13,13-dibutyl-1,5,10,15,17-pentazapentacyclo[10.7.1.02,7.08,20.014,19]icosane

C23H43N5 — CID 123404956

IUPAC13,13-dibutyl-1,5,10,15,17-pentazapentacyclo[10.7.1.02,7.08,20.014,19]icosane
SMILESCCCCC1(CCCC)C2CNCC3C4CNCCC4N(C4CNCNC41)C32
InChIInChI=1S/C23H43N5/c1-3-5-8-23(9-6-4-2)18-13-25-12-17-16-11-24-10-7-19(16)28(21(17)18)20-14-26-15-27-22(20)23/h16-22,24-27H,3-15H2,1-2H3
InChIKeyUFOACHNSJNBXPB-UHFFFAOYSA-N
MW389.63 g/mol
LogP1.75
Rot. Bonds6

About 13,13-dibutyl-1,5,10,15,17-pentazapentacyclo[10.7.1.02,7.08,20.014,19]icosane

13,13-dibutyl-1,5,10,15,17-pentazapentacyclo[10.7.1.02,7.08,20.014,19]icosane (PubChem CID 123404956) has the molecular formula C23H43N5 and a molecular weight of 389.63 g/mol. Its IUPAC name is 13,13-dibutyl-1,5,10,15,17-pentazapentacyclo[10.7.1.02,7.08,20.014,19]icosane.

Molecular Properties

Compound Name13,13-dibutyl-1,5,10,15,17-pentazapentacyclo[10.7.1.02,7.08,20.014,19]icosane
PubChem CID123404956
Molecular FormulaC23H43N5
Molecular Weight389.63 g/mol
Exact Mass389.35
IUPAC Name13,13-dibutyl-1,5,10,15,17-pentazapentacyclo[10.7.1.02,7.08,20.014,19]icosane
SMILESCCCCC1(CCCC)C2CNCC3C4CNCCC4N(C4CNCNC41)C32
InChIInChI=1S/C23H43N5/c1-3-5-8-23(9-6-4-2)18-13-25-12-17-16-11-24-10-7-19(16)28(21(17)18)20-14-26-15-27-22(20)23/h16-22,24-27H,3-15H2,1-2H3
InChIKeyUFOACHNSJNBXPB-UHFFFAOYSA-N
XLogP1.75
TPSA51.36 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.63
LogP ≤ 51.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 13,13-dibutyl-1,5,10,15,17-pentazapentacyclo[10.7.1.02,7.08,20.014,19]icosane?
The IUPAC name of 13,13-dibutyl-1,5,10,15,17-pentazapentacyclo[10.7.1.02,7.08,20.014,19]icosane (CID 123404956) is 13,13-dibutyl-1,5,10,15,17-pentazapentacyclo[10.7.1.02,7.08,20.014,19]icosane.
What is the SMILES notation for 13,13-dibutyl-1,5,10,15,17-pentazapentacyclo[10.7.1.02,7.08,20.014,19]icosane?
The canonical SMILES for 13,13-dibutyl-1,5,10,15,17-pentazapentacyclo[10.7.1.02,7.08,20.014,19]icosane is CCCCC1(CCCC)C2CNCC3C4CNCCC4N(C4CNCNC41)C32.
What is the InChIKey of 13,13-dibutyl-1,5,10,15,17-pentazapentacyclo[10.7.1.02,7.08,20.014,19]icosane?
The InChIKey is UFOACHNSJNBXPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H43N5/c1-3-5-8-23(9-6-4-2)18-13-25-12-17-16-11-24-10-7-19(16)28(21(17)18)20-14-26-15-27-22(20)23/h16-22,24-27H,3-15H2,1-2H3.
What are the key properties of 13,13-dibutyl-1,5,10,15,17-pentazapentacyclo[10.7.1.02,7.08,20.014,19]icosane?
13,13-dibutyl-1,5,10,15,17-pentazapentacyclo[10.7.1.02,7.08,20.014,19]icosane has a molecular weight of 389.63 g/mol, XLogP of 1.75, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 13,13-dibutyl-1,5,10,15,17-pentazapentacyclo[10.7.1.02,7.08,20.014,19]icosane is sourced from PubChem (CID 123404956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).