(12E,15E)-N-[(21E,24E)-hexatriaconta-21,24-dienyl]hexatriaconta-12,15-dien-1-amine

C72H139N — CID 6450357

IUPAC(12E,15E)-N-[(21E,24E)-hexatriaconta-21,24-dienyl]hexatriaconta-12,15-dien-1-amine
SMILESCCCCCCCCCCC/C=C/C/C=C/CCCCCCCCCCCCCCCCCCCCNCCCCCCCCCCC/C=C/C/C=C/CCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C72H139N/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-49-51-53-55-57-59-61-63-65-67-69-71-73-72-70-68-66-64-62-60-58-56-54-52-50-48-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h23,25,29,31,42,44,48,50,73H,3-22,24,26-28,30,32-41,43,45-47,49,51-72H2,1-2H3/b25-23+,31-29+,44-42+,50-48+
InChIKeyPNJSUECMZCQDCC-ONBHPNORSA-N
MW1018.91 g/mol
LogP26.25
Rot. Bonds66

About (12E,15E)-N-[(21E,24E)-hexatriaconta-21,24-dienyl]hexatriaconta-12,15-dien-1-amine

(12E,15E)-N-[(21E,24E)-hexatriaconta-21,24-dienyl]hexatriaconta-12,15-dien-1-amine (PubChem CID 6450357) has the molecular formula C72H139N and a molecular weight of 1018.91 g/mol. Its IUPAC name is (12E,15E)-N-[(21E,24E)-hexatriaconta-21,24-dienyl]hexatriaconta-12,15-dien-1-amine.

Molecular Properties

Compound Name(12E,15E)-N-[(21E,24E)-hexatriaconta-21,24-dienyl]hexatriaconta-12,15-dien-1-amine
PubChem CID6450357
Molecular FormulaC72H139N
Molecular Weight1018.91 g/mol
Exact Mass1018.09
IUPAC Name(12E,15E)-N-[(21E,24E)-hexatriaconta-21,24-dienyl]hexatriaconta-12,15-dien-1-amine
SMILESCCCCCCCCCCC/C=C/C/C=C/CCCCCCCCCCCCCCCCCCCCNCCCCCCCCCCC/C=C/C/C=C/CCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C72H139N/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-49-51-53-55-57-59-61-63-65-67-69-71-73-72-70-68-66-64-62-60-58-56-54-52-50-48-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h23,25,29,31,42,44,48,50,73H,3-22,24,26-28,30,32-41,43,45-47,49,51-72H2,1-2H3/b25-23+,31-29+,44-42+,50-48+
InChIKeyPNJSUECMZCQDCC-ONBHPNORSA-N
XLogP26.25
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds66
Heavy Atoms73
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001018.91
LogP ≤ 526.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (12E,15E)-N-[(21E,24E)-hexatriaconta-21,24-dienyl]hexatriaconta-12,15-dien-1-amine?
The IUPAC name of (12E,15E)-N-[(21E,24E)-hexatriaconta-21,24-dienyl]hexatriaconta-12,15-dien-1-amine (CID 6450357) is (12E,15E)-N-[(21E,24E)-hexatriaconta-21,24-dienyl]hexatriaconta-12,15-dien-1-amine.
What is the SMILES notation for (12E,15E)-N-[(21E,24E)-hexatriaconta-21,24-dienyl]hexatriaconta-12,15-dien-1-amine?
The canonical SMILES for (12E,15E)-N-[(21E,24E)-hexatriaconta-21,24-dienyl]hexatriaconta-12,15-dien-1-amine is CCCCCCCCCCC/C=C/C/C=C/CCCCCCCCCCCCCCCCCCCCNCCCCCCCCCCC/C=C/C/C=C/CCCCCCCCCCCCCCCCCCCC.
What is the InChIKey of (12E,15E)-N-[(21E,24E)-hexatriaconta-21,24-dienyl]hexatriaconta-12,15-dien-1-amine?
The InChIKey is PNJSUECMZCQDCC-ONBHPNORSA-N. The full InChI is InChI=1S/C72H139N/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-49-51-53-55-57-59-61-63-65-67-69-71-73-72-70-68-66-64-62-60-58-56-54-52-50-48-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h23,25,29,31,42,44,48,50,73H,3-22,24,26-28,30,32-41,43,45-47,49,51-72H2,1-2H3/b25-23+,31-29+,44-42+,50-48+.
What are the key properties of (12E,15E)-N-[(21E,24E)-hexatriaconta-21,24-dienyl]hexatriaconta-12,15-dien-1-amine?
(12E,15E)-N-[(21E,24E)-hexatriaconta-21,24-dienyl]hexatriaconta-12,15-dien-1-amine has a molecular weight of 1018.91 g/mol, XLogP of 26.25, 66 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (12E,15E)-N-[(21E,24E)-hexatriaconta-21,24-dienyl]hexatriaconta-12,15-dien-1-amine is sourced from PubChem (CID 6450357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).