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]tetracontane-5,6,7-triamine

C32H59N11 — CID 173456620

IUPAC2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane-5,6,7-triamine
SMILESNC1CC2C3NC4NC(NC5NC(NC6NC(NC(N3)C2C(N)C1N)C1CCCCC61)C1CCCCC51)C1CCCCC41
InChIInChI=1S/C32H59N11/c33-21-13-20-22(24(35)23(21)34)32-42-30-19-12-6-5-11-18(19)28(40-30)38-26-15-8-2-1-7-14(15)25(36-26)37-27-16-9-3-4-10-17(16)29(39-27)41-31(20)43-32/h14-32,36-43H,1-13,33-35H2
InChIKeyCMDDAEOPEBRXIK-UHFFFAOYSA-N
MW597.90 g/mol
LogP-0.58
Rot. Bonds

About 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]tetracontane-5,6,7-triamine

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]tetracontane-5,6,7-triamine (PubChem CID 173456620) has the molecular formula C32H59N11 and a molecular weight of 597.90 g/mol. Its IUPAC name is 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]tetracontane-5,6,7-triamine.

Molecular Properties

Compound Name2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane-5,6,7-triamine
PubChem CID173456620
Molecular FormulaC32H59N11
Molecular Weight597.90 g/mol
Exact Mass597.50
IUPAC Name2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane-5,6,7-triamine
SMILESNC1CC2C3NC4NC(NC5NC(NC6NC(NC(N3)C2C(N)C1N)C1CCCCC61)C1CCCCC51)C1CCCCC41
InChIInChI=1S/C32H59N11/c33-21-13-20-22(24(35)23(21)34)32-42-30-19-12-6-5-11-18(19)28(40-30)38-26-15-8-2-1-7-14(15)25(36-26)37-27-16-9-3-4-10-17(16)29(39-27)41-31(20)43-32/h14-32,36-43H,1-13,33-35H2
InChIKeyCMDDAEOPEBRXIK-UHFFFAOYSA-N
XLogP-0.58
TPSA174.30 Ų
H-Bond Donors11
H-Bond Acceptors11
Rotatable Bonds
Heavy Atoms43
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500597.90
LogP ≤ 5-0.58
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1011

Analyze 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]tetracontane-5,6,7-triamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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]tetracontane;yttrium
CID 173092154
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]tetracontane;ytterbium
CID 173214705
magnesium;hydride;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]tetracontane
CID 172995749
indigane;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]tetracontane;hexadecahydrofluoride
CID 173400471
azane;copper;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]tetracontane
CID 173030124
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]tetracontane;vanadium;zirconium
CID 174287181
alumane;copper;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]tetracontane
CID 173156295
sodium;hydride;manganese;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]tetracontane
CID 175057039
aluminum;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]tetracontane;trihydroxide;hydrate
CID 173437892
chlorogermane;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]tetracontane
CID 173095698
copper;azanide;carbanide;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]tetracontane
CID 173397930
tetrasodium;copper;hydride;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]tetracontane
CID 173084028

Frequently Asked Questions

What is the IUPAC name of 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]tetracontane-5,6,7-triamine?
The IUPAC name of 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]tetracontane-5,6,7-triamine (CID 173456620) is 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]tetracontane-5,6,7-triamine.
What is the SMILES notation for 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]tetracontane-5,6,7-triamine?
The canonical SMILES for 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]tetracontane-5,6,7-triamine is NC1CC2C3NC4NC(NC5NC(NC6NC(NC(N3)C2C(N)C1N)C1CCCCC61)C1CCCCC51)C1CCCCC41.
What is the InChIKey of 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]tetracontane-5,6,7-triamine?
The InChIKey is CMDDAEOPEBRXIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H59N11/c33-21-13-20-22(24(35)23(21)34)32-42-30-19-12-6-5-11-18(19)28(40-30)38-26-15-8-2-1-7-14(15)25(36-26)37-27-16-9-3-4-10-17(16)29(39-27)41-31(20)43-32/h14-32,36-43H,1-13,33-35H2.
What are the key properties of 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]tetracontane-5,6,7-triamine?
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]tetracontane-5,6,7-triamine has a molecular weight of 597.90 g/mol, XLogP of -0.58, 0 rotatable bonds, 11 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 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]tetracontane-5,6,7-triamine is sourced from PubChem (CID 173456620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).