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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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).