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

C63H108N4O2+4 — CID 147431643

IUPACtributyl-[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
SMILESCCCC[N+](CCCC)(CCCC)CCCC(CCC[N+](CCCC)(CCCC)CCCC)c1cc(C)c2c(c1)C=[N+]1C3(O2)Oc2c(cc(C(C)(C)C)cc2C(C)(C)C)C=[N+]3[C@@]2(C)CCCC[C@]12C
InChIInChI=1S/C63H108N4O2/c1-16-22-36-66(37-23-17-2,38-24-18-3)42-30-32-51(33-31-43-67(39-25-19-4,40-26-20-5)41-27-21-6)52-44-50(7)57-53(45-52)48-64-61(14)34-28-29-35-62(61,15)65-49-54-46-55(59(8,9)10)47-56(60(11,12)13)58(54)69-63(64,65)68-57/h44-49,51H,16-43H2,1-15H3/q+4/t61-,62-,63?/m0/s1
InChIKeyMCXUCISXWVWALV-WIWXTBCNSA-N
MW953.58 g/mol
LogP15.73
Rot. Bonds27

About 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

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 (PubChem CID 147431643) has the molecular formula C63H108N4O2+4 and a molecular weight of 953.58 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametributyl-[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
PubChem CID147431643
Molecular FormulaC63H108N4O2+4
Molecular Weight953.58 g/mol
Exact Mass952.85
IUPAC Nametributyl-[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
SMILESCCCC[N+](CCCC)(CCCC)CCCC(CCC[N+](CCCC)(CCCC)CCCC)c1cc(C)c2c(c1)C=[N+]1C3(O2)Oc2c(cc(C(C)(C)C)cc2C(C)(C)C)C=[N+]3[C@@]2(C)CCCC[C@]12C
InChIInChI=1S/C63H108N4O2/c1-16-22-36-66(37-23-17-2,38-24-18-3)42-30-32-51(33-31-43-67(39-25-19-4,40-26-20-5)41-27-21-6)52-44-50(7)57-53(45-52)48-64-61(14)34-28-29-35-62(61,15)65-49-54-46-55(59(8,9)10)47-56(60(11,12)13)58(54)69-63(64,65)68-57/h44-49,51H,16-43H2,1-15H3/q+4/t61-,62-,63?/m0/s1
InChIKeyMCXUCISXWVWALV-WIWXTBCNSA-N
XLogP15.73
TPSA24.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds27
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500953.58
LogP ≤ 515.73
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'}

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCC[N+](CCCC)(CCCC)CCCC(CCC[N+](CCCC)(CCCC)CCCC)c1cc(C)c2c(c1)C=[N+]1C3(O2)Oc2c(cc(C(C)(C)C)cc2C(C)(C)C)C=[N+]3[C@@]2(C)CCCC[C@]12C.
What is the InChIKey of 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?
The InChIKey is MCXUCISXWVWALV-WIWXTBCNSA-N. The full InChI is InChI=1S/C63H108N4O2/c1-16-22-36-66(37-23-17-2,38-24-18-3)42-30-32-51(33-31-43-67(39-25-19-4,40-26-20-5)41-27-21-6)52-44-50(7)57-53(45-52)48-64-61(14)34-28-29-35-62(61,15)65-49-54-46-55(59(8,9)10)47-56(60(11,12)13)58(54)69-63(64,65)68-57/h44-49,51H,16-43H2,1-15H3/q+4/t61-,62-,63?/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 953.58 g/mol, XLogP of 15.73, 27 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 147431643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).