13,13,14,14-tetramethyl-1,6,9,19-tetrazapentacyclo[10.8.1.02,7.08,21.015,20]henicosane

C21H38N4 — CID 123226697

IUPAC13,13,14,14-tetramethyl-1,6,9,19-tetrazapentacyclo[10.8.1.02,7.08,21.015,20]henicosane
SMILESCC1(C)C2CCCNC2N2C3CCCNC3C3NCCC(C32)C1(C)C
InChIInChI=1S/C21H38N4/c1-20(2)13-9-12-23-17-16-15(8-6-10-22-16)25(18(13)17)19-14(21(20,3)4)7-5-11-24-19/h13-19,22-24H,5-12H2,1-4H3
InChIKeyKWOXBZBUJBPRMC-UHFFFAOYSA-N
MW346.56 g/mol
LogP2.16
Rot. Bonds

About 13,13,14,14-tetramethyl-1,6,9,19-tetrazapentacyclo[10.8.1.02,7.08,21.015,20]henicosane

13,13,14,14-tetramethyl-1,6,9,19-tetrazapentacyclo[10.8.1.02,7.08,21.015,20]henicosane (PubChem CID 123226697) has the molecular formula C21H38N4 and a molecular weight of 346.56 g/mol. Its IUPAC name is 13,13,14,14-tetramethyl-1,6,9,19-tetrazapentacyclo[10.8.1.02,7.08,21.015,20]henicosane.

Molecular Properties

Compound Name13,13,14,14-tetramethyl-1,6,9,19-tetrazapentacyclo[10.8.1.02,7.08,21.015,20]henicosane
PubChem CID123226697
Molecular FormulaC21H38N4
Molecular Weight346.56 g/mol
Exact Mass346.31
IUPAC Name13,13,14,14-tetramethyl-1,6,9,19-tetrazapentacyclo[10.8.1.02,7.08,21.015,20]henicosane
SMILESCC1(C)C2CCCNC2N2C3CCCNC3C3NCCC(C32)C1(C)C
InChIInChI=1S/C21H38N4/c1-20(2)13-9-12-23-17-16-15(8-6-10-22-16)25(18(13)17)19-14(21(20,3)4)7-5-11-24-19/h13-19,22-24H,5-12H2,1-4H3
InChIKeyKWOXBZBUJBPRMC-UHFFFAOYSA-N
XLogP2.16
TPSA39.33 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.56
LogP ≤ 52.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 13,13,14,14-tetramethyl-1,6,9,19-tetrazapentacyclo[10.8.1.02,7.08,21.015,20]henicosane?
The IUPAC name of 13,13,14,14-tetramethyl-1,6,9,19-tetrazapentacyclo[10.8.1.02,7.08,21.015,20]henicosane (CID 123226697) is 13,13,14,14-tetramethyl-1,6,9,19-tetrazapentacyclo[10.8.1.02,7.08,21.015,20]henicosane.
What is the SMILES notation for 13,13,14,14-tetramethyl-1,6,9,19-tetrazapentacyclo[10.8.1.02,7.08,21.015,20]henicosane?
The canonical SMILES for 13,13,14,14-tetramethyl-1,6,9,19-tetrazapentacyclo[10.8.1.02,7.08,21.015,20]henicosane is CC1(C)C2CCCNC2N2C3CCCNC3C3NCCC(C32)C1(C)C.
What is the InChIKey of 13,13,14,14-tetramethyl-1,6,9,19-tetrazapentacyclo[10.8.1.02,7.08,21.015,20]henicosane?
The InChIKey is KWOXBZBUJBPRMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H38N4/c1-20(2)13-9-12-23-17-16-15(8-6-10-22-16)25(18(13)17)19-14(21(20,3)4)7-5-11-24-19/h13-19,22-24H,5-12H2,1-4H3.
What are the key properties of 13,13,14,14-tetramethyl-1,6,9,19-tetrazapentacyclo[10.8.1.02,7.08,21.015,20]henicosane?
13,13,14,14-tetramethyl-1,6,9,19-tetrazapentacyclo[10.8.1.02,7.08,21.015,20]henicosane has a molecular weight of 346.56 g/mol, XLogP of 2.16, 0 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 13,13,14,14-tetramethyl-1,6,9,19-tetrazapentacyclo[10.8.1.02,7.08,21.015,20]henicosane is sourced from PubChem (CID 123226697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).