3,5-ditert-butyl-N-[6-[3-methyl-1-[12-(2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12(17),13,15,28,30-hexaen-14-ylmethylamino)dodecyl]triazol-1-ium-4-yl]hexyl]aniline

C60H96N5O8+ — CID 132538316

IUPAC3,5-ditert-butyl-N-[6-[3-methyl-1-[12-(2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12(17),13,15,28,30-hexaen-14-ylmethylamino)dodecyl]triazol-1-ium-4-yl]hexyl]aniline
SMILESCn1n[n+](CCCCCCCCCCCCNCc2ccc3c(c2)OCCOCCOCCOc2ccccc2OCCOCCOCCO3)cc1CCCCCCNc1cc(C(C)(C)C)cc(C(C)(C)C)c1
InChIInChI=1S/C60H96N5O8/c1-59(2,3)51-45-52(60(4,5)6)47-53(46-51)62-30-22-16-14-18-24-54-49-65(63-64(54)7)31-23-17-13-11-9-8-10-12-15-21-29-61-48-50-27-28-57-58(44-50)73-43-39-69-35-34-67-37-41-71-56-26-20-19-25-55(56)70-40-36-66-32-33-68-38-42-72-57/h19-20,25-28,44-47,49,61-62H,8-18,21-24,29-43,48H2,1-7H3/q+1
InChIKeyFYHLYRLMGPDTTD-UHFFFAOYSA-N
MW1015.45 g/mol
LogP11.50
Rot. Bonds23

About 3,5-ditert-butyl-N-[6-[3-methyl-1-[12-(2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12(17),13,15,28,30-hexaen-14-ylmethylamino)dodecyl]triazol-1-ium-4-yl]hexyl]aniline

3,5-ditert-butyl-N-[6-[3-methyl-1-[12-(2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12(17),13,15,28,30-hexaen-14-ylmethylamino)dodecyl]triazol-1-ium-4-yl]hexyl]aniline (PubChem CID 132538316) has the molecular formula C60H96N5O8+ and a molecular weight of 1015.45 g/mol. Its IUPAC name is 3,5-ditert-butyl-N-[6-[3-methyl-1-[12-(2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12(17),13,15,28,30-hexaen-14-ylmethylamino)dodecyl]triazol-1-ium-4-yl]hexyl]aniline.

Molecular Properties

Compound Name3,5-ditert-butyl-N-[6-[3-methyl-1-[12-(2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12(17),13,15,28,30-hexaen-14-ylmethylamino)dodecyl]triazol-1-ium-4-yl]hexyl]aniline
PubChem CID132538316
Molecular FormulaC60H96N5O8+
Molecular Weight1015.45 g/mol
Exact Mass1014.73
IUPAC Name3,5-ditert-butyl-N-[6-[3-methyl-1-[12-(2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12(17),13,15,28,30-hexaen-14-ylmethylamino)dodecyl]triazol-1-ium-4-yl]hexyl]aniline
SMILESCn1n[n+](CCCCCCCCCCCCNCc2ccc3c(c2)OCCOCCOCCOc2ccccc2OCCOCCOCCO3)cc1CCCCCCNc1cc(C(C)(C)C)cc(C(C)(C)C)c1
InChIInChI=1S/C60H96N5O8/c1-59(2,3)51-45-52(60(4,5)6)47-53(46-51)62-30-22-16-14-18-24-54-49-65(63-64(54)7)31-23-17-13-11-9-8-10-12-15-21-29-61-48-50-27-28-57-58(44-50)73-43-39-69-35-34-67-37-41-71-56-26-20-19-25-55(56)70-40-36-66-32-33-68-38-42-72-57/h19-20,25-28,44-47,49,61-62H,8-18,21-24,29-43,48H2,1-7H3/q+1
InChIKeyFYHLYRLMGPDTTD-UHFFFAOYSA-N
XLogP11.50
TPSA119.60 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds23
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001015.45
LogP ≤ 511.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 3,5-ditert-butyl-N-[6-[3-methyl-1-[12-(2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12(17),13,15,28,30-hexaen-14-ylmethylamino)dodecyl]triazol-1-ium-4-yl]hexyl]aniline with MolForge

