(4E,8E,12E,16E)-N,4,8,13,17,21-hexamethyldocosa-4,8,12,16,20-pentaen-1-imine

C28H47N — CID 6450082

IUPAC(4E,8E,12E,16E)-N,4,8,13,17,21-hexamethyldocosa-4,8,12,16,20-pentaen-1-imine
SMILESC/N=C/CC/C(C)=C/CC/C(C)=C/CC/C=C(\C)CC/C=C(\C)CCC=C(C)C
InChIInChI=1S/C28H47N/c1-24(2)14-10-17-27(5)20-11-18-25(3)15-8-9-16-26(4)19-12-21-28(6)22-13-23-29-7/h14-16,20-21,23H,8-13,17-19,22H2,1-7H3/b25-15+,26-16+,27-20+,28-21+,29-23+
InChIKeyVCGJAAAECOMPHW-WJMPNGPRSA-N
MW397.69 g/mol
LogP9.34
Rot. Bonds15

About (4E,8E,12E,16E)-N,4,8,13,17,21-hexamethyldocosa-4,8,12,16,20-pentaen-1-imine

(4E,8E,12E,16E)-N,4,8,13,17,21-hexamethyldocosa-4,8,12,16,20-pentaen-1-imine (PubChem CID 6450082) has the molecular formula C28H47N and a molecular weight of 397.69 g/mol. Its IUPAC name is (4E,8E,12E,16E)-N,4,8,13,17,21-hexamethyldocosa-4,8,12,16,20-pentaen-1-imine.

Molecular Properties

Compound Name(4E,8E,12E,16E)-N,4,8,13,17,21-hexamethyldocosa-4,8,12,16,20-pentaen-1-imine
PubChem CID6450082
Molecular FormulaC28H47N
Molecular Weight397.69 g/mol
Exact Mass397.37
IUPAC Name(4E,8E,12E,16E)-N,4,8,13,17,21-hexamethyldocosa-4,8,12,16,20-pentaen-1-imine
SMILESC/N=C/CC/C(C)=C/CC/C(C)=C/CC/C=C(\C)CC/C=C(\C)CCC=C(C)C
InChIInChI=1S/C28H47N/c1-24(2)14-10-17-27(5)20-11-18-25(3)15-8-9-16-26(4)19-12-21-28(6)22-13-23-29-7/h14-16,20-21,23H,8-13,17-19,22H2,1-7H3/b25-15+,26-16+,27-20+,28-21+,29-23+
InChIKeyVCGJAAAECOMPHW-WJMPNGPRSA-N
XLogP9.34
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds15
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.69
LogP ≤ 59.34
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 (4E,8E,12E,16E)-N,4,8,13,17,21-hexamethyldocosa-4,8,12,16,20-pentaen-1-imine?
The IUPAC name of (4E,8E,12E,16E)-N,4,8,13,17,21-hexamethyldocosa-4,8,12,16,20-pentaen-1-imine (CID 6450082) is (4E,8E,12E,16E)-N,4,8,13,17,21-hexamethyldocosa-4,8,12,16,20-pentaen-1-imine.
What is the SMILES notation for (4E,8E,12E,16E)-N,4,8,13,17,21-hexamethyldocosa-4,8,12,16,20-pentaen-1-imine?
The canonical SMILES for (4E,8E,12E,16E)-N,4,8,13,17,21-hexamethyldocosa-4,8,12,16,20-pentaen-1-imine is C/N=C/CC/C(C)=C/CC/C(C)=C/CC/C=C(\C)CC/C=C(\C)CCC=C(C)C.
What is the InChIKey of (4E,8E,12E,16E)-N,4,8,13,17,21-hexamethyldocosa-4,8,12,16,20-pentaen-1-imine?
The InChIKey is VCGJAAAECOMPHW-WJMPNGPRSA-N. The full InChI is InChI=1S/C28H47N/c1-24(2)14-10-17-27(5)20-11-18-25(3)15-8-9-16-26(4)19-12-21-28(6)22-13-23-29-7/h14-16,20-21,23H,8-13,17-19,22H2,1-7H3/b25-15+,26-16+,27-20+,28-21+,29-23+.
What are the key properties of (4E,8E,12E,16E)-N,4,8,13,17,21-hexamethyldocosa-4,8,12,16,20-pentaen-1-imine?
(4E,8E,12E,16E)-N,4,8,13,17,21-hexamethyldocosa-4,8,12,16,20-pentaen-1-imine has a molecular weight of 397.69 g/mol, XLogP of 9.34, 15 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4E,8E,12E,16E)-N,4,8,13,17,21-hexamethyldocosa-4,8,12,16,20-pentaen-1-imine is sourced from PubChem (CID 6450082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).