[dicarboxy-(trioctylazaniumyl)methyl]-trioctylazanium

C51H104N2O4+2 — CID 87561149

IUPAC[dicarboxy-(trioctylazaniumyl)methyl]-trioctylazanium
SMILESCCCCCCCC[N+](CCCCCCCC)(CCCCCCCC)C(C(=O)O)(C(=O)O)[N+](CCCCCCCC)(CCCCCCCC)CCCCCCCC
InChIInChI=1S/C51H102N2O4/c1-7-13-19-25-31-37-43-52(44-38-32-26-20-14-8-2,45-39-33-27-21-15-9-3)51(49(54)55,50(56)57)53(46-40-34-28-22-16-10-4,47-41-35-29-23-17-11-5)48-42-36-30-24-18-12-6/h7-48H2,1-6H3/p+2
InChIKeyYSGOMWPALVXXNH-UHFFFAOYSA-P
MW809.40 g/mol
LogP15.65
Rot. Bonds46

About [dicarboxy-(trioctylazaniumyl)methyl]-trioctylazanium

[dicarboxy-(trioctylazaniumyl)methyl]-trioctylazanium (PubChem CID 87561149) has the molecular formula C51H104N2O4+2 and a molecular weight of 809.40 g/mol. Its IUPAC name is [dicarboxy-(trioctylazaniumyl)methyl]-trioctylazanium.

Molecular Properties

Compound Name[dicarboxy-(trioctylazaniumyl)methyl]-trioctylazanium
PubChem CID87561149
Molecular FormulaC51H104N2O4+2
Molecular Weight809.40 g/mol
Exact Mass808.80
IUPAC Name[dicarboxy-(trioctylazaniumyl)methyl]-trioctylazanium
SMILESCCCCCCCC[N+](CCCCCCCC)(CCCCCCCC)C(C(=O)O)(C(=O)O)[N+](CCCCCCCC)(CCCCCCCC)CCCCCCCC
InChIInChI=1S/C51H102N2O4/c1-7-13-19-25-31-37-43-52(44-38-32-26-20-14-8-2,45-39-33-27-21-15-9-3)51(49(54)55,50(56)57)53(46-40-34-28-22-16-10-4,47-41-35-29-23-17-11-5)48-42-36-30-24-18-12-6/h7-48H2,1-6H3/p+2
InChIKeyYSGOMWPALVXXNH-UHFFFAOYSA-P
XLogP15.65
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds46
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500809.40
LogP ≤ 515.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

[dicarboxy-(tripentylazaniumyl)methyl]-tripentylazanium
CID 87560991
3-carboxypentan-3-yl-dimethyl-nonadecylazanium
CID 23028156
(9-octanoyl-8,10-dioxoheptadecan-9-yl)-trioctylazanium chloride
CID 141086922
acetic acid;didecyl(dimethyl)azanium
CID 87374171
acetic acid;nonane
CID 174272180
acetic acid;decane
CID 172853582
icosane;oxalic acid
CID 175691290
2-amino-2-octadecylicosanoic acid
CID 18935913
carbonic acid;bis(hexane)
CID 173367789
octadecane-1,1,1-tricarboxylic acid
CID 57231234
2-hydroxy-2-methylheptadecanoic acid
CID 19591844
triacontane-1,1,1-tricarboxylic acid
CID 141175641

Frequently Asked Questions

What is the IUPAC name of [dicarboxy-(trioctylazaniumyl)methyl]-trioctylazanium?
The IUPAC name of [dicarboxy-(trioctylazaniumyl)methyl]-trioctylazanium (CID 87561149) is [dicarboxy-(trioctylazaniumyl)methyl]-trioctylazanium.
What is the SMILES notation for [dicarboxy-(trioctylazaniumyl)methyl]-trioctylazanium?
The canonical SMILES for [dicarboxy-(trioctylazaniumyl)methyl]-trioctylazanium is CCCCCCCC[N+](CCCCCCCC)(CCCCCCCC)C(C(=O)O)(C(=O)O)[N+](CCCCCCCC)(CCCCCCCC)CCCCCCCC.
What is the InChIKey of [dicarboxy-(trioctylazaniumyl)methyl]-trioctylazanium?
The InChIKey is YSGOMWPALVXXNH-UHFFFAOYSA-P. The full InChI is InChI=1S/C51H102N2O4/c1-7-13-19-25-31-37-43-52(44-38-32-26-20-14-8-2,45-39-33-27-21-15-9-3)51(49(54)55,50(56)57)53(46-40-34-28-22-16-10-4,47-41-35-29-23-17-11-5)48-42-36-30-24-18-12-6/h7-48H2,1-6H3/p+2.
What are the key properties of [dicarboxy-(trioctylazaniumyl)methyl]-trioctylazanium?
[dicarboxy-(trioctylazaniumyl)methyl]-trioctylazanium has a molecular weight of 809.40 g/mol, XLogP of 15.65, 46 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [dicarboxy-(trioctylazaniumyl)methyl]-trioctylazanium is sourced from PubChem (CID 87561149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).