diethyl-heptyl-[4-[4-methoxy-6-(oxomethylidene)cyclohexa-2,4-dien-1-yl]but-2-enyl]azanium

C23H38NO2+ — CID 173409958

IUPACdiethyl-heptyl-[4-[4-methoxy-6-(oxomethylidene)cyclohexa-2,4-dien-1-yl]but-2-enyl]azanium
SMILESCCCCCCC[N+](CC)(CC)CC=CCC1C=CC(OC)=CC1=C=O
InChIInChI=1S/C23H38NO2/c1-5-8-9-10-12-17-24(6-2,7-3)18-13-11-14-21-15-16-23(26-4)19-22(21)20-25/h11,13,15-16,19,21H,5-10,12,14,17-18H2,1-4H3/q+1
InChIKeyRMARYMREJJRTAN-UHFFFAOYSA-N
MW360.56 g/mol
LogP5.23
Rot. Bonds13

About diethyl-heptyl-[4-[4-methoxy-6-(oxomethylidene)cyclohexa-2,4-dien-1-yl]but-2-enyl]azanium

diethyl-heptyl-[4-[4-methoxy-6-(oxomethylidene)cyclohexa-2,4-dien-1-yl]but-2-enyl]azanium (PubChem CID 173409958) has the molecular formula C23H38NO2+ and a molecular weight of 360.56 g/mol. Its IUPAC name is diethyl-heptyl-[4-[4-methoxy-6-(oxomethylidene)cyclohexa-2,4-dien-1-yl]but-2-enyl]azanium.

Molecular Properties

Compound Namediethyl-heptyl-[4-[4-methoxy-6-(oxomethylidene)cyclohexa-2,4-dien-1-yl]but-2-enyl]azanium
PubChem CID173409958
Molecular FormulaC23H38NO2+
Molecular Weight360.56 g/mol
Exact Mass360.29
IUPAC Namediethyl-heptyl-[4-[4-methoxy-6-(oxomethylidene)cyclohexa-2,4-dien-1-yl]but-2-enyl]azanium
SMILESCCCCCCC[N+](CC)(CC)CC=CCC1C=CC(OC)=CC1=C=O
InChIInChI=1S/C23H38NO2/c1-5-8-9-10-12-17-24(6-2,7-3)18-13-11-14-21-15-16-23(26-4)19-22(21)20-25/h11,13,15-16,19,21H,5-10,12,14,17-18H2,1-4H3/q+1
InChIKeyRMARYMREJJRTAN-UHFFFAOYSA-N
XLogP5.23
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.56
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of diethyl-heptyl-[4-[4-methoxy-6-(oxomethylidene)cyclohexa-2,4-dien-1-yl]but-2-enyl]azanium?
The IUPAC name of diethyl-heptyl-[4-[4-methoxy-6-(oxomethylidene)cyclohexa-2,4-dien-1-yl]but-2-enyl]azanium (CID 173409958) is diethyl-heptyl-[4-[4-methoxy-6-(oxomethylidene)cyclohexa-2,4-dien-1-yl]but-2-enyl]azanium.
What is the SMILES notation for diethyl-heptyl-[4-[4-methoxy-6-(oxomethylidene)cyclohexa-2,4-dien-1-yl]but-2-enyl]azanium?
The canonical SMILES for diethyl-heptyl-[4-[4-methoxy-6-(oxomethylidene)cyclohexa-2,4-dien-1-yl]but-2-enyl]azanium is CCCCCCC[N+](CC)(CC)CC=CCC1C=CC(OC)=CC1=C=O.
What is the InChIKey of diethyl-heptyl-[4-[4-methoxy-6-(oxomethylidene)cyclohexa-2,4-dien-1-yl]but-2-enyl]azanium?
The InChIKey is RMARYMREJJRTAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H38NO2/c1-5-8-9-10-12-17-24(6-2,7-3)18-13-11-14-21-15-16-23(26-4)19-22(21)20-25/h11,13,15-16,19,21H,5-10,12,14,17-18H2,1-4H3/q+1.
What are the key properties of diethyl-heptyl-[4-[4-methoxy-6-(oxomethylidene)cyclohexa-2,4-dien-1-yl]but-2-enyl]azanium?
diethyl-heptyl-[4-[4-methoxy-6-(oxomethylidene)cyclohexa-2,4-dien-1-yl]but-2-enyl]azanium has a molecular weight of 360.56 g/mol, XLogP of 5.23, 13 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl-heptyl-[4-[4-methoxy-6-(oxomethylidene)cyclohexa-2,4-dien-1-yl]but-2-enyl]azanium is sourced from PubChem (CID 173409958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).