N-(2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontan-5-ylmethyl)propan-2-amine

C36H65N9 — CID 173407444

IUPACN-(2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontan-5-ylmethyl)propan-2-amine
SMILESCC(C)NCC1CCCC2C3NC4NC(NC5NC(NC6NC(NC(N3)C12)C1CCCCC61)C1CCCCC51)C1CCCCC41
InChIInChI=1S/C36H65N9/c1-19(2)37-18-20-10-9-17-27-28(20)36-44-34-26-16-8-7-15-25(26)32(42-34)40-30-22-12-4-3-11-21(22)29(38-30)39-31-23-13-5-6-14-24(23)33(41-31)43-35(27)45-36/h19-45H,3-18H2,1-2H3
InChIKeySTLLJAAQZHEASJ-UHFFFAOYSA-N
MW623.98 g/mol
LogP2.83
Rot. Bonds3

About N-(2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontan-5-ylmethyl)propan-2-amine

N-(2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontan-5-ylmethyl)propan-2-amine (PubChem CID 173407444) has the molecular formula C36H65N9 and a molecular weight of 623.98 g/mol. Its IUPAC name is N-(2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontan-5-ylmethyl)propan-2-amine.

Molecular Properties

Compound NameN-(2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontan-5-ylmethyl)propan-2-amine
PubChem CID173407444
Molecular FormulaC36H65N9
Molecular Weight623.98 g/mol
Exact Mass623.54
IUPAC NameN-(2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontan-5-ylmethyl)propan-2-amine
SMILESCC(C)NCC1CCCC2C3NC4NC(NC5NC(NC6NC(NC(N3)C12)C1CCCCC61)C1CCCCC51)C1CCCCC41
InChIInChI=1S/C36H65N9/c1-19(2)37-18-20-10-9-17-27-28(20)36-44-34-26-16-8-7-15-25(26)32(42-34)40-30-22-12-4-3-11-21(22)29(38-30)39-31-23-13-5-6-14-24(23)33(41-31)43-35(27)45-36/h19-45H,3-18H2,1-2H3
InChIKeySTLLJAAQZHEASJ-UHFFFAOYSA-N
XLogP2.83
TPSA108.27 Ų
H-Bond Donors9
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.98
LogP ≤ 52.83
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 109

Analyze N-(2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontan-5-ylmethyl)propan-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontan-5-ylmethyl)propan-2-amine?
The IUPAC name of N-(2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontan-5-ylmethyl)propan-2-amine (CID 173407444) is N-(2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontan-5-ylmethyl)propan-2-amine.
What is the SMILES notation for N-(2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontan-5-ylmethyl)propan-2-amine?
The canonical SMILES for N-(2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontan-5-ylmethyl)propan-2-amine is CC(C)NCC1CCCC2C3NC4NC(NC5NC(NC6NC(NC(N3)C12)C1CCCCC61)C1CCCCC51)C1CCCCC41.
What is the InChIKey of N-(2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontan-5-ylmethyl)propan-2-amine?
The InChIKey is STLLJAAQZHEASJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H65N9/c1-19(2)37-18-20-10-9-17-27-28(20)36-44-34-26-16-8-7-15-25(26)32(42-34)40-30-22-12-4-3-11-21(22)29(38-30)39-31-23-13-5-6-14-24(23)33(41-31)43-35(27)45-36/h19-45H,3-18H2,1-2H3.
What are the key properties of N-(2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontan-5-ylmethyl)propan-2-amine?
N-(2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontan-5-ylmethyl)propan-2-amine has a molecular weight of 623.98 g/mol, XLogP of 2.83, 3 rotatable bonds, 9 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontan-5-ylmethyl)propan-2-amine is sourced from PubChem (CID 173407444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).