13,13-dimethyl-1,6,9,16-tetrazapentacyclo[10.7.1.02,7.08,20.014,19]icosane

C18H32N4 — CID 123429941

IUPAC13,13-dimethyl-1,6,9,16-tetrazapentacyclo[10.7.1.02,7.08,20.014,19]icosane
SMILESCC1(C)C2CNCCC2N2C3CCCNC3C3NCCC1C32
InChIInChI=1S/C18H32N4/c1-18(2)11-5-9-21-16-15-14(4-3-7-20-15)22(17(11)16)13-6-8-19-10-12(13)18/h11-17,19-21H,3-10H2,1-2H3
InChIKeyNLJCESNHWXMGMB-UHFFFAOYSA-N
MW304.48 g/mol
LogP0.79
Rot. Bonds

About 13,13-dimethyl-1,6,9,16-tetrazapentacyclo[10.7.1.02,7.08,20.014,19]icosane

13,13-dimethyl-1,6,9,16-tetrazapentacyclo[10.7.1.02,7.08,20.014,19]icosane (PubChem CID 123429941) has the molecular formula C18H32N4 and a molecular weight of 304.48 g/mol. Its IUPAC name is 13,13-dimethyl-1,6,9,16-tetrazapentacyclo[10.7.1.02,7.08,20.014,19]icosane.

Molecular Properties

Compound Name13,13-dimethyl-1,6,9,16-tetrazapentacyclo[10.7.1.02,7.08,20.014,19]icosane
PubChem CID123429941
Molecular FormulaC18H32N4
Molecular Weight304.48 g/mol
Exact Mass304.26
IUPAC Name13,13-dimethyl-1,6,9,16-tetrazapentacyclo[10.7.1.02,7.08,20.014,19]icosane
SMILESCC1(C)C2CNCCC2N2C3CCCNC3C3NCCC1C32
InChIInChI=1S/C18H32N4/c1-18(2)11-5-9-21-16-15-14(4-3-7-20-15)22(17(11)16)13-6-8-19-10-12(13)18/h11-17,19-21H,3-10H2,1-2H3
InChIKeyNLJCESNHWXMGMB-UHFFFAOYSA-N
XLogP0.79
TPSA39.33 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.48
LogP ≤ 50.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 13,13-dimethyl-1,6,9,16-tetrazapentacyclo[10.7.1.02,7.08,20.014,19]icosane?
The IUPAC name of 13,13-dimethyl-1,6,9,16-tetrazapentacyclo[10.7.1.02,7.08,20.014,19]icosane (CID 123429941) is 13,13-dimethyl-1,6,9,16-tetrazapentacyclo[10.7.1.02,7.08,20.014,19]icosane.
What is the SMILES notation for 13,13-dimethyl-1,6,9,16-tetrazapentacyclo[10.7.1.02,7.08,20.014,19]icosane?
The canonical SMILES for 13,13-dimethyl-1,6,9,16-tetrazapentacyclo[10.7.1.02,7.08,20.014,19]icosane is CC1(C)C2CNCCC2N2C3CCCNC3C3NCCC1C32.
What is the InChIKey of 13,13-dimethyl-1,6,9,16-tetrazapentacyclo[10.7.1.02,7.08,20.014,19]icosane?
The InChIKey is NLJCESNHWXMGMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32N4/c1-18(2)11-5-9-21-16-15-14(4-3-7-20-15)22(17(11)16)13-6-8-19-10-12(13)18/h11-17,19-21H,3-10H2,1-2H3.
What are the key properties of 13,13-dimethyl-1,6,9,16-tetrazapentacyclo[10.7.1.02,7.08,20.014,19]icosane?
13,13-dimethyl-1,6,9,16-tetrazapentacyclo[10.7.1.02,7.08,20.014,19]icosane has a molecular weight of 304.48 g/mol, XLogP of 0.79, 0 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 13,13-dimethyl-1,6,9,16-tetrazapentacyclo[10.7.1.02,7.08,20.014,19]icosane is sourced from PubChem (CID 123429941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).