CID 88947493

C39H81BN3O+ — CID 88947493

IUPAC—
SMILES[B]C[N+](C)(C)CCCNC(=O)N(CCCCCCCCCCCCCCCC)CCCCCCCCCCCCCCCC
InChIInChI=1S/C39H80BN3O/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-35-42(39(44)41-34-33-37-43(3,4)38-40)36-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h5-38H2,1-4H3/p+1
InChIKeyGZAZSUBPZOVFQM-UHFFFAOYSA-O
MW618.91 g/mol
LogP11.55
Rot. Bonds35

About CID 88947493

CID 88947493 (PubChem CID 88947493) has the molecular formula C39H81BN3O+ and a molecular weight of 618.91 g/mol.

Molecular Properties

Compound NameCID 88947493
PubChem CID88947493
Molecular FormulaC39H81BN3O+
Molecular Weight618.91 g/mol
Exact Mass618.65
IUPAC Name—
SMILES[B]C[N+](C)(C)CCCNC(=O)N(CCCCCCCCCCCCCCCC)CCCCCCCCCCCCCCCC
InChIInChI=1S/C39H80BN3O/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-35-42(39(44)41-34-33-37-43(3,4)38-40)36-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h5-38H2,1-4H3/p+1
InChIKeyGZAZSUBPZOVFQM-UHFFFAOYSA-O
XLogP11.55
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds35
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.91
LogP ≤ 511.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1,1,3-tri(undecyl)urea
CID 168918847
methane;1,1,3-trioctylurea
CID 163789497
3-hexadecyl-1-(2-hydroxyethyl)-1-octadecylurea
CID 88673978
1-octyl-1,3-dipropylurea
CID 87897947
2-[2-[hexadecylcarbamoyl(undecyl)amino]ethoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 13282813
[2-[3-(dimethylamino)propylamino]-2-oxoethyl]-dimethyl-octadecylazanium
CID 139878263
1,3-diheptyl-1-(hexylcarbamoyl)urea
CID 89190547
2-[hydroxy-[2-[octadec-9-enylcarbamoyl(undecyl)amino]ethoxy]phosphoryl]oxyethyl-trimethylazanium
CID 54390687
[2-[3-(dimethylamino)propylamino]-2-oxoethyl]-dimethyl-octadecylazanium chloride
CID 139878262
dimethyl-[3-(octadecanoylamino)propyl]-octadecylazanium
CID 22757067
[2-[6-[[2-[dimethyl(octyl)azaniumyl]acetyl]amino]hexylamino]-2-oxoethyl]-dimethyl-octylazanium
CID 122212878
12-[dimethyl-[2-(octylamino)-2-oxoethyl]azaniumyl]dodecyl-dimethyl-[2-(octylamino)-2-oxoethyl]azanium
CID 134154384

Frequently Asked Questions

What is the IUPAC name of CID 88947493?
The IUPAC name of CID 88947493 (CID 88947493) is not available.
What is the SMILES notation for CID 88947493?
The canonical SMILES for CID 88947493 is [B]C[N+](C)(C)CCCNC(=O)N(CCCCCCCCCCCCCCCC)CCCCCCCCCCCCCCCC.
What is the InChIKey of CID 88947493?
The InChIKey is GZAZSUBPZOVFQM-UHFFFAOYSA-O. The full InChI is InChI=1S/C39H80BN3O/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-35-42(39(44)41-34-33-37-43(3,4)38-40)36-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h5-38H2,1-4H3/p+1.
What are the key properties of CID 88947493?
CID 88947493 has a molecular weight of 618.91 g/mol, XLogP of 11.55, 35 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 88947493 is sourced from PubChem (CID 88947493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).