[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

C46H76N4O2+4 — CID 147089291

IUPAC[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
SMILESCC[N+](CC)(CC)CCCC(CCC[N+](CC)(CC)CC)c1ccc2c(c1)C=[N+]1CC(C)(C)[N+]3=Cc4cc(C(C)(C)C)cc(C(C)(C)C)c4OC13O2
InChIInChI=1S/C46H76N4O2/c1-15-49(16-2,17-3)27-21-23-35(24-22-28-50(18-4,19-5)20-6)36-25-26-41-37(29-36)32-47-34-45(13,14)48-33-38-30-39(43(7,8)9)31-40(44(10,11)12)42(38)52-46(47,48)51-41/h25-26,29-33,35H,15-24,27-28,34H2,1-14H3/q+4
InChIKeyHRZUYOHUYKMLAV-UHFFFAOYSA-N
MW717.14 g/mol
LogP9.43
Rot. Bonds15

About [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

[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 (PubChem CID 147089291) has the molecular formula C46H76N4O2+4 and a molecular weight of 717.14 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID147089291
Molecular FormulaC46H76N4O2+4
Molecular Weight717.14 g/mol
Exact Mass716.59
IUPAC Name[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
SMILESCC[N+](CC)(CC)CCCC(CCC[N+](CC)(CC)CC)c1ccc2c(c1)C=[N+]1CC(C)(C)[N+]3=Cc4cc(C(C)(C)C)cc(C(C)(C)C)c4OC13O2
InChIInChI=1S/C46H76N4O2/c1-15-49(16-2,17-3)27-21-23-35(24-22-28-50(18-4,19-5)20-6)36-25-26-41-37(29-36)32-47-34-45(13,14)48-33-38-30-39(43(7,8)9)31-40(44(10,11)12)42(38)52-46(47,48)51-41/h25-26,29-33,35H,15-24,27-28,34H2,1-14H3/q+4
InChIKeyHRZUYOHUYKMLAV-UHFFFAOYSA-N
XLogP9.43
TPSA24.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500717.14
LogP ≤ 59.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is CC[N+](CC)(CC)CCCC(CCC[N+](CC)(CC)CC)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 [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?
The InChIKey is HRZUYOHUYKMLAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H76N4O2/c1-15-49(16-2,17-3)27-21-23-35(24-22-28-50(18-4,19-5)20-6)36-25-26-41-37(29-36)32-47-34-45(13,14)48-33-38-30-39(43(7,8)9)31-40(44(10,11)12)42(38)52-46(47,48)51-41/h25-26,29-33,35H,15-24,27-28,34H2,1-14H3/q+4.
What are the key properties of [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?
[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 has a molecular weight of 717.14 g/mol, XLogP of 9.43, 15 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 147089291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).