4,7,10,13,26,29,32,35-octaoxa-16,38-diaza-1,23-diazoniapentacyclo[36.6.1.116,23.017,22.039,44]hexatetraconta-1(45),17,19,21,23(46),39,41,43-octaene

C34H50N4O8+2 — CID 11412067

IUPAC4,7,10,13,26,29,32,35-octaoxa-16,38-diaza-1,23-diazoniapentacyclo[36.6.1.116,23.017,22.039,44]hexatetraconta-1(45),17,19,21,23(46),39,41,43-octaene
SMILESc1ccc2c(c1)n1c[n+]2CCOCCOCCOCCOCCn2c[n+](c3ccccc32)CCOCCOCCOCCOCC1
InChIInChI=1S/C34H50N4O8/c1-2-6-32-31(5-1)35-9-13-39-17-21-43-25-26-45-23-19-41-15-11-37-30-38(34-8-4-3-7-33(34)37)12-16-42-20-24-46-28-27-44-22-18-40-14-10-36(32)29-35/h1-8,29-30H,9-28H2/q+2
InChIKeyAIYQSRAMMUSBAI-UHFFFAOYSA-N
MW642.79 g/mol
LogP2.02
Rot. Bonds

About 4,7,10,13,26,29,32,35-octaoxa-16,38-diaza-1,23-diazoniapentacyclo[36.6.1.116,23.017,22.039,44]hexatetraconta-1(45),17,19,21,23(46),39,41,43-octaene

4,7,10,13,26,29,32,35-octaoxa-16,38-diaza-1,23-diazoniapentacyclo[36.6.1.116,23.017,22.039,44]hexatetraconta-1(45),17,19,21,23(46),39,41,43-octaene (PubChem CID 11412067) has the molecular formula C34H50N4O8+2 and a molecular weight of 642.79 g/mol. Its IUPAC name is 4,7,10,13,26,29,32,35-octaoxa-16,38-diaza-1,23-diazoniapentacyclo[36.6.1.116,23.017,22.039,44]hexatetraconta-1(45),17,19,21,23(46),39,41,43-octaene.

Molecular Properties

Compound Name4,7,10,13,26,29,32,35-octaoxa-16,38-diaza-1,23-diazoniapentacyclo[36.6.1.116,23.017,22.039,44]hexatetraconta-1(45),17,19,21,23(46),39,41,43-octaene
PubChem CID11412067
Molecular FormulaC34H50N4O8+2
Molecular Weight642.79 g/mol
Exact Mass642.36
IUPAC Name4,7,10,13,26,29,32,35-octaoxa-16,38-diaza-1,23-diazoniapentacyclo[36.6.1.116,23.017,22.039,44]hexatetraconta-1(45),17,19,21,23(46),39,41,43-octaene
SMILESc1ccc2c(c1)n1c[n+]2CCOCCOCCOCCOCCn2c[n+](c3ccccc32)CCOCCOCCOCCOCC1
InChIInChI=1S/C34H50N4O8/c1-2-6-32-31(5-1)35-9-13-39-17-21-43-25-26-45-23-19-41-15-11-37-30-38(34-8-4-3-7-33(34)37)12-16-42-20-24-46-28-27-44-22-18-40-14-10-36(32)29-35/h1-8,29-30H,9-28H2/q+2
InChIKeyAIYQSRAMMUSBAI-UHFFFAOYSA-N
XLogP2.02
TPSA91.46 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500642.79
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 4,7,10,13,26,29,32,35-octaoxa-16,38-diaza-1,23-diazoniapentacyclo[36.6.1.116,23.017,22.039,44]hexatetraconta-1(45),17,19,21,23(46),39,41,43-octaene with MolForge

