1,8-dimethyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-4,5,11,12-tetramine

C18H22N4 — CID 139562632

IUPAC1,8-dimethyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-4,5,11,12-tetramine
SMILESCC12CCC(C)(c3cc(N)c(N)cc31)c1cc(N)c(N)cc12
InChIInChI=1S/C18H22N4/c1-17-3-4-18(2,11-7-15(21)13(19)5-9(11)17)12-8-16(22)14(20)6-10(12)17/h5-8H,3-4,19-22H2,1-2H3
InChIKeyPZOWGMLXFLRCFP-UHFFFAOYSA-N
MW294.40 g/mol
LogP2.73
Rot. Bonds

About 1,8-dimethyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-4,5,11,12-tetramine

1,8-dimethyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-4,5,11,12-tetramine (PubChem CID 139562632) has the molecular formula C18H22N4 and a molecular weight of 294.40 g/mol. Its IUPAC name is 1,8-dimethyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-4,5,11,12-tetramine.

Molecular Properties

Compound Name1,8-dimethyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-4,5,11,12-tetramine
PubChem CID139562632
Molecular FormulaC18H22N4
Molecular Weight294.40 g/mol
Exact Mass294.18
IUPAC Name1,8-dimethyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-4,5,11,12-tetramine
SMILESCC12CCC(C)(c3cc(N)c(N)cc31)c1cc(N)c(N)cc12
InChIInChI=1S/C18H22N4/c1-17-3-4-18(2,11-7-15(21)13(19)5-9(11)17)12-8-16(22)14(20)6-10(12)17/h5-8H,3-4,19-22H2,1-2H3
InChIKeyPZOWGMLXFLRCFP-UHFFFAOYSA-N
XLogP2.73
TPSA104.08 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.40
LogP ≤ 52.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_F(14)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,8-dimethyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-4,5,11,12-tetramine?
The IUPAC name of 1,8-dimethyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-4,5,11,12-tetramine (CID 139562632) is 1,8-dimethyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-4,5,11,12-tetramine.
What is the SMILES notation for 1,8-dimethyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-4,5,11,12-tetramine?
The canonical SMILES for 1,8-dimethyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-4,5,11,12-tetramine is CC12CCC(C)(c3cc(N)c(N)cc31)c1cc(N)c(N)cc12.
What is the InChIKey of 1,8-dimethyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-4,5,11,12-tetramine?
The InChIKey is PZOWGMLXFLRCFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4/c1-17-3-4-18(2,11-7-15(21)13(19)5-9(11)17)12-8-16(22)14(20)6-10(12)17/h5-8H,3-4,19-22H2,1-2H3.
What are the key properties of 1,8-dimethyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-4,5,11,12-tetramine?
1,8-dimethyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-4,5,11,12-tetramine has a molecular weight of 294.40 g/mol, XLogP of 2.73, 0 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,8-dimethyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-4,5,11,12-tetramine is sourced from PubChem (CID 139562632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).