bis(didodecyl(diethyl)azanium);hexanedioate

C62H128N2O4 — CID 139963461

IUPACbis(didodecyl(diethyl)azanium);hexanedioate
SMILESCCCCCCCCCCCC[N+](CC)(CC)CCCCCCCCCCCC.CCCCCCCCCCCC[N+](CC)(CC)CCCCCCCCCCCC.O=C([O-])CCCCC(=O)[O-]
InChIInChI=1S/2C28H60N.C6H10O4/c2*1-5-9-11-13-15-17-19-21-23-25-27-29(7-3,8-4)28-26-24-22-20-18-16-14-12-10-6-2;7-5(8)3-1-2-4-6(9)10/h2*5-28H2,1-4H3;1-4H2,(H,7,8)(H,9,10)/q2*+1;/p-2
InChIKeyHIYZMOFSPADTKZ-UHFFFAOYSA-L
MW965.72 g/mol
LogP17.42
Rot. Bonds53

About bis(didodecyl(diethyl)azanium);hexanedioate

bis(didodecyl(diethyl)azanium);hexanedioate (PubChem CID 139963461) has the molecular formula C62H128N2O4 and a molecular weight of 965.72 g/mol. Its IUPAC name is bis(didodecyl(diethyl)azanium);hexanedioate.

Molecular Properties

Compound Namebis(didodecyl(diethyl)azanium);hexanedioate
PubChem CID139963461
Molecular FormulaC62H128N2O4
Molecular Weight965.72 g/mol
Exact Mass964.99
IUPAC Namebis(didodecyl(diethyl)azanium);hexanedioate
SMILESCCCCCCCCCCCC[N+](CC)(CC)CCCCCCCCCCCC.CCCCCCCCCCCC[N+](CC)(CC)CCCCCCCCCCCC.O=C([O-])CCCCC(=O)[O-]
InChIInChI=1S/2C28H60N.C6H10O4/c2*1-5-9-11-13-15-17-19-21-23-25-27-29(7-3,8-4)28-26-24-22-20-18-16-14-12-10-6-2;7-5(8)3-1-2-4-6(9)10/h2*5-28H2,1-4H3;1-4H2,(H,7,8)(H,9,10)/q2*+1;/p-2
InChIKeyHIYZMOFSPADTKZ-UHFFFAOYSA-L
XLogP17.42
TPSA80.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds53
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500965.72
LogP ≤ 517.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-[diethyl(hexadecyl)azaniumyl]pentanoate
CID 88739288
3-[diethyl(hexadecyl)azaniumyl]propanoate
CID 18764665
19-(tributylazaniumyl)nonadecanoate
CID 172767534
10-(tributylazaniumyl)decanoate
CID 172737661
(Z)-octadec-9-enoate;tetraoctylazanium
CID 118289722
CID 23623890
CID 23623890
octadecanoate
CID 3033836
bis(octadecanoate);platinum(2+)
CID 87233709
6-hydroxyhexanoate;tetrabutylazanium
CID 156828244
dihexadecyl(dimethyl)azanium;dodecanoate
CID 18702866
8-[decyl(dimethyl)azaniumyl]octanoate
CID 175686111
dimethyl(dioctadecyl)azanium;dodecanoate
CID 20560140

Frequently Asked Questions

What is the IUPAC name of bis(didodecyl(diethyl)azanium);hexanedioate?
The IUPAC name of bis(didodecyl(diethyl)azanium);hexanedioate (CID 139963461) is bis(didodecyl(diethyl)azanium);hexanedioate.
What is the SMILES notation for bis(didodecyl(diethyl)azanium);hexanedioate?
The canonical SMILES for bis(didodecyl(diethyl)azanium);hexanedioate is CCCCCCCCCCCC[N+](CC)(CC)CCCCCCCCCCCC.CCCCCCCCCCCC[N+](CC)(CC)CCCCCCCCCCCC.O=C([O-])CCCCC(=O)[O-].
What is the InChIKey of bis(didodecyl(diethyl)azanium);hexanedioate?
The InChIKey is HIYZMOFSPADTKZ-UHFFFAOYSA-L. The full InChI is InChI=1S/2C28H60N.C6H10O4/c2*1-5-9-11-13-15-17-19-21-23-25-27-29(7-3,8-4)28-26-24-22-20-18-16-14-12-10-6-2;7-5(8)3-1-2-4-6(9)10/h2*5-28H2,1-4H3;1-4H2,(H,7,8)(H,9,10)/q2*+1;/p-2.
What are the key properties of bis(didodecyl(diethyl)azanium);hexanedioate?
bis(didodecyl(diethyl)azanium);hexanedioate has a molecular weight of 965.72 g/mol, XLogP of 17.42, 53 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(didodecyl(diethyl)azanium);hexanedioate is sourced from PubChem (CID 139963461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).