(5E,9E)-5,9,12-trimethyl-N-nonan-2-ylhexadeca-5,9-dien-2-imine

C28H53N — CID 170394889

IUPAC(5E,9E)-5,9,12-trimethyl-N-nonan-2-ylhexadeca-5,9-dien-2-imine
SMILESCCCCCCCC(C)/N=C(\C)CC/C(C)=C/CC/C(C)=C/CC(C)CCCC
InChIInChI=1S/C28H53N/c1-8-10-12-13-14-19-27(6)29-28(7)23-22-26(5)18-15-17-25(4)21-20-24(3)16-11-9-2/h18,21,24,27H,8-17,19-20,22-23H2,1-7H3/b25-21+,26-18+,29-28+
InChIKeyQFJOSKARBJDEBD-QBHRAYSWSA-N
MW403.74 g/mol
LogP9.87
Rot. Bonds18

About (5E,9E)-5,9,12-trimethyl-N-nonan-2-ylhexadeca-5,9-dien-2-imine

(5E,9E)-5,9,12-trimethyl-N-nonan-2-ylhexadeca-5,9-dien-2-imine (PubChem CID 170394889) has the molecular formula C28H53N and a molecular weight of 403.74 g/mol. Its IUPAC name is (5E,9E)-5,9,12-trimethyl-N-nonan-2-ylhexadeca-5,9-dien-2-imine.

Molecular Properties

Compound Name(5E,9E)-5,9,12-trimethyl-N-nonan-2-ylhexadeca-5,9-dien-2-imine
PubChem CID170394889
Molecular FormulaC28H53N
Molecular Weight403.74 g/mol
Exact Mass403.42
IUPAC Name(5E,9E)-5,9,12-trimethyl-N-nonan-2-ylhexadeca-5,9-dien-2-imine
SMILESCCCCCCCC(C)/N=C(\C)CC/C(C)=C/CC/C(C)=C/CC(C)CCCC
InChIInChI=1S/C28H53N/c1-8-10-12-13-14-19-27(6)29-28(7)23-22-26(5)18-15-17-25(4)21-20-24(3)16-11-9-2/h18,21,24,27H,8-17,19-20,22-23H2,1-7H3/b25-21+,26-18+,29-28+
InChIKeyQFJOSKARBJDEBD-QBHRAYSWSA-N
XLogP9.87
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds18
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.74
LogP ≤ 59.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5E,9E)-5,9,12-trimethyl-N-nonan-2-ylhexadeca-5,9-dien-2-imine?
The IUPAC name of (5E,9E)-5,9,12-trimethyl-N-nonan-2-ylhexadeca-5,9-dien-2-imine (CID 170394889) is (5E,9E)-5,9,12-trimethyl-N-nonan-2-ylhexadeca-5,9-dien-2-imine.
What is the SMILES notation for (5E,9E)-5,9,12-trimethyl-N-nonan-2-ylhexadeca-5,9-dien-2-imine?
The canonical SMILES for (5E,9E)-5,9,12-trimethyl-N-nonan-2-ylhexadeca-5,9-dien-2-imine is CCCCCCCC(C)/N=C(\C)CC/C(C)=C/CC/C(C)=C/CC(C)CCCC.
What is the InChIKey of (5E,9E)-5,9,12-trimethyl-N-nonan-2-ylhexadeca-5,9-dien-2-imine?
The InChIKey is QFJOSKARBJDEBD-QBHRAYSWSA-N. The full InChI is InChI=1S/C28H53N/c1-8-10-12-13-14-19-27(6)29-28(7)23-22-26(5)18-15-17-25(4)21-20-24(3)16-11-9-2/h18,21,24,27H,8-17,19-20,22-23H2,1-7H3/b25-21+,26-18+,29-28+.
What are the key properties of (5E,9E)-5,9,12-trimethyl-N-nonan-2-ylhexadeca-5,9-dien-2-imine?
(5E,9E)-5,9,12-trimethyl-N-nonan-2-ylhexadeca-5,9-dien-2-imine has a molecular weight of 403.74 g/mol, XLogP of 9.87, 18 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (5E,9E)-5,9,12-trimethyl-N-nonan-2-ylhexadeca-5,9-dien-2-imine is sourced from PubChem (CID 170394889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).