ethane;formaldehyde;3,13,17-trimethyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(15),2(6),4,7,9,11,16,18-octaene

C25H38N4O — CID 142383787

IUPACethane;formaldehyde;3,13,17-trimethyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(15),2(6),4,7,9,11,16,18-octaene
SMILESC=O.CC.CC.CC.Cc1ccc2c(c1)CN(C)c1ccccc1-c1nnn(C)c1-2
InChIInChI=1S/C18H18N4.3C2H6.CH2O/c1-12-8-9-14-13(10-12)11-21(2)16-7-5-4-6-15(16)17-18(14)22(3)20-19-17;4*1-2/h4-10H,11H2,1-3H3;3*1-2H3;1H2
InChIKeyIEHHJPLNFGVQIY-UHFFFAOYSA-N
MW410.61 g/mol
LogP6.30
Rot. Bonds

About ethane;formaldehyde;3,13,17-trimethyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(15),2(6),4,7,9,11,16,18-octaene

ethane;formaldehyde;3,13,17-trimethyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(15),2(6),4,7,9,11,16,18-octaene (PubChem CID 142383787) has the molecular formula C25H38N4O and a molecular weight of 410.61 g/mol. Its IUPAC name is ethane;formaldehyde;3,13,17-trimethyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(15),2(6),4,7,9,11,16,18-octaene.

Molecular Properties

Compound Nameethane;formaldehyde;3,13,17-trimethyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(15),2(6),4,7,9,11,16,18-octaene
PubChem CID142383787
Molecular FormulaC25H38N4O
Molecular Weight410.61 g/mol
Exact Mass410.30
IUPAC Nameethane;formaldehyde;3,13,17-trimethyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(15),2(6),4,7,9,11,16,18-octaene
SMILESC=O.CC.CC.CC.Cc1ccc2c(c1)CN(C)c1ccccc1-c1nnn(C)c1-2
InChIInChI=1S/C18H18N4.3C2H6.CH2O/c1-12-8-9-14-13(10-12)11-21(2)16-7-5-4-6-15(16)17-18(14)22(3)20-19-17;4*1-2/h4-10H,11H2,1-3H3;3*1-2H3;1H2
InChIKeyIEHHJPLNFGVQIY-UHFFFAOYSA-N
XLogP6.30
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.61
LogP ≤ 56.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

Analyze ethane;formaldehyde;3,13,17-trimethyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(15),2(6),4,7,9,11,16,18-octaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethane;formaldehyde;3,13,17-trimethyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(15),2(6),4,7,9,11,16,18-octaene?
The IUPAC name of ethane;formaldehyde;3,13,17-trimethyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(15),2(6),4,7,9,11,16,18-octaene (CID 142383787) is ethane;formaldehyde;3,13,17-trimethyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(15),2(6),4,7,9,11,16,18-octaene.
What is the SMILES notation for ethane;formaldehyde;3,13,17-trimethyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(15),2(6),4,7,9,11,16,18-octaene?
The canonical SMILES for ethane;formaldehyde;3,13,17-trimethyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(15),2(6),4,7,9,11,16,18-octaene is C=O.CC.CC.CC.Cc1ccc2c(c1)CN(C)c1ccccc1-c1nnn(C)c1-2.
What is the InChIKey of ethane;formaldehyde;3,13,17-trimethyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(15),2(6),4,7,9,11,16,18-octaene?
The InChIKey is IEHHJPLNFGVQIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4.3C2H6.CH2O/c1-12-8-9-14-13(10-12)11-21(2)16-7-5-4-6-15(16)17-18(14)22(3)20-19-17;4*1-2/h4-10H,11H2,1-3H3;3*1-2H3;1H2.
What are the key properties of ethane;formaldehyde;3,13,17-trimethyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(15),2(6),4,7,9,11,16,18-octaene?
ethane;formaldehyde;3,13,17-trimethyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(15),2(6),4,7,9,11,16,18-octaene has a molecular weight of 410.61 g/mol, XLogP of 6.30, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;formaldehyde;3,13,17-trimethyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(15),2(6),4,7,9,11,16,18-octaene is sourced from PubChem (CID 142383787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).