazoniapentacyclo[11.8.0.01,10.03,8.015,20]henicosa-3(8),4,6,9,13,15(20),16,18-octaen-6-yl)-3-propoxyphenoxy]ethyl]azanium
SMILESCCCC[N+](CCCC)(CCCC)CCOc1cccc(OCCC)c1-c1ccc2c(c1)C=[N+]1CC(C)(C)[N+]3=Cc4cc(C(C)(C)C)cc(C(C)(C)C)c4OC13O2
InChIInChI=1S/C50H74N3O4/c1-13-17-25-53(26-18-14-2,27-19-15-3)28-30-55-44-22-20-21-43(54-29-16-4)45(44)37-23-24-42-38(31-37)34-51-36-49(11,12)52-35-39-32-40(47(5,6)7)33-41(48(8,9)10)46(39)57-50(51,52)56-42/h20-24,31-35H,13-19,25-30,36H2,1-12H3/q+3
InChIKeyRPIGCOOCJJSMIN-UHFFFAOYSA-N
MW781.16 g/mol
LogP11.08
Rot. Bonds17

About tributyl-[2-[2-(17,19-ditert-butyl-12,12-dimethyl-2,21-dioxa-10,13-diazoniapentacyclo[11.8.0.01,10.03,8.015,20]henicosa-3(8),4,6,9,13,15(20),16,18-octaen-6-yl)-3-propoxyphenoxy]ethyl]azanium

tributyl-[2-[2-(17,19-ditert-butyl-12,12-dimethyl-2,21-dioxa-10,13-diazoniapentacyclo[11.8.0.01,10.03,8.015,20]henicosa-3(8),4,6,9,13,15(20),16,18-octaen-6-yl)-3-propoxyphenoxy]ethyl]azanium (PubChem CID 149464387) has the molecular formula C50H74N3O4+3 and a molecular weight of 781.16 g/mol. Its IUPAC name is tributyl-[2-[2-(17,19-ditert-butyl-12,12-dimethyl-2,21-dioxa-10,13-diazoniapentacyclo[11.8.0.01,10.03,8.015,20]henicosa-3(8),4,6,9,13,15(20),16,18-octaen-6-yl)-3-propoxyphenoxy]ethyl]azanium.

Molecular Properties

Compound Nametributyl-[2-[2-(17,19-ditert-butyl-12,12-dimethyl-2,21-dioxa-10,13-diazoniapentacyclo[11.8.0.01,10.03,8.015,20]henicosa-3(8),4,6,9,13,15(20),16,18-octaen-6-yl)-3-propoxyphenoxy]ethyl]azanium
PubChem CID149464387
Molecular FormulaC50H74N3O4+3
Molecular Weight781.16 g/mol
Exact Mass780.57
IUPAC Nametributyl-[2-[2-(17,19-ditert-butyl-12,12-dimethyl-2,21-dioxa-10,13-diazoniapentacyclo[11.8.0.01,10.03,8.015,20]henicosa-3(8),4,6,9,13,15(20),16,18-octaen-6-yl)-3-propoxyphenoxy]ethyl]azanium
SMILESCCCC[N+](CCCC)(CCCC)CCOc1cccc(OCCC)c1-c1ccc2c(c1)C=[N+]1CC(C)(C)[N+]3=Cc4cc(C(C)(C)C)cc(C(C)(C)C)c4OC13O2
InChIInChI=1S/C50H74N3O4/c1-13-17-25-53(26-18-14-2,27-19-15-3)28-30-55-44-22-20-21-43(54-29-16-4)45(44)37-23-24-42-38(31-37)34-51-36-49(11,12)52-35-39-32-40(47(5,6)7)33-41(48(8,9)10)46(39)57-50(51,52)56-42/h20-24,31-35H,13-19,25-30,36H2,1-12H3/q+3
InChIKeyRPIGCOOCJJSMIN-UHFFFAOYSA-N
XLogP11.08
TPSA42.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500781.16
LogP ≤ 511.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze tributyl-[2-[2-(17,19-ditert-butyl-12,12-dimethyl-2,21-dioxa-10,13-diazoniapentacyclo[11.8.0.01,10.03,8.015,20]henicosa-3(8),4,6,9,13,15(20),16,18-octaen-6-yl)-3-propoxyphenoxy]ethyl]azanium with MolForge

