2-hexadecyl-2-azatricyclo[7.3.0.03,7]dodeca-1(9),3(7)-dien-8-imine

C27H46N2 — CID 3092834

IUPAC2-hexadecyl-2-azatricyclo[7.3.0.03,7]dodeca-1(9),3(7)-dien-8-imine
SMILES[H]N=c1c2c(n(CCCCCCCCCCCCCCCC)c3c1CCC3)CCC2
InChIInChI=1S/C27H46N2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-22-29-25-20-16-18-23(25)27(28)24-19-17-21-26(24)29/h28H,2-22H2,1H3
InChIKeyFDOMJCGNPSFNCV-UHFFFAOYSA-N
MW398.68 g/mol
LogP7.43
Rot. Bonds15

About 2-hexadecyl-2-azatricyclo[7.3.0.03,7]dodeca-1(9),3(7)-dien-8-imine

2-hexadecyl-2-azatricyclo[7.3.0.03,7]dodeca-1(9),3(7)-dien-8-imine (PubChem CID 3092834) has the molecular formula C27H46N2 and a molecular weight of 398.68 g/mol. Its IUPAC name is 2-hexadecyl-2-azatricyclo[7.3.0.03,7]dodeca-1(9),3(7)-dien-8-imine.

Molecular Properties

Compound Name2-hexadecyl-2-azatricyclo[7.3.0.03,7]dodeca-1(9),3(7)-dien-8-imine
PubChem CID3092834
Molecular FormulaC27H46N2
Molecular Weight398.68 g/mol
Exact Mass398.37
IUPAC Name2-hexadecyl-2-azatricyclo[7.3.0.03,7]dodeca-1(9),3(7)-dien-8-imine
SMILES[H]N=c1c2c(n(CCCCCCCCCCCCCCCC)c3c1CCC3)CCC2
InChIInChI=1S/C27H46N2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-22-29-25-20-16-18-23(25)27(28)24-19-17-21-26(24)29/h28H,2-22H2,1H3
InChIKeyFDOMJCGNPSFNCV-UHFFFAOYSA-N
XLogP7.43
TPSA28.78 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.68
LogP ≤ 57.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-Ethyl-1,2,3,4,5,6,7,8-octahydro-cyclopenta[b]quinolin-9-ylideneamine
CID 16682138
4-octyl-1H,2H,3H,5H,6H,7H,8H-cyclopenta[b]quinolin-9-imine hydrobromide
CID 16192614
4-hexyl-2,3,4,5,6,7-hexahydrodicyclopenta[b,e]pyridin-8(1H)-imine hydrobromide
CID 6603435
4-propyl-2,3,4,5,6,7-hexahydrodicyclopenta[b,e]pyridin-8(1H)-imine hydroiodide
CID 16682139
CID 15945706
CID 15945706
4-heptyl-2,3,5,6,7,8-hexahydro-1H-cyclopenta[b]quinolin-9-imine;hydrobromide
CID 16192765
2-Octyl-2-azatricyclo[7.3.0.03,7]dodeca-1(9),3(7)-dien-8-imine;hydrobromide
CID 44522300
9H-Cyclopenta(b)quinolin-9-amine, 1,2,3,4,5,6,7,8-octahydro-4-methyl-, monohydriodide
CID 3079310
4-nonyl-1,2,3,4,5,6,7,8-octahydro-9H-cyclopenta[b]quinolin-9-imine
CID 1919229
4-hexyl-2,3,5,6,7,8-hexahydro-1H-cyclopenta[b]quinolin-9-imine
CID 3092835
2-Butyl-2-azatricyclo[7.3.0.03,7]dodeca-1(9),3(7)-dien-8-imine;hydroiodide
CID 6603246
2-Nonyl-2-azatricyclo[7.3.0.03,7]dodeca-1(9),3(7)-dien-8-imine;hydrobromide
CID 9549110

Frequently Asked Questions

What is the IUPAC name of 2-hexadecyl-2-azatricyclo[7.3.0.03,7]dodeca-1(9),3(7)-dien-8-imine?
The IUPAC name of 2-hexadecyl-2-azatricyclo[7.3.0.03,7]dodeca-1(9),3(7)-dien-8-imine (CID 3092834) is 2-hexadecyl-2-azatricyclo[7.3.0.03,7]dodeca-1(9),3(7)-dien-8-imine.
What is the SMILES notation for 2-hexadecyl-2-azatricyclo[7.3.0.03,7]dodeca-1(9),3(7)-dien-8-imine?
The canonical SMILES for 2-hexadecyl-2-azatricyclo[7.3.0.03,7]dodeca-1(9),3(7)-dien-8-imine is [H]N=c1c2c(n(CCCCCCCCCCCCCCCC)c3c1CCC3)CCC2.
What is the InChIKey of 2-hexadecyl-2-azatricyclo[7.3.0.03,7]dodeca-1(9),3(7)-dien-8-imine?
The InChIKey is FDOMJCGNPSFNCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H46N2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-22-29-25-20-16-18-23(25)27(28)24-19-17-21-26(24)29/h28H,2-22H2,1H3.
What are the key properties of 2-hexadecyl-2-azatricyclo[7.3.0.03,7]dodeca-1(9),3(7)-dien-8-imine?
2-hexadecyl-2-azatricyclo[7.3.0.03,7]dodeca-1(9),3(7)-dien-8-imine has a molecular weight of 398.68 g/mol, XLogP of 7.43, 15 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hexadecyl-2-azatricyclo[7.3.0.03,7]dodeca-1(9),3(7)-dien-8-imine is sourced from PubChem (CID 3092834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).