dimethyl-bis[2-(4,8,12-trimethyltridecanoyloxy)ethyl]azanium

C38H76NO4+ — CID 58133426

IUPACdimethyl-bis[2-(4,8,12-trimethyltridecanoyloxy)ethyl]azanium
SMILESCC(C)CCCC(C)CCCC(C)CCC(=O)OCC[N+](C)(C)CCOC(=O)CCC(C)CCCC(C)CCCC(C)C
InChIInChI=1S/C38H76NO4/c1-31(2)15-11-17-33(5)19-13-21-35(7)23-25-37(40)42-29-27-39(9,10)28-30-43-38(41)26-24-36(8)22-14-20-34(6)18-12-16-32(3)4/h31-36H,11-30H2,1-10H3/q+1
InChIKeyMVEQLDVPDFBQRL-UHFFFAOYSA-N
MW611.03 g/mol
LogP10.25
Rot. Bonds28

About dimethyl-bis[2-(4,8,12-trimethyltridecanoyloxy)ethyl]azanium

dimethyl-bis[2-(4,8,12-trimethyltridecanoyloxy)ethyl]azanium (PubChem CID 58133426) has the molecular formula C38H76NO4+ and a molecular weight of 611.03 g/mol. Its IUPAC name is dimethyl-bis[2-(4,8,12-trimethyltridecanoyloxy)ethyl]azanium.

Molecular Properties

Compound Namedimethyl-bis[2-(4,8,12-trimethyltridecanoyloxy)ethyl]azanium
PubChem CID58133426
Molecular FormulaC38H76NO4+
Molecular Weight611.03 g/mol
Exact Mass610.58
IUPAC Namedimethyl-bis[2-(4,8,12-trimethyltridecanoyloxy)ethyl]azanium
SMILESCC(C)CCCC(C)CCCC(C)CCC(=O)OCC[N+](C)(C)CCOC(=O)CCC(C)CCCC(C)CCCC(C)C
InChIInChI=1S/C38H76NO4/c1-31(2)15-11-17-33(5)19-13-21-35(7)23-25-37(40)42-29-27-39(9,10)28-30-43-38(41)26-24-36(8)22-14-20-34(6)18-12-16-32(3)4/h31-36H,11-30H2,1-10H3/q+1
InChIKeyMVEQLDVPDFBQRL-UHFFFAOYSA-N
XLogP10.25
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds28
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.03
LogP ≤ 510.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

bis[2-(4,8-dimethylnonanoyloxy)ethyl]-dimethylazanium;bis[2-(3-ethyl-7,11-dimethyldodecanoyl)oxyethyl]-dimethylazanium;bis[2-(3-ethyl-7-methyloctanoyl)oxyethyl]-dimethylazanium;bis[2-(3-ethyl-7,11,15-trimethylhexadecanoyl)oxyethyl]-dimethylazanium;dimethyl-bis[2-(4,8,12,16-tetramethylheptadecanoyloxy)ethyl]azanium;dimethyl-bis[2-(4,8,12-trimethyltridecanoyloxy)ethyl]azanium
CID 159266938
bis(5-methylhexyl) 4-methylicosanedioate
CID 87117608
bis(5-methylhexyl) 4-methylpentadecanedioate
CID 87116490
3,7-dimethyloctyl pentanoate
CID 3022687
[(3R)-3,7-dimethyloctyl] octadecanoate
CID 98525173
3,7,11,15-tetramethylhexadecyl octanoate
CID 87585610
12-methyltridecyl 4-methylpentanoate
CID 175056359
15-methylhexadecyl 4-methylpentanoate
CID 175048377
7-O-(3,7-dimethyloctyl) 1-O-octyl heptanedioate
CID 91718434
methyl (4S)-4,13-dimethyltetradecanoate
CID 169491618
methyl 4,11-dimethyldodecanoate
CID 139586473
dipropyl 4-methylpentadecanedioate
CID 87116184

Frequently Asked Questions

What is the IUPAC name of dimethyl-bis[2-(4,8,12-trimethyltridecanoyloxy)ethyl]azanium?
The IUPAC name of dimethyl-bis[2-(4,8,12-trimethyltridecanoyloxy)ethyl]azanium (CID 58133426) is dimethyl-bis[2-(4,8,12-trimethyltridecanoyloxy)ethyl]azanium.
What is the SMILES notation for dimethyl-bis[2-(4,8,12-trimethyltridecanoyloxy)ethyl]azanium?
The canonical SMILES for dimethyl-bis[2-(4,8,12-trimethyltridecanoyloxy)ethyl]azanium is CC(C)CCCC(C)CCCC(C)CCC(=O)OCC[N+](C)(C)CCOC(=O)CCC(C)CCCC(C)CCCC(C)C.
What is the InChIKey of dimethyl-bis[2-(4,8,12-trimethyltridecanoyloxy)ethyl]azanium?
The InChIKey is MVEQLDVPDFBQRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H76NO4/c1-31(2)15-11-17-33(5)19-13-21-35(7)23-25-37(40)42-29-27-39(9,10)28-30-43-38(41)26-24-36(8)22-14-20-34(6)18-12-16-32(3)4/h31-36H,11-30H2,1-10H3/q+1.
What are the key properties of dimethyl-bis[2-(4,8,12-trimethyltridecanoyloxy)ethyl]azanium?
dimethyl-bis[2-(4,8,12-trimethyltridecanoyloxy)ethyl]azanium has a molecular weight of 611.03 g/mol, XLogP of 10.25, 28 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl-bis[2-(4,8,12-trimethyltridecanoyloxy)ethyl]azanium is sourced from PubChem (CID 58133426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).