azane;bis(barium(2+));hydride;bis(octadecanoic acid);undec-10-enoic acid

C47H102Ba2N2O6 — CID 173307096

IUPACazane;bis(barium(2+));hydride;bis(octadecanoic acid);undec-10-enoic acid
SMILESC=CCCCCCCCCC(=O)O.CCCCCCCCCCCCCCCCCC(=O)O.CCCCCCCCCCCCCCCCCC(=O)O.N.N.[Ba+2].[Ba+2].[H-].[H-].[H-].[H-]
InChIInChI=1S/2C18H36O2.C11H20O2.2Ba.2H3N.4H/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;1-2-3-4-5-6-7-8-9-10-11(12)13;;;;;;;;/h2*2-17H2,1H3,(H,19,20);2H,1,3-10H2,(H,12,13);;;2*1H3;;;;/q;;;2*+2;;;4*-1
InChIKeyTUDGCGVMHNSLIP-UHFFFAOYSA-N
MW1066.00 g/mol
LogP16.06
Rot. Bonds41

About azane;bis(barium(2+));hydride;bis(octadecanoic acid);undec-10-enoic acid

azane;bis(barium(2+));hydride;bis(octadecanoic acid);undec-10-enoic acid (PubChem CID 173307096) has the molecular formula C47H102Ba2N2O6 and a molecular weight of 1066.00 g/mol. Its IUPAC name is azane;bis(barium(2+));hydride;bis(octadecanoic acid);undec-10-enoic acid.

Molecular Properties

Compound Nameazane;bis(barium(2+));hydride;bis(octadecanoic acid);undec-10-enoic acid
PubChem CID173307096
Molecular FormulaC47H102Ba2N2O6
Molecular Weight1066.00 g/mol
Exact Mass1066.58
IUPAC Nameazane;bis(barium(2+));hydride;bis(octadecanoic acid);undec-10-enoic acid
SMILESC=CCCCCCCCCC(=O)O.CCCCCCCCCCCCCCCCCC(=O)O.CCCCCCCCCCCCCCCCCC(=O)O.N.N.[Ba+2].[Ba+2].[H-].[H-].[H-].[H-]
InChIInChI=1S/2C18H36O2.C11H20O2.2Ba.2H3N.4H/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;1-2-3-4-5-6-7-8-9-10-11(12)13;;;;;;;;/h2*2-17H2,1H3,(H,19,20);2H,1,3-10H2,(H,12,13);;;2*1H3;;;;/q;;;2*+2;;;4*-1
InChIKeyTUDGCGVMHNSLIP-UHFFFAOYSA-N
XLogP16.06
TPSA181.90 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds41
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001066.00
LogP ≤ 516.06
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

dec-1-ene;dec-9-enoic acid
CID 87497067
carbon dioxide;dodecanoic acid;undec-1-ene
CID 169429904
heptanal;undec-10-enoic acid
CID 118865645
tritriacont-32-enoic acid
CID 54063641
octadec-17-enoic acid
CID 5312444
nonadec-18-enoic acid
CID 543857
hept-6-enoic acid;undec-10-enoic acid
CID 87675195
barium(2+);hydride;tridecanoic acid
CID 174792677
formaldehyde;octadec-9-enoic acid
CID 159210703
pentacos-1-en-11-one
CID 21420755
tricos-1-en-11-one
CID 146680996
pentadec-14-en-7-one
CID 11528685

Frequently Asked Questions

What is the IUPAC name of azane;bis(barium(2+));hydride;bis(octadecanoic acid);undec-10-enoic acid?
The IUPAC name of azane;bis(barium(2+));hydride;bis(octadecanoic acid);undec-10-enoic acid (CID 173307096) is azane;bis(barium(2+));hydride;bis(octadecanoic acid);undec-10-enoic acid.
What is the SMILES notation for azane;bis(barium(2+));hydride;bis(octadecanoic acid);undec-10-enoic acid?
The canonical SMILES for azane;bis(barium(2+));hydride;bis(octadecanoic acid);undec-10-enoic acid is C=CCCCCCCCCC(=O)O.CCCCCCCCCCCCCCCCCC(=O)O.CCCCCCCCCCCCCCCCCC(=O)O.N.N.[Ba+2].[Ba+2].[H-].[H-].[H-].[H-].
What is the InChIKey of azane;bis(barium(2+));hydride;bis(octadecanoic acid);undec-10-enoic acid?
The InChIKey is TUDGCGVMHNSLIP-UHFFFAOYSA-N. The full InChI is InChI=1S/2C18H36O2.C11H20O2.2Ba.2H3N.4H/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;1-2-3-4-5-6-7-8-9-10-11(12)13;;;;;;;;/h2*2-17H2,1H3,(H,19,20);2H,1,3-10H2,(H,12,13);;;2*1H3;;;;/q;;;2*+2;;;4*-1.
What are the key properties of azane;bis(barium(2+));hydride;bis(octadecanoic acid);undec-10-enoic acid?
azane;bis(barium(2+));hydride;bis(octadecanoic acid);undec-10-enoic acid has a molecular weight of 1066.00 g/mol, XLogP of 16.06, 41 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for azane;bis(barium(2+));hydride;bis(octadecanoic acid);undec-10-enoic acid is sourced from PubChem (CID 173307096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).