bis(hexadecyl(trimethyl)azanium);carbonate

C39H84N2O3 — CID 15617077

IUPACbis(hexadecyl(trimethyl)azanium);carbonate
SMILESCCCCCCCCCCCCCCCC[N+](C)(C)C.CCCCCCCCCCCCCCCC[N+](C)(C)C.O=C([O-])[O-]
InChIInChI=1S/2C19H42N.CH2O3/c2*1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(2,3)4;2-1(3)4/h2*5-19H2,1-4H3;(H2,2,3,4)/q2*+1;/p-2
InChIKeyUZLANKRGXIJVHI-UHFFFAOYSA-L
MW629.11 g/mol
LogP9.90
Rot. Bonds30

About bis(hexadecyl(trimethyl)azanium);carbonate

bis(hexadecyl(trimethyl)azanium);carbonate (PubChem CID 15617077) has the molecular formula C39H84N2O3 and a molecular weight of 629.11 g/mol. Its IUPAC name is bis(hexadecyl(trimethyl)azanium);carbonate.

Molecular Properties

Compound Namebis(hexadecyl(trimethyl)azanium);carbonate
PubChem CID15617077
Molecular FormulaC39H84N2O3
Molecular Weight629.11 g/mol
Exact Mass628.65
IUPAC Namebis(hexadecyl(trimethyl)azanium);carbonate
SMILESCCCCCCCCCCCCCCCC[N+](C)(C)C.CCCCCCCCCCCCCCCC[N+](C)(C)C.O=C([O-])[O-]
InChIInChI=1S/2C19H42N.CH2O3/c2*1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(2,3)4;2-1(3)4/h2*5-19H2,1-4H3;(H2,2,3,4)/q2*+1;/p-2
InChIKeyUZLANKRGXIJVHI-UHFFFAOYSA-L
XLogP9.90
TPSA63.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds30
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.11
LogP ≤ 59.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

bis(trimethyl(tetradecyl)azanium);carbonate
CID 118467100
trimethyl(undecyl)azanium acetate
CID 174998472
hexanoate;trimethyl(nonyl)azanium
CID 139992279
trimethyl(nonatetracontyl)azanium
CID 118223275
trimethyl(tetradecyl)azanium
CID 14251
trimethyl(pentatriacontyl)azanium
CID 118223294
tris(decyl(trimethyl)azanium);phosphate
CID 141403839
tris(trimethyl(undecyl)azanium);phosphate
CID 175157194
hexadecyl(trimethyl)azanium hypobromite
CID 165160338
hexadecyl(trimethyl)azanium;methanol;bromide
CID 160928079
hexyl(trimethyl)azanium;hydrogen sulfate
CID 44721199
disodium;N,N-dimethyldodecan-1-amine oxide;carbonate
CID 160692899

Frequently Asked Questions

What is the IUPAC name of bis(hexadecyl(trimethyl)azanium);carbonate?
The IUPAC name of bis(hexadecyl(trimethyl)azanium);carbonate (CID 15617077) is bis(hexadecyl(trimethyl)azanium);carbonate.
What is the SMILES notation for bis(hexadecyl(trimethyl)azanium);carbonate?
The canonical SMILES for bis(hexadecyl(trimethyl)azanium);carbonate is CCCCCCCCCCCCCCCC[N+](C)(C)C.CCCCCCCCCCCCCCCC[N+](C)(C)C.O=C([O-])[O-].
What is the InChIKey of bis(hexadecyl(trimethyl)azanium);carbonate?
The InChIKey is UZLANKRGXIJVHI-UHFFFAOYSA-L. The full InChI is InChI=1S/2C19H42N.CH2O3/c2*1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(2,3)4;2-1(3)4/h2*5-19H2,1-4H3;(H2,2,3,4)/q2*+1;/p-2.
What are the key properties of bis(hexadecyl(trimethyl)azanium);carbonate?
bis(hexadecyl(trimethyl)azanium);carbonate has a molecular weight of 629.11 g/mol, XLogP of 9.90, 30 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for bis(hexadecyl(trimethyl)azanium);carbonate is sourced from PubChem (CID 15617077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).