(E,1E)-N,2,2,5,5-pentamethyl-1-(1-methylazonan-2-ylidene)tetradec-3-en-6-imine

C28H52N2 — CID 154955508

IUPAC(E,1E)-N,2,2,5,5-pentamethyl-1-(1-methylazonan-2-ylidene)tetradec-3-en-6-imine
SMILESCCCCCCCC/C(=N\C)C(C)(C)/C=C/C(C)(C)/C=C1\CCCCCCCN1C
InChIInChI=1S/C28H52N2/c1-8-9-10-11-14-17-20-26(29-6)28(4,5)22-21-27(2,3)24-25-19-16-13-12-15-18-23-30(25)7/h21-22,24H,8-20,23H2,1-7H3/b22-21+,25-24+,29-26+
InChIKeyLNWROMGXTOAEOP-WHAGLBLHSA-N
MW416.74 g/mol
LogP8.59
Rot. Bonds11

About (E,1E)-N,2,2,5,5-pentamethyl-1-(1-methylazonan-2-ylidene)tetradec-3-en-6-imine

(E,1E)-N,2,2,5,5-pentamethyl-1-(1-methylazonan-2-ylidene)tetradec-3-en-6-imine (PubChem CID 154955508) has the molecular formula C28H52N2 and a molecular weight of 416.74 g/mol. Its IUPAC name is (E,1E)-N,2,2,5,5-pentamethyl-1-(1-methylazonan-2-ylidene)tetradec-3-en-6-imine.

Molecular Properties

Compound Name(E,1E)-N,2,2,5,5-pentamethyl-1-(1-methylazonan-2-ylidene)tetradec-3-en-6-imine
PubChem CID154955508
Molecular FormulaC28H52N2
Molecular Weight416.74 g/mol
Exact Mass416.41
IUPAC Name(E,1E)-N,2,2,5,5-pentamethyl-1-(1-methylazonan-2-ylidene)tetradec-3-en-6-imine
SMILESCCCCCCCC/C(=N\C)C(C)(C)/C=C/C(C)(C)/C=C1\CCCCCCCN1C
InChIInChI=1S/C28H52N2/c1-8-9-10-11-14-17-20-26(29-6)28(4,5)22-21-27(2,3)24-25-19-16-13-12-15-18-23-30(25)7/h21-22,24H,8-20,23H2,1-7H3/b22-21+,25-24+,29-26+
InChIKeyLNWROMGXTOAEOP-WHAGLBLHSA-N
XLogP8.59
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.74
LogP ≤ 58.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 (E,1E)-N,2,2,5,5-pentamethyl-1-(1-methylazonan-2-ylidene)tetradec-3-en-6-imine?
The IUPAC name of (E,1E)-N,2,2,5,5-pentamethyl-1-(1-methylazonan-2-ylidene)tetradec-3-en-6-imine (CID 154955508) is (E,1E)-N,2,2,5,5-pentamethyl-1-(1-methylazonan-2-ylidene)tetradec-3-en-6-imine.
What is the SMILES notation for (E,1E)-N,2,2,5,5-pentamethyl-1-(1-methylazonan-2-ylidene)tetradec-3-en-6-imine?
The canonical SMILES for (E,1E)-N,2,2,5,5-pentamethyl-1-(1-methylazonan-2-ylidene)tetradec-3-en-6-imine is CCCCCCCC/C(=N\C)C(C)(C)/C=C/C(C)(C)/C=C1\CCCCCCCN1C.
What is the InChIKey of (E,1E)-N,2,2,5,5-pentamethyl-1-(1-methylazonan-2-ylidene)tetradec-3-en-6-imine?
The InChIKey is LNWROMGXTOAEOP-WHAGLBLHSA-N. The full InChI is InChI=1S/C28H52N2/c1-8-9-10-11-14-17-20-26(29-6)28(4,5)22-21-27(2,3)24-25-19-16-13-12-15-18-23-30(25)7/h21-22,24H,8-20,23H2,1-7H3/b22-21+,25-24+,29-26+.
What are the key properties of (E,1E)-N,2,2,5,5-pentamethyl-1-(1-methylazonan-2-ylidene)tetradec-3-en-6-imine?
(E,1E)-N,2,2,5,5-pentamethyl-1-(1-methylazonan-2-ylidene)tetradec-3-en-6-imine has a molecular weight of 416.74 g/mol, XLogP of 8.59, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E,1E)-N,2,2,5,5-pentamethyl-1-(1-methylazonan-2-ylidene)tetradec-3-en-6-imine is sourced from PubChem (CID 154955508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).