1-(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-yl)-N,N',N"-tri(propan-2-yl)methanetriamine

C42H79N11 — CID 54429731

IUPAC1-(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-yl)-N,N',N"-tri(propan-2-yl)methanetriamine
SMILESCC(C)NC(NC(C)C)(NC(C)C)C1CCCC2C3NC4NC(NC5NC(NC6NC(NC(N3)C21)C1CCCCC61)C1CCCCC51)C1CCCCC41
InChIInChI=1S/C42H79N11/c1-22(2)51-42(52-23(3)4,53-24(5)6)32-21-13-20-31-33(32)41-49-39-30-19-12-11-18-29(30)37(47-39)45-35-26-15-8-7-14-25(26)34(43-35)44-36-27-16-9-10-17-28(27)38(46-36)48-40(31)50-41/h22-41,43-53H,7-21H2,1-6H3
InChIKeyKLSCFBXTBJSEMY-UHFFFAOYSA-N
MW738.17 g/mol
LogP3.48
Rot. Bonds7

About 1-(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-yl)-N,N',N"-tri(propan-2-yl)methanetriamine

1-(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-yl)-N,N',N"-tri(propan-2-yl)methanetriamine (PubChem CID 54429731) has the molecular formula C42H79N11 and a molecular weight of 738.17 g/mol. Its IUPAC name is 1-(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-yl)-N,N',N"-tri(propan-2-yl)methanetriamine.

Molecular Properties

Compound Name1-(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-yl)-N,N',N"-tri(propan-2-yl)methanetriamine
PubChem CID54429731
Molecular FormulaC42H79N11
Molecular Weight738.17 g/mol
Exact Mass737.65
IUPAC Name1-(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-yl)-N,N',N"-tri(propan-2-yl)methanetriamine
SMILESCC(C)NC(NC(C)C)(NC(C)C)C1CCCC2C3NC4NC(NC5NC(NC6NC(NC(N3)C21)C1CCCCC61)C1CCCCC51)C1CCCCC41
InChIInChI=1S/C42H79N11/c1-22(2)51-42(52-23(3)4,53-24(5)6)32-21-13-20-31-33(32)41-49-39-30-19-12-11-18-29(30)37(47-39)45-35-26-15-8-7-14-25(26)34(43-35)44-36-27-16-9-10-17-28(27)38(46-36)48-40(31)50-41/h22-41,43-53H,7-21H2,1-6H3
InChIKeyKLSCFBXTBJSEMY-UHFFFAOYSA-N
XLogP3.48
TPSA132.33 Ų
H-Bond Donors11
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500738.17
LogP ≤ 53.48
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 1-(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-yl)-N,N',N"-tri(propan-2-yl)methanetriamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(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-yl)-N,N',N"-tri(propan-2-yl)methanetriamine?
The IUPAC name of 1-(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-yl)-N,N',N"-tri(propan-2-yl)methanetriamine (CID 54429731) is 1-(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-yl)-N,N',N"-tri(propan-2-yl)methanetriamine.
What is the SMILES notation for 1-(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-yl)-N,N',N"-tri(propan-2-yl)methanetriamine?
The canonical SMILES for 1-(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-yl)-N,N',N"-tri(propan-2-yl)methanetriamine is CC(C)NC(NC(C)C)(NC(C)C)C1CCCC2C3NC4NC(NC5NC(NC6NC(NC(N3)C21)C1CCCCC61)C1CCCCC51)C1CCCCC41.
What is the InChIKey of 1-(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-yl)-N,N',N"-tri(propan-2-yl)methanetriamine?
The InChIKey is KLSCFBXTBJSEMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H79N11/c1-22(2)51-42(52-23(3)4,53-24(5)6)32-21-13-20-31-33(32)41-49-39-30-19-12-11-18-29(30)37(47-39)45-35-26-15-8-7-14-25(26)34(43-35)44-36-27-16-9-10-17-28(27)38(46-36)48-40(31)50-41/h22-41,43-53H,7-21H2,1-6H3.
What are the key properties of 1-(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-yl)-N,N',N"-tri(propan-2-yl)methanetriamine?
1-(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-yl)-N,N',N"-tri(propan-2-yl)methanetriamine has a molecular weight of 738.17 g/mol, XLogP of 3.48, 7 rotatable bonds, 11 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(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-yl)-N,N',N"-tri(propan-2-yl)methanetriamine is sourced from PubChem (CID 54429731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).