trimethyl-[(8E,16E)-4,8,13,17,21-pentamethyldocosa-4,8,12,16,20-pentaenyl]azanium

C30H54N+ — CID 6481923

IUPACtrimethyl-[(8E,16E)-4,8,13,17,21-pentamethyldocosa-4,8,12,16,20-pentaenyl]azanium
SMILESCC(C)=CCC/C(C)=C/CCC(C)=CCC/C=C(\C)CCC=C(C)CCC[N+](C)(C)C
InChIInChI=1S/C30H54N/c1-26(2)16-12-19-29(5)22-13-20-27(3)17-10-11-18-28(4)21-14-23-30(6)24-15-25-31(7,8)9/h16-18,22-23H,10-15,19-21,24-25H2,1-9H3/q+1/b27-17?,28-18+,29-22+,30-23?
InChIKeyQWOTXOORGQZNJT-LOTNYDARSA-N
MW428.77 g/mol
LogP9.35
Rot. Bonds16

About trimethyl-[(8E,16E)-4,8,13,17,21-pentamethyldocosa-4,8,12,16,20-pentaenyl]azanium

trimethyl-[(8E,16E)-4,8,13,17,21-pentamethyldocosa-4,8,12,16,20-pentaenyl]azanium (PubChem CID 6481923) has the molecular formula C30H54N+ and a molecular weight of 428.77 g/mol. Its IUPAC name is trimethyl-[(8E,16E)-4,8,13,17,21-pentamethyldocosa-4,8,12,16,20-pentaenyl]azanium.

Molecular Properties

Compound Nametrimethyl-[(8E,16E)-4,8,13,17,21-pentamethyldocosa-4,8,12,16,20-pentaenyl]azanium
PubChem CID6481923
Molecular FormulaC30H54N+
Molecular Weight428.77 g/mol
Exact Mass428.43
IUPAC Nametrimethyl-[(8E,16E)-4,8,13,17,21-pentamethyldocosa-4,8,12,16,20-pentaenyl]azanium
SMILESCC(C)=CCC/C(C)=C/CCC(C)=CCC/C=C(\C)CCC=C(C)CCC[N+](C)(C)C
InChIInChI=1S/C30H54N/c1-26(2)16-12-19-29(5)22-13-20-27(3)17-10-11-18-28(4)21-14-23-30(6)24-15-25-31(7,8)9/h16-18,22-23H,10-15,19-21,24-25H2,1-9H3/q+1/b27-17?,28-18+,29-22+,30-23?
InChIKeyQWOTXOORGQZNJT-LOTNYDARSA-N
XLogP9.35
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds16
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.77
LogP ≤ 59.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of trimethyl-[(8E,16E)-4,8,13,17,21-pentamethyldocosa-4,8,12,16,20-pentaenyl]azanium?
The IUPAC name of trimethyl-[(8E,16E)-4,8,13,17,21-pentamethyldocosa-4,8,12,16,20-pentaenyl]azanium (CID 6481923) is trimethyl-[(8E,16E)-4,8,13,17,21-pentamethyldocosa-4,8,12,16,20-pentaenyl]azanium.
What is the SMILES notation for trimethyl-[(8E,16E)-4,8,13,17,21-pentamethyldocosa-4,8,12,16,20-pentaenyl]azanium?
The canonical SMILES for trimethyl-[(8E,16E)-4,8,13,17,21-pentamethyldocosa-4,8,12,16,20-pentaenyl]azanium is CC(C)=CCC/C(C)=C/CCC(C)=CCC/C=C(\C)CCC=C(C)CCC[N+](C)(C)C.
What is the InChIKey of trimethyl-[(8E,16E)-4,8,13,17,21-pentamethyldocosa-4,8,12,16,20-pentaenyl]azanium?
The InChIKey is QWOTXOORGQZNJT-LOTNYDARSA-N. The full InChI is InChI=1S/C30H54N/c1-26(2)16-12-19-29(5)22-13-20-27(3)17-10-11-18-28(4)21-14-23-30(6)24-15-25-31(7,8)9/h16-18,22-23H,10-15,19-21,24-25H2,1-9H3/q+1/b27-17?,28-18+,29-22+,30-23?.
What are the key properties of trimethyl-[(8E,16E)-4,8,13,17,21-pentamethyldocosa-4,8,12,16,20-pentaenyl]azanium?
trimethyl-[(8E,16E)-4,8,13,17,21-pentamethyldocosa-4,8,12,16,20-pentaenyl]azanium has a molecular weight of 428.77 g/mol, XLogP of 9.35, 16 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl-[(8E,16E)-4,8,13,17,21-pentamethyldocosa-4,8,12,16,20-pentaenyl]azanium is sourced from PubChem (CID 6481923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).