6,15,24,33,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane

C32H56N8 — CID 91587273

IUPAC6,15,24,33,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane
SMILESC1CC2C3CC4NC(CC5NC(CC6NC(CC(N3)C2CN1)C1CCNCC61)C1CCNCC51)C1CCNCC41
InChIInChI=1S/C32H56N8/c1-5-33-13-21-17(1)25-9-30-22-14-34-6-2-18(22)27(38-30)11-32-24-16-36-8-4-20(24)28(40-32)12-31-23-15-35-7-3-19(23)26(39-31)10-29(21)37-25/h17-40H,1-16H2
InChIKeyZBPOREJPRYXJIQ-UHFFFAOYSA-N
MW552.86 g/mol
LogP-0.18
Rot. Bonds

About 6,15,24,33,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane

6,15,24,33,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane (PubChem CID 91587273) has the molecular formula C32H56N8 and a molecular weight of 552.86 g/mol. Its IUPAC name is 6,15,24,33,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane.

Molecular Properties

Compound Name6,15,24,33,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane
PubChem CID91587273
Molecular FormulaC32H56N8
Molecular Weight552.86 g/mol
Exact Mass552.46
IUPAC Name6,15,24,33,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane
SMILESC1CC2C3CC4NC(CC5NC(CC6NC(CC(N3)C2CN1)C1CCNCC61)C1CCNCC51)C1CCNCC41
InChIInChI=1S/C32H56N8/c1-5-33-13-21-17(1)25-9-30-22-14-34-6-2-18(22)27(38-30)11-32-24-16-36-8-4-20(24)28(40-32)12-31-23-15-35-7-3-19(23)26(39-31)10-29(21)37-25/h17-40H,1-16H2
InChIKeyZBPOREJPRYXJIQ-UHFFFAOYSA-N
XLogP-0.18
TPSA96.24 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.86
LogP ≤ 5-0.18
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

Analyze 6,15,24,33,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane with MolForge

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Related Compounds

2,5,11,14,20,23,29,35,37,38,39,40-Dodecazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane
CID 123355370
2,5,11,17,20,23,29,35,37,38,39,40-Dodecazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane
CID 123388519
2,6,11,15,20,24,29,34,37,38,39,40-Dodecazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane
CID 123538180
8-[3-[4-[3-(1,2,3,4,4a,4b,5,6,7,8,8a,9a-Dodecahydrocarbazol-9-yl)-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-9-yl]cyclohexyl]-5-(4,8,12-triazatricyclo[7.4.0.02,7]tridecan-8-yl)cyclohexyl]-4,8,12-triazatricyclo[7.4.0.02,7]tridecane
CID 140888942
Methane;4-[[5-(piperidin-4-ylmethyl)-1-(pyrrolidin-1-ylmethyl)pyrrolidin-2-yl]methyl]piperidine;bis(4-(pyrrolidin-2-ylmethyl)piperidine)
CID 159933965
Methane;4-methyl-1,2,3,3a,5,6,7,7a-octahydropyrrolo[3,2-b]pyridine;6-methyl-1,2,3,3a,4,5,7,7a-octahydropyrrolo[2,3-c]pyridine;7-methyl-7-azabicyclo[2.2.1]heptane;2-methyl-2-azabicyclo[2.2.2]octane
CID 160043439
7,16,25,34-Tetraethyl-2,5,11,14,20,23,29,32,38,40-decaza-37,39-diazonianonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane diiodide
CID 174084336
7,16,25,34-Tetraethyl-37-methyl-2,5,11,14,20,23,29,32,38,39,40-undecaza-37-azonianonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane
CID 174086771
2,6,11,15,20,24,29,33,37,38,39,40-Dodecazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane
CID 174086810
5,8,14,17,23,26,32,35,37,38,39,40-Dodecazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane
CID 174771235
Cobalt;5,8,14,17,23,26,32,35,37,38,39,40-dodecazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane
CID 175171862
Copper;5,8,14,17,23,26,32,35,37,38,39,40-dodecazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane
CID 176125920

Frequently Asked Questions

What is the IUPAC name of 6,15,24,33,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane?
The IUPAC name of 6,15,24,33,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane (CID 91587273) is 6,15,24,33,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane.
What is the SMILES notation for 6,15,24,33,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane?
The canonical SMILES for 6,15,24,33,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane is C1CC2C3CC4NC(CC5NC(CC6NC(CC(N3)C2CN1)C1CCNCC61)C1CCNCC51)C1CCNCC41.
What is the InChIKey of 6,15,24,33,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane?
The InChIKey is ZBPOREJPRYXJIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H56N8/c1-5-33-13-21-17(1)25-9-30-22-14-34-6-2-18(22)27(38-30)11-32-24-16-36-8-4-20(24)28(40-32)12-31-23-15-35-7-3-19(23)26(39-31)10-29(21)37-25/h17-40H,1-16H2.
What are the key properties of 6,15,24,33,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane?
6,15,24,33,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane has a molecular weight of 552.86 g/mol, XLogP of -0.18, 0 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6,15,24,33,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane is sourced from PubChem (CID 91587273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).