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

C28H52N12 — CID 174086810

IUPAC2,6,11,15,20,24,29,33,37,38,39,40-dodecazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane
SMILESC1CC2C3NC(NC4NC(NC5NC(NC6NC(N3)C3CNCCC63)C3CNCCC53)C3CNCCC43)C2CN1
InChIInChI=1S/C28H52N12/c1-5-29-9-17-13(1)21-33-25(17)38-22-15-3-7-31-11-19(15)27(35-22)40-24-16-4-8-32-12-20(16)28(36-24)39-23-14-2-6-30-10-18(14)26(34-23)37-21/h13-40H,1-12H2
InChIKeyNXPIJOQTCQHIJB-UHFFFAOYSA-N
MW556.81 g/mol
LogP-3.72
Rot. Bonds

About 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

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 (PubChem CID 174086810) has the molecular formula C28H52N12 and a molecular weight of 556.81 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2,6,11,15,20,24,29,33,37,38,39,40-dodecazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane
PubChem CID174086810
Molecular FormulaC28H52N12
Molecular Weight556.81 g/mol
Exact Mass556.44
IUPAC Name2,6,11,15,20,24,29,33,37,38,39,40-dodecazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane
SMILESC1CC2C3NC(NC4NC(NC5NC(NC6NC(N3)C3CNCCC63)C3CNCCC53)C3CNCCC43)C2CN1
InChIInChI=1S/C28H52N12/c1-5-29-9-17-13(1)21-33-25(17)38-22-15-3-7-31-11-19(15)27(35-22)40-24-16-4-8-32-12-20(16)28(36-24)39-23-14-2-6-30-10-18(14)26(34-23)37-21/h13-40H,1-12H2
InChIKeyNXPIJOQTCQHIJB-UHFFFAOYSA-N
XLogP-3.72
TPSA144.36 Ų
H-Bond Donors12
H-Bond Acceptors12
Rotatable Bonds
Heavy Atoms40
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500556.81
LogP ≤ 5-3.72
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1012

Analyze 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 with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C1CC2C3NC(NC4NC(NC5NC(NC6NC(N3)C3CNCCC63)C3CNCCC53)C3CNCCC43)C2CN1.
What is the InChIKey of 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?
The InChIKey is NXPIJOQTCQHIJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H52N12/c1-5-29-9-17-13(1)21-33-25(17)38-22-15-3-7-31-11-19(15)27(35-22)40-24-16-4-8-32-12-20(16)28(36-24)39-23-14-2-6-30-10-18(14)26(34-23)37-21/h13-40H,1-12H2.
What are the key properties of 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?
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 has a molecular weight of 556.81 g/mol, XLogP of -3.72, 0 rotatable bonds, 12 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 174086810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).