(8E,16E)-N,N-diethyl-4,8,13,17,21-pentamethyldocosa-4,8,12,16,20-pentaen-1-amine oxide

C31H55NO — CID 6481914

IUPAC(8E,16E)-N,N-diethyl-4,8,13,17,21-pentamethyldocosa-4,8,12,16,20-pentaen-1-amine oxide
SMILESCC[N+]([O-])(CC)CCCC(C)=CCC/C(C)=C/CCC=C(C)CC/C=C(\C)CCC=C(C)C
InChIInChI=1S/C31H55NO/c1-9-32(33,10-2)26-16-25-31(8)24-15-22-29(6)19-12-11-18-28(5)21-14-23-30(7)20-13-17-27(3)4/h17-19,23-24H,9-16,20-22,25-26H2,1-8H3/b28-18?,29-19+,30-23+,31-24?
InChIKeyMPYHRHYYZQSISH-LGXAKQQESA-N
MW457.79 g/mol
LogP9.99
Rot. Bonds18

About (8E,16E)-N,N-diethyl-4,8,13,17,21-pentamethyldocosa-4,8,12,16,20-pentaen-1-amine oxide

(8E,16E)-N,N-diethyl-4,8,13,17,21-pentamethyldocosa-4,8,12,16,20-pentaen-1-amine oxide (PubChem CID 6481914) has the molecular formula C31H55NO and a molecular weight of 457.79 g/mol. Its IUPAC name is (8E,16E)-N,N-diethyl-4,8,13,17,21-pentamethyldocosa-4,8,12,16,20-pentaen-1-amine oxide.

Molecular Properties

Compound Name(8E,16E)-N,N-diethyl-4,8,13,17,21-pentamethyldocosa-4,8,12,16,20-pentaen-1-amine oxide
PubChem CID6481914
Molecular FormulaC31H55NO
Molecular Weight457.79 g/mol
Exact Mass457.43
IUPAC Name(8E,16E)-N,N-diethyl-4,8,13,17,21-pentamethyldocosa-4,8,12,16,20-pentaen-1-amine oxide
SMILESCC[N+]([O-])(CC)CCCC(C)=CCC/C(C)=C/CCC=C(C)CC/C=C(\C)CCC=C(C)C
InChIInChI=1S/C31H55NO/c1-9-32(33,10-2)26-16-25-31(8)24-15-22-29(6)19-12-11-18-28(5)21-14-23-30(7)20-13-17-27(3)4/h17-19,23-24H,9-16,20-22,25-26H2,1-8H3/b28-18?,29-19+,30-23+,31-24?
InChIKeyMPYHRHYYZQSISH-LGXAKQQESA-N
XLogP9.99
TPSA23.06 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds18
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.79
LogP ≤ 59.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (8E,16E)-N,N-diethyl-4,8,13,17,21-pentamethyldocosa-4,8,12,16,20-pentaen-1-amine oxide?
The IUPAC name of (8E,16E)-N,N-diethyl-4,8,13,17,21-pentamethyldocosa-4,8,12,16,20-pentaen-1-amine oxide (CID 6481914) is (8E,16E)-N,N-diethyl-4,8,13,17,21-pentamethyldocosa-4,8,12,16,20-pentaen-1-amine oxide.
What is the SMILES notation for (8E,16E)-N,N-diethyl-4,8,13,17,21-pentamethyldocosa-4,8,12,16,20-pentaen-1-amine oxide?
The canonical SMILES for (8E,16E)-N,N-diethyl-4,8,13,17,21-pentamethyldocosa-4,8,12,16,20-pentaen-1-amine oxide is CC[N+]([O-])(CC)CCCC(C)=CCC/C(C)=C/CCC=C(C)CC/C=C(\C)CCC=C(C)C.
What is the InChIKey of (8E,16E)-N,N-diethyl-4,8,13,17,21-pentamethyldocosa-4,8,12,16,20-pentaen-1-amine oxide?
The InChIKey is MPYHRHYYZQSISH-LGXAKQQESA-N. The full InChI is InChI=1S/C31H55NO/c1-9-32(33,10-2)26-16-25-31(8)24-15-22-29(6)19-12-11-18-28(5)21-14-23-30(7)20-13-17-27(3)4/h17-19,23-24H,9-16,20-22,25-26H2,1-8H3/b28-18?,29-19+,30-23+,31-24?.
What are the key properties of (8E,16E)-N,N-diethyl-4,8,13,17,21-pentamethyldocosa-4,8,12,16,20-pentaen-1-amine oxide?
(8E,16E)-N,N-diethyl-4,8,13,17,21-pentamethyldocosa-4,8,12,16,20-pentaen-1-amine oxide has a molecular weight of 457.79 g/mol, XLogP of 9.99, 18 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (8E,16E)-N,N-diethyl-4,8,13,17,21-pentamethyldocosa-4,8,12,16,20-pentaen-1-amine oxide is sourced from PubChem (CID 6481914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).