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

C29H51NO — CID 5386478

IUPAC(4E,8E,12E,16E)-N,N,4,8,13,17,21-heptamethyldocosa-4,8,12,16,20-pentaen-1-amine oxide
SMILESCC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C=C(\C)CC/C=C(\C)CCC[N+](C)(C)[O-]
InChIInChI=1S/C29H51NO/c1-25(2)15-11-18-28(5)21-12-19-26(3)16-9-10-17-27(4)20-13-22-29(6)23-14-24-30(7,8)31/h15-17,21-22H,9-14,18-20,23-24H2,1-8H3/b26-16+,27-17+,28-21+,29-22+
InChIKeyGPJDIHDLTQEECK-GUUMBNHASA-N
MW429.73 g/mol
LogP9.21
Rot. Bonds16

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

(4E,8E,12E,16E)-N,N,4,8,13,17,21-heptamethyldocosa-4,8,12,16,20-pentaen-1-amine oxide (PubChem CID 5386478) has the molecular formula C29H51NO and a molecular weight of 429.73 g/mol. Its IUPAC name is (4E,8E,12E,16E)-N,N,4,8,13,17,21-heptamethyldocosa-4,8,12,16,20-pentaen-1-amine oxide.

Molecular Properties

Compound Name(4E,8E,12E,16E)-N,N,4,8,13,17,21-heptamethyldocosa-4,8,12,16,20-pentaen-1-amine oxide
PubChem CID5386478
Molecular FormulaC29H51NO
Molecular Weight429.73 g/mol
Exact Mass429.40
IUPAC Name(4E,8E,12E,16E)-N,N,4,8,13,17,21-heptamethyldocosa-4,8,12,16,20-pentaen-1-amine oxide
SMILESCC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C=C(\C)CC/C=C(\C)CCC[N+](C)(C)[O-]
InChIInChI=1S/C29H51NO/c1-25(2)15-11-18-28(5)21-12-19-26(3)16-9-10-17-27(4)20-13-22-29(6)23-14-24-30(7,8)31/h15-17,21-22H,9-14,18-20,23-24H2,1-8H3/b26-16+,27-17+,28-21+,29-22+
InChIKeyGPJDIHDLTQEECK-GUUMBNHASA-N
XLogP9.21
TPSA23.06 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds16
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.73
LogP ≤ 59.21
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 (4E,8E,12E,16E)-N,N,4,8,13,17,21-heptamethyldocosa-4,8,12,16,20-pentaen-1-amine oxide?
The IUPAC name of (4E,8E,12E,16E)-N,N,4,8,13,17,21-heptamethyldocosa-4,8,12,16,20-pentaen-1-amine oxide (CID 5386478) is (4E,8E,12E,16E)-N,N,4,8,13,17,21-heptamethyldocosa-4,8,12,16,20-pentaen-1-amine oxide.
What is the SMILES notation for (4E,8E,12E,16E)-N,N,4,8,13,17,21-heptamethyldocosa-4,8,12,16,20-pentaen-1-amine oxide?
The canonical SMILES for (4E,8E,12E,16E)-N,N,4,8,13,17,21-heptamethyldocosa-4,8,12,16,20-pentaen-1-amine oxide is CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C=C(\C)CC/C=C(\C)CCC[N+](C)(C)[O-].
What is the InChIKey of (4E,8E,12E,16E)-N,N,4,8,13,17,21-heptamethyldocosa-4,8,12,16,20-pentaen-1-amine oxide?
The InChIKey is GPJDIHDLTQEECK-GUUMBNHASA-N. The full InChI is InChI=1S/C29H51NO/c1-25(2)15-11-18-28(5)21-12-19-26(3)16-9-10-17-27(4)20-13-22-29(6)23-14-24-30(7,8)31/h15-17,21-22H,9-14,18-20,23-24H2,1-8H3/b26-16+,27-17+,28-21+,29-22+.
What are the key properties of (4E,8E,12E,16E)-N,N,4,8,13,17,21-heptamethyldocosa-4,8,12,16,20-pentaen-1-amine oxide?
(4E,8E,12E,16E)-N,N,4,8,13,17,21-heptamethyldocosa-4,8,12,16,20-pentaen-1-amine oxide has a molecular weight of 429.73 g/mol, XLogP of 9.21, 16 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,N,4,8,13,17,21-heptamethyldocosa-4,8,12,16,20-pentaen-1-amine oxide is sourced from PubChem (CID 5386478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).