4-dimethylazaniumylidene-2-[4-(dioctadecylamino)phenyl]-3-oxocyclobuten-1-olate

C48H84N2O2 — CID 101371952

IUPAC4-dimethylazaniumylidene-2-[4-(dioctadecylamino)phenyl]-3-oxocyclobuten-1-olate
SMILESCCCCCCCCCCCCCCCCCCN(CCCCCCCCCCCCCCCCCC)c1ccc(-c2c([O-])c(=[N+](C)C)c2=O)cc1
InChIInChI=1S/C48H84N2O2/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-41-50(44-39-37-43(38-40-44)45-47(51)46(48(45)52)49(3)4)42-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h37-40H,5-36,41-42H2,1-4H3
InChIKeyLLMNBDSGIVEWGZ-UHFFFAOYSA-N
MW721.21 g/mol
LogP13.02
Rot. Bonds36

About 4-dimethylazaniumylidene-2-[4-(dioctadecylamino)phenyl]-3-oxocyclobuten-1-olate

4-dimethylazaniumylidene-2-[4-(dioctadecylamino)phenyl]-3-oxocyclobuten-1-olate (PubChem CID 101371952) has the molecular formula C48H84N2O2 and a molecular weight of 721.21 g/mol. Its IUPAC name is 4-dimethylazaniumylidene-2-[4-(dioctadecylamino)phenyl]-3-oxocyclobuten-1-olate.

Molecular Properties

Compound Name4-dimethylazaniumylidene-2-[4-(dioctadecylamino)phenyl]-3-oxocyclobuten-1-olate
PubChem CID101371952
Molecular FormulaC48H84N2O2
Molecular Weight721.21 g/mol
Exact Mass720.65
IUPAC Name4-dimethylazaniumylidene-2-[4-(dioctadecylamino)phenyl]-3-oxocyclobuten-1-olate
SMILESCCCCCCCCCCCCCCCCCCN(CCCCCCCCCCCCCCCCCC)c1ccc(-c2c([O-])c(=[N+](C)C)c2=O)cc1
InChIInChI=1S/C48H84N2O2/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-41-50(44-39-37-43(38-40-44)45-47(51)46(48(45)52)49(3)4)42-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h37-40H,5-36,41-42H2,1-4H3
InChIKeyLLMNBDSGIVEWGZ-UHFFFAOYSA-N
XLogP13.02
TPSA46.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds36
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500721.21
LogP ≤ 513.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

1-N,1-N,4-N,4-N-tetraoctylbenzene-1,4-diamine
CID 71367267
N,N-diheptyl-4-methylaniline
CID 20558578
ethane;4-methyl-N,N-dipentylaniline
CID 144729542
N,N-dioctyl-4-[9,15,21-tris[4-(dioctylamino)phenyl]-2,8,14,20-tetrazapentacyclo[20.2.2.24,7.210,13.216,19]dotriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31-hexadecaen-3-yl]aniline
CID 102017194
4-fluoro-N,N-dioctylaniline
CID 91747748
4-N-heptyl-4-N-hexylbenzene-1,4-diamine
CID 143490838
4-[nonyl(pentyl)amino]phenol
CID 174874757
bis(4-N-[4-[4-(dioctylamino)-N-[4-(dioctylamino)phenyl]anilino]phenyl]-4-N-[4-(dioctylamino)phenyl]-1-N,1-N-dioctylbenzene-1,4-diamine);fluoroboronic acid
CID 173423264
N-[4-(dioctylamino)phenyl]-N-nitrosonitrous amide
CID 57256742
N,N-di(nonyl)aniline
CID 22637953
N-heptyl-N-pentylaniline
CID 154378615
4-[2-[4-(dihexylamino)phenyl]ethynyl]-N,N-dihexylaniline
CID 102578786

Frequently Asked Questions

What is the IUPAC name of 4-dimethylazaniumylidene-2-[4-(dioctadecylamino)phenyl]-3-oxocyclobuten-1-olate?
The IUPAC name of 4-dimethylazaniumylidene-2-[4-(dioctadecylamino)phenyl]-3-oxocyclobuten-1-olate (CID 101371952) is 4-dimethylazaniumylidene-2-[4-(dioctadecylamino)phenyl]-3-oxocyclobuten-1-olate.
What is the SMILES notation for 4-dimethylazaniumylidene-2-[4-(dioctadecylamino)phenyl]-3-oxocyclobuten-1-olate?
The canonical SMILES for 4-dimethylazaniumylidene-2-[4-(dioctadecylamino)phenyl]-3-oxocyclobuten-1-olate is CCCCCCCCCCCCCCCCCCN(CCCCCCCCCCCCCCCCCC)c1ccc(-c2c([O-])c(=[N+](C)C)c2=O)cc1.
What is the InChIKey of 4-dimethylazaniumylidene-2-[4-(dioctadecylamino)phenyl]-3-oxocyclobuten-1-olate?
The InChIKey is LLMNBDSGIVEWGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H84N2O2/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-41-50(44-39-37-43(38-40-44)45-47(51)46(48(45)52)49(3)4)42-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h37-40H,5-36,41-42H2,1-4H3.
What are the key properties of 4-dimethylazaniumylidene-2-[4-(dioctadecylamino)phenyl]-3-oxocyclobuten-1-olate?
4-dimethylazaniumylidene-2-[4-(dioctadecylamino)phenyl]-3-oxocyclobuten-1-olate has a molecular weight of 721.21 g/mol, XLogP of 13.02, 36 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-dimethylazaniumylidene-2-[4-(dioctadecylamino)phenyl]-3-oxocyclobuten-1-olate is sourced from PubChem (CID 101371952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).