5,13-dimethyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15-heptaene;ethane

C23H36N4 — CID 176713333

IUPAC5,13-dimethyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15-heptaene;ethane
SMILESCC.CC.CC.CN1CC2=CCCC=C2c2nnn(C)c2-c2ccccc21
InChIInChI=1S/C17H18N4.3C2H6/c1-20-11-12-7-3-4-8-13(12)16-17(21(2)19-18-16)14-9-5-6-10-15(14)20;3*1-2/h5-10H,3-4,11H2,1-2H3;3*1-2H3
InChIKeyIXKQEMOUOUBNHD-UHFFFAOYSA-N
MW368.57 g/mol
LogP6.11
Rot. Bonds

About 5,13-dimethyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15-heptaene;ethane

5,13-dimethyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15-heptaene;ethane (PubChem CID 176713333) has the molecular formula C23H36N4 and a molecular weight of 368.57 g/mol. Its IUPAC name is 5,13-dimethyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15-heptaene;ethane.

Molecular Properties

Compound Name5,13-dimethyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15-heptaene;ethane
PubChem CID176713333
Molecular FormulaC23H36N4
Molecular Weight368.57 g/mol
Exact Mass368.29
IUPAC Name5,13-dimethyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15-heptaene;ethane
SMILESCC.CC.CC.CN1CC2=CCCC=C2c2nnn(C)c2-c2ccccc21
InChIInChI=1S/C17H18N4.3C2H6/c1-20-11-12-7-3-4-8-13(12)16-17(21(2)19-18-16)14-9-5-6-10-15(14)20;3*1-2/h5-10H,3-4,11H2,1-2H3;3*1-2H3
InChIKeyIXKQEMOUOUBNHD-UHFFFAOYSA-N
XLogP6.11
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.57
LogP ≤ 56.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 5,13-dimethyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15-heptaene;ethane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5,13-dimethyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15-heptaene;ethane?
The IUPAC name of 5,13-dimethyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15-heptaene;ethane (CID 176713333) is 5,13-dimethyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15-heptaene;ethane.
What is the SMILES notation for 5,13-dimethyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15-heptaene;ethane?
The canonical SMILES for 5,13-dimethyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15-heptaene;ethane is CC.CC.CC.CN1CC2=CCCC=C2c2nnn(C)c2-c2ccccc21.
What is the InChIKey of 5,13-dimethyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15-heptaene;ethane?
The InChIKey is IXKQEMOUOUBNHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4.3C2H6/c1-20-11-12-7-3-4-8-13(12)16-17(21(2)19-18-16)14-9-5-6-10-15(14)20;3*1-2/h5-10H,3-4,11H2,1-2H3;3*1-2H3.
What are the key properties of 5,13-dimethyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15-heptaene;ethane?
5,13-dimethyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15-heptaene;ethane has a molecular weight of 368.57 g/mol, XLogP of 6.11, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,13-dimethyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15-heptaene;ethane is sourced from PubChem (CID 176713333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).