5,14,23,32-tetramethyl-5,14,23,32,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane

C36H64N8 — CID 175751018

IUPAC5,14,23,32-tetramethyl-5,14,23,32,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane
SMILESCN1CCCC2C3CC4NC(CC5NC(CC6NC(CC(N3)C21)C1CCCN(C)C61)C1CCCN(C)C51)C1CCCN(C)C41
InChIInChI=1S/C36H64N8/c1-41-13-5-9-21-25-18-30-35-23(11-7-15-43(35)3)27(39-30)20-32-36-24(12-8-16-44(36)4)28(40-32)19-31-34-22(10-6-14-42(34)2)26(38-31)17-29(37-25)33(21)41/h21-40H,5-20H2,1-4H3
InChIKeyYDAMMFVSASBNCJ-UHFFFAOYSA-N
MW608.96 g/mol
LogP1.76
Rot. Bonds

About 5,14,23,32-tetramethyl-5,14,23,32,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane

5,14,23,32-tetramethyl-5,14,23,32,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane (PubChem CID 175751018) has the molecular formula C36H64N8 and a molecular weight of 608.96 g/mol. Its IUPAC name is 5,14,23,32-tetramethyl-5,14,23,32,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane.

Molecular Properties

Compound Name5,14,23,32-tetramethyl-5,14,23,32,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane
PubChem CID175751018
Molecular FormulaC36H64N8
Molecular Weight608.96 g/mol
Exact Mass608.53
IUPAC Name5,14,23,32-tetramethyl-5,14,23,32,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane
SMILESCN1CCCC2C3CC4NC(CC5NC(CC6NC(CC(N3)C21)C1CCCN(C)C61)C1CCCN(C)C51)C1CCCN(C)C41
InChIInChI=1S/C36H64N8/c1-41-13-5-9-21-25-18-30-35-23(11-7-15-43(35)3)27(39-30)20-32-36-24(12-8-16-44(36)4)28(40-32)19-31-34-22(10-6-14-42(34)2)26(38-31)17-29(37-25)33(21)41/h21-40H,5-20H2,1-4H3
InChIKeyYDAMMFVSASBNCJ-UHFFFAOYSA-N
XLogP1.76
TPSA61.08 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500608.96
LogP ≤ 51.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 5,14,23,32-tetramethyl-5,14,23,32,37,38,39,40-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

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
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
2,2-dimethyl-1,4-di(propan-2-yl)piperazine;N,N-dimethyl-4-(2-methylpropyl)-1-propan-2-ylpyrrolidin-3-amine;1,4-di(propan-2-yl)piperazine;bis(N,1-di(propan-2-yl)piperidin-3-amine);N-methyl-4-(2-methylpropyl)-1-propan-2-ylpyrrolidin-3-amine;3-methyl-3-(2-methylpropyl)-1-propan-2-ylpyrrolidine;4-(2-methylpropyl)-1-propan-2-ylpyrrolidin-3-amine
CID 157250433
2-tert-butyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;2-tert-butyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine;3-tert-butyl-3,8-diazabicyclo[3.2.1]octane;7-tert-butyl-1,7-diazaspiro[4.4]nonane;ethane
CID 157444226
1,7-Dimethyl-1,4-diazonane;4-methyl-1,2,3,3a,5,6,7,7a-octahydropyrrolo[3,2-b]pyridine;7-methyl-7-azabicyclo[2.2.1]heptane;2-methyl-2-azabicyclo[2.2.2]octane
CID 158308854
1,4-Dimethylazonane;4-methyl-1,2,3,3a,5,6,7,7a-octahydropyrrolo[3,2-b]pyridine;7-methyl-7-azabicyclo[2.2.1]heptane;2-methyl-2-azabicyclo[2.2.2]octane
CID 158339532
1-Methyl-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[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 158962903
Methane;1-methyl-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[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 159711845
2-Methyl-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridine;4-methyl-1,2,3,3a,5,6,7,7a-octahydropyrrolo[3,2-b]pyridine;7-methyl-7-azabicyclo[2.2.1]heptane;2-methyl-2-azabicyclo[2.2.2]octane
CID 159789229
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 159933527
Methane;4-[[5-(piperidin-4-ylmethyl)-1-(pyrrolidin-1-ylmethyl)pyrrolidin-2-yl]methyl]piperidine;bis(4-(pyrrolidin-2-ylmethyl)piperidine)
CID 159933965

Frequently Asked Questions

What is the IUPAC name of 5,14,23,32-tetramethyl-5,14,23,32,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane?
The IUPAC name of 5,14,23,32-tetramethyl-5,14,23,32,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane (CID 175751018) is 5,14,23,32-tetramethyl-5,14,23,32,37,38,39,40-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 5,14,23,32-tetramethyl-5,14,23,32,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane?
The canonical SMILES for 5,14,23,32-tetramethyl-5,14,23,32,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane is CN1CCCC2C3CC4NC(CC5NC(CC6NC(CC(N3)C21)C1CCCN(C)C61)C1CCCN(C)C51)C1CCCN(C)C41.
What is the InChIKey of 5,14,23,32-tetramethyl-5,14,23,32,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane?
The InChIKey is YDAMMFVSASBNCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H64N8/c1-41-13-5-9-21-25-18-30-35-23(11-7-15-43(35)3)27(39-30)20-32-36-24(12-8-16-44(36)4)28(40-32)19-31-34-22(10-6-14-42(34)2)26(38-31)17-29(37-25)33(21)41/h21-40H,5-20H2,1-4H3.
What are the key properties of 5,14,23,32-tetramethyl-5,14,23,32,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane?
5,14,23,32-tetramethyl-5,14,23,32,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane has a molecular weight of 608.96 g/mol, XLogP of 1.76, 0 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5,14,23,32-tetramethyl-5,14,23,32,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane is sourced from PubChem (CID 175751018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).