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Related Compounds

[4-(17,19-ditert-butyl-12,12-dimethyl-2,21-dioxa-10,13-diazoniapentacyclo[11.8.0.01,10.03,8.015,20]henicosa-3(8),4,6,9,13,15(20),16,18-octaen-6-yl)-7-(triethylazaniumyl)heptyl]-triethylazanium
CID 147089291
tributyl-[3-[3-butyl-2-(21,23-ditert-butyl-4,11,16-trimethyl-2,25-dioxa-10,17-diazoniahexacyclo[15.8.0.01,10.03,8.011,16.019,24]pentacosa-3(8),4,6,9,17,19(24),20,22-octaen-6-yl)phenyl]propyl]azanium
CID 148888749
N,N-dimethyl-1-[4-(4,17,19-tritert-butyl-11,11-dimethyl-2,21-dioxa-10,13-diazoniapentacyclo[11.8.0.01,10.03,8.015,20]henicosa-3(8),4,6,9,13,15(20),16,18-octaen-5-yl)butyl]pyridin-1-ium-4-amine
CID 157327217
tributyl-[4-[(11S,16S)-21,23-ditert-butyl-4,11,16-trimethyl-2,25-dioxa-10,17-diazoniahexacyclo[15.8.0.01,10.03,8.011,16.019,24]pentacosa-3(8),4,6,9,17,19(24),20,22-octaen-6-yl]-7-(tributylazaniumyl)heptyl]azanium
CID 147431643
triphenyl-[4-(4,12,12,19-tetramethyl-17-pentyl-2,21-dioxa-10,13-diazoniapentacyclo[11.8.0.01,10.03,8.015,20]henicosa-3(8),4,6,9,13,15(20),16,18-octaen-6-yl)butyl]arsanium
CID 147078688
tributyl-[6-[2-tert-butyl-5-[10,15,20-tris[4-tert-butyl-3-[6-(tributylazaniumyl)hexoxy]phenyl]-21,23-dihydroporphyrin-5-yl]phenoxy]hexyl]azanium
CID 136677878
4,6-ditert-butyl-23-methyl-21-(5-methylnonan-5-yl)-2,25-dioxa-10,17-diazoniahexacyclo[15.8.0.01,10.03,8.011,16.019,24]pentacosa-3(8),4,6,9,11,13,15,17,19(24),20,22-undecaene
CID 157090336
1-tert-butyl-2-heptoxybenzene
CID 64763672
1-ethoxy-3-hexoxy-2-phenylbenzene
CID 141138385
2,2-dimethyl-7-propoxy-3H-1-benzofuran
CID 54001928
1,4-dioctoxy-2,5-bis(2,4,4-trimethylpentan-2-yl)benzene
CID 71404525
2-(5-fluoro-2-octoxyphenyl)-2-methyloxirane
CID 86036899

Frequently Asked Questions

What is the IUPAC name of tributyl-[2-[2-(17,19-ditert-butyl-12,12-dimethyl-2,21-dioxa-10,13-diazoniapentacyclo[11.8.0.01,10.03,8.015,20]henicosa-3(8),4,6,9,13,15(20),16,18-octaen-6-yl)-3-propoxyphenoxy]ethyl]azanium?
The IUPAC name of tributyl-[2-[2-(17,19-ditert-butyl-12,12-dimethyl-2,21-dioxa-10,13-diazoniapentacyclo[11.8.0.01,10.03,8.015,20]henicosa-3(8),4,6,9,13,15(20),16,18-octaen-6-yl)-3-propoxyphenoxy]ethyl]azanium (CID 149464387) is tributyl-[2-[2-(17,19-ditert-butyl-12,12-dimethyl-2,21-dioxa-10,13-diazoniapentacyclo[11.8.0.01,10.03,8.015,20]henicosa-3(8),4,6,9,13,15(20),16,18-octaen-6-yl)-3-propoxyphenoxy]ethyl]azanium.
What is the SMILES notation for tributyl-[2-[2-(17,19-ditert-butyl-12,12-dimethyl-2,21-dioxa-10,13-diazoniapentacyclo[11.8.0.01,10.03,8.015,20]henicosa-3(8),4,6,9,13,15(20),16,18-octaen-6-yl)-3-propoxyphenoxy]ethyl]azanium?
The canonical SMILES for tributyl-[2-[2-(17,19-ditert-butyl-12,12-dimethyl-2,21-dioxa-10,13-diazoniapentacyclo[11.8.0.01,10.03,8.015,20]henicosa-3(8),4,6,9,13,15(20),16,18-octaen-6-yl)-3-propoxyphenoxy]ethyl]azanium is CCCC[N+](CCCC)(CCCC)CCOc1cccc(OCCC)c1-c1ccc2c(c1)C=[N+]1CC(C)(C)[N+]3=Cc4cc(C(C)(C)C)cc(C(C)(C)C)c4OC13O2.
What is the InChIKey of tributyl-[2-[2-(17,19-ditert-butyl-12,12-dimethyl-2,21-dioxa-10,13-diazoniapentacyclo[11.8.0.01,10.03,8.015,20]henicosa-3(8),4,6,9,13,15(20),16,18-octaen-6-yl)-3-propoxyphenoxy]ethyl]azanium?
The InChIKey is RPIGCOOCJJSMIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H74N3O4/c1-13-17-25-53(26-18-14-2,27-19-15-3)28-30-55-44-22-20-21-43(54-29-16-4)45(44)37-23-24-42-38(31-37)34-51-36-49(11,12)52-35-39-32-40(47(5,6)7)33-41(48(8,9)10)46(39)57-50(51,52)56-42/h20-24,31-35H,13-19,25-30,36H2,1-12H3/q+3.
What are the key properties of tributyl-[2-[2-(17,19-ditert-butyl-12,12-dimethyl-2,21-dioxa-10,13-diazoniapentacyclo[11.8.0.01,10.03,8.015,20]henicosa-3(8),4,6,9,13,15(20),16,18-octaen-6-yl)-3-propoxyphenoxy]ethyl]azanium?
tributyl-[2-[2-(17,19-ditert-butyl-12,12-dimethyl-2,21-dioxa-10,13-diazoniapentacyclo[11.8.0.01,10.03,8.015,20]henicosa-3(8),4,6,9,13,15(20),16,18-octaen-6-yl)-3-propoxyphenoxy]ethyl]azanium has a molecular weight of 781.16 g/mol, XLogP of 11.08, 17 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tributyl-[2-[2-(17,19-ditert-butyl-12,12-dimethyl-2,21-dioxa-10,13-diazoniapentacyclo[11.8.0.01,10.03,8.015,20]henicosa-3(8),4,6,9,13,15(20),16,18-octaen-6-yl)-3-propoxyphenoxy]ethyl]azanium is sourced from PubChem (CID 149464387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).