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Related Compounds

19-oxa-16,22,31-triaza-1,9-diazoniahexacyclo[20.6.1.13,7.19,16.010,15.023,28]hentriaconta-1(29),3(31),4,6,9(30),10,12,14,23,25,27-undecaene dichloride
CID 10939788
4,15,28,39-tetraoxa-18,42-diaza-1,25-diazonianonacyclo[40.6.1.118,25.05,14.07,12.019,24.029,38.031,36.043,48]pentaconta-1(49),5,7,9,11,13,19,21,23,25(50),29,31,33,35,37,43,45,47-octadecaene
CID 11228494
31-methoxy-19-oxa-16,22-diaza-1,9-diazoniahexacyclo[20.6.1.13,7.19,16.010,15.023,28]hentriaconta-1(29),3(31),4,6,9(30),10,12,14,23,25,27-undecaene dibromide
CID 11028381
16-methyl-4,7,10-trioxa-13-aza-1-azoniabicyclo[11.2.1]hexadeca-1(16),14-diene
CID 101362797
4,25-dioxa-1,28,38,45-tetraza-35,48-diazoniadecacyclo[46.6.1.128,35.05,14.08,13.015,24.016,21.029,34.039,44.049,54]hexapentaconta-5(14),6,8,10,12,15(24),16,18,20,22,29,31,33,35(56),39,41,43,48(55),49,51,53-henicosaene-37,46-dione dichloride
CID 71494816
16,24,32,34-tetraza-1,9-diazoniaheptacyclo[22.6.1.13,7.19,16.118,22.010,15.025,30]tetratriaconta-1(31),3(34),4,6,9(33),10,12,14,18,20,22(32),25,27,29-tetradecaene dibromide
CID 11692917
4-[2-(3-phenylbenzimidazol-1-ium-1-yl)ethyl]morpholine
CID 139240236
17,20-dioxa-4,14,23-triazahexacyclo[21.6.1.17,14.02,6.08,13.024,29]hentriaconta-1(30),2(6),7(31),8,10,12,24,26,28-nonaene-3,5-dione
CID 10275064
morpholin-4-yl(triphenyl)phosphanium
CID 175307585
17-oxa-4,14,20-triazahexacyclo[18.6.1.17,14.02,6.08,13.021,26]octacosa-1(27),2(6),7(28),8,10,12,21,23,25-nonaene-3,5-dione
CID 10982189
2-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazin-4-ium
CID 102591883
1-morpholin-4-yl-1-phenylhydrazine
CID 69411325

Frequently Asked Questions

What is the IUPAC name of 4,7,10,13,26,29,32,35-octaoxa-16,38-diaza-1,23-diazoniapentacyclo[36.6.1.116,23.017,22.039,44]hexatetraconta-1(45),17,19,21,23(46),39,41,43-octaene?
The IUPAC name of 4,7,10,13,26,29,32,35-octaoxa-16,38-diaza-1,23-diazoniapentacyclo[36.6.1.116,23.017,22.039,44]hexatetraconta-1(45),17,19,21,23(46),39,41,43-octaene (CID 11412067) is 4,7,10,13,26,29,32,35-octaoxa-16,38-diaza-1,23-diazoniapentacyclo[36.6.1.116,23.017,22.039,44]hexatetraconta-1(45),17,19,21,23(46),39,41,43-octaene.
What is the SMILES notation for 4,7,10,13,26,29,32,35-octaoxa-16,38-diaza-1,23-diazoniapentacyclo[36.6.1.116,23.017,22.039,44]hexatetraconta-1(45),17,19,21,23(46),39,41,43-octaene?
The canonical SMILES for 4,7,10,13,26,29,32,35-octaoxa-16,38-diaza-1,23-diazoniapentacyclo[36.6.1.116,23.017,22.039,44]hexatetraconta-1(45),17,19,21,23(46),39,41,43-octaene is c1ccc2c(c1)n1c[n+]2CCOCCOCCOCCOCCn2c[n+](c3ccccc32)CCOCCOCCOCCOCC1.
What is the InChIKey of 4,7,10,13,26,29,32,35-octaoxa-16,38-diaza-1,23-diazoniapentacyclo[36.6.1.116,23.017,22.039,44]hexatetraconta-1(45),17,19,21,23(46),39,41,43-octaene?
The InChIKey is AIYQSRAMMUSBAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H50N4O8/c1-2-6-32-31(5-1)35-9-13-39-17-21-43-25-26-45-23-19-41-15-11-37-30-38(34-8-4-3-7-33(34)37)12-16-42-20-24-46-28-27-44-22-18-40-14-10-36(32)29-35/h1-8,29-30H,9-28H2/q+2.
What are the key properties of 4,7,10,13,26,29,32,35-octaoxa-16,38-diaza-1,23-diazoniapentacyclo[36.6.1.116,23.017,22.039,44]hexatetraconta-1(45),17,19,21,23(46),39,41,43-octaene?
4,7,10,13,26,29,32,35-octaoxa-16,38-diaza-1,23-diazoniapentacyclo[36.6.1.116,23.017,22.039,44]hexatetraconta-1(45),17,19,21,23(46),39,41,43-octaene has a molecular weight of 642.79 g/mol, XLogP of 2.02, 0 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7,10,13,26,29,32,35-octaoxa-16,38-diaza-1,23-diazoniapentacyclo[36.6.1.116,23.017,22.039,44]hexatetraconta-1(45),17,19,21,23(46),39,41,43-octaene is sourced from PubChem (CID 11412067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).