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Related Compounds

6-[3-methyl-1-[6-[[1-[(2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]pyridin-1-ium-4-carbonyl]amino]hexyl]triazol-1-ium-4-yl]hexyl-(2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12(17),13,15,28,30-hexaen-14-ylmethyl)azanium;6-[3-methyl-1-[6-[[1-[(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]pyridin-1-ium-4-carbonyl]amino]hexyl]triazol-1-ium-4-yl]hexyl-(2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12(17),13,15,28,30-hexaen-14-ylmethyl)azanium
CID 139251905
CID 102448884
CID 102448884
N'-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)butane-1,4-diamine
CID 60894893
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-(1-methylpyrazol-4-yl)ethanamine
CID 112730058
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-propan-2-yloxypropan-1-amine;hydrochloride
CID 17207031
11-tert-butyl-2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(26),9(14),10,12,22,24-hexaene;2,2-dimethylpropane
CID 43835335
N'-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2,2-dimethylbutane-1,4-diamine
CID 115204866
5-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)pentan-2-one
CID 115236441
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-(furan-2-yl)ethanamine
CID 43395343
14-octadecyl-2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-triene
CID 102066946
17-hexyl-2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-triene
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CID 65300712

Frequently Asked Questions

What is the IUPAC name of 3,5-ditert-butyl-N-[6-[3-methyl-1-[12-(2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12(17),13,15,28,30-hexaen-14-ylmethylamino)dodecyl]triazol-1-ium-4-yl]hexyl]aniline?
The IUPAC name of 3,5-ditert-butyl-N-[6-[3-methyl-1-[12-(2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12(17),13,15,28,30-hexaen-14-ylmethylamino)dodecyl]triazol-1-ium-4-yl]hexyl]aniline (CID 132538316) is 3,5-ditert-butyl-N-[6-[3-methyl-1-[12-(2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12(17),13,15,28,30-hexaen-14-ylmethylamino)dodecyl]triazol-1-ium-4-yl]hexyl]aniline.
What is the SMILES notation for 3,5-ditert-butyl-N-[6-[3-methyl-1-[12-(2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12(17),13,15,28,30-hexaen-14-ylmethylamino)dodecyl]triazol-1-ium-4-yl]hexyl]aniline?
The canonical SMILES for 3,5-ditert-butyl-N-[6-[3-methyl-1-[12-(2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12(17),13,15,28,30-hexaen-14-ylmethylamino)dodecyl]triazol-1-ium-4-yl]hexyl]aniline is Cn1n[n+](CCCCCCCCCCCCNCc2ccc3c(c2)OCCOCCOCCOc2ccccc2OCCOCCOCCO3)cc1CCCCCCNc1cc(C(C)(C)C)cc(C(C)(C)C)c1.
What is the InChIKey of 3,5-ditert-butyl-N-[6-[3-methyl-1-[12-(2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12(17),13,15,28,30-hexaen-14-ylmethylamino)dodecyl]triazol-1-ium-4-yl]hexyl]aniline?
The InChIKey is FYHLYRLMGPDTTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H96N5O8/c1-59(2,3)51-45-52(60(4,5)6)47-53(46-51)62-30-22-16-14-18-24-54-49-65(63-64(54)7)31-23-17-13-11-9-8-10-12-15-21-29-61-48-50-27-28-57-58(44-50)73-43-39-69-35-34-67-37-41-71-56-26-20-19-25-55(56)70-40-36-66-32-33-68-38-42-72-57/h19-20,25-28,44-47,49,61-62H,8-18,21-24,29-43,48H2,1-7H3/q+1.
What are the key properties of 3,5-ditert-butyl-N-[6-[3-methyl-1-[12-(2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12(17),13,15,28,30-hexaen-14-ylmethylamino)dodecyl]triazol-1-ium-4-yl]hexyl]aniline?
3,5-ditert-butyl-N-[6-[3-methyl-1-[12-(2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12(17),13,15,28,30-hexaen-14-ylmethylamino)dodecyl]triazol-1-ium-4-yl]hexyl]aniline has a molecular weight of 1015.45 g/mol, XLogP of 11.50, 23 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-ditert-butyl-N-[6-[3-methyl-1-[12-(2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12(17),13,15,28,30-hexaen-14-ylmethylamino)dodecyl]triazol-1-ium-4-yl]hexyl]aniline is sourced from PubChem (CID 132538316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).