bis(trimethyl(tetradecyl)azanium);carbonate

C35H76N2O3 — CID 118467100

IUPACbis(trimethyl(tetradecyl)azanium);carbonate
SMILESCCCCCCCCCCCCCC[N+](C)(C)C.CCCCCCCCCCCCCC[N+](C)(C)C.O=C([O-])[O-]
InChIInChI=1S/2C17H38N.CH2O3/c2*1-5-6-7-8-9-10-11-12-13-14-15-16-17-18(2,3)4;2-1(3)4/h2*5-17H2,1-4H3;(H2,2,3,4)/q2*+1;/p-2
InChIKeyDKGUUOOCVIAVDV-UHFFFAOYSA-L
MW573.00 g/mol
LogP8.34
Rot. Bonds26

About bis(trimethyl(tetradecyl)azanium);carbonate

bis(trimethyl(tetradecyl)azanium);carbonate (PubChem CID 118467100) has the molecular formula C35H76N2O3 and a molecular weight of 573.00 g/mol. Its IUPAC name is bis(trimethyl(tetradecyl)azanium);carbonate.

Molecular Properties

Compound Namebis(trimethyl(tetradecyl)azanium);carbonate
PubChem CID118467100
Molecular FormulaC35H76N2O3
Molecular Weight573.00 g/mol
Exact Mass572.59
IUPAC Namebis(trimethyl(tetradecyl)azanium);carbonate
SMILESCCCCCCCCCCCCCC[N+](C)(C)C.CCCCCCCCCCCCCC[N+](C)(C)C.O=C([O-])[O-]
InChIInChI=1S/2C17H38N.CH2O3/c2*1-5-6-7-8-9-10-11-12-13-14-15-16-17-18(2,3)4;2-1(3)4/h2*5-17H2,1-4H3;(H2,2,3,4)/q2*+1;/p-2
InChIKeyDKGUUOOCVIAVDV-UHFFFAOYSA-L
XLogP8.34
TPSA63.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds26
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.00
LogP ≤ 58.34
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(hexadecyl(trimethyl)azanium);carbonate
CID 15617077
trimethyl(undecyl)azanium acetate
CID 174998472
hexanoate;trimethyl(nonyl)azanium
CID 139992279
trimethyl(tetradecyl)azanium
CID 14251
trimethyl(pentatriacontyl)azanium
CID 118223294
trimethyl(nonatetracontyl)azanium
CID 118223275
tris(decyl(trimethyl)azanium);phosphate
CID 141403839
tris(trimethyl(undecyl)azanium);phosphate
CID 175157194
hexadecyl(trimethyl)azanium;methanol;bromide
CID 160928079
hexadecyl(trimethyl)azanium hypobromite
CID 165160338
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(trimethyl(tetradecyl)azanium);carbonate?
The IUPAC name of bis(trimethyl(tetradecyl)azanium);carbonate (CID 118467100) is bis(trimethyl(tetradecyl)azanium);carbonate.
What is the SMILES notation for bis(trimethyl(tetradecyl)azanium);carbonate?
The canonical SMILES for bis(trimethyl(tetradecyl)azanium);carbonate is CCCCCCCCCCCCCC[N+](C)(C)C.CCCCCCCCCCCCCC[N+](C)(C)C.O=C([O-])[O-].
What is the InChIKey of bis(trimethyl(tetradecyl)azanium);carbonate?
The InChIKey is DKGUUOOCVIAVDV-UHFFFAOYSA-L. The full InChI is InChI=1S/2C17H38N.CH2O3/c2*1-5-6-7-8-9-10-11-12-13-14-15-16-17-18(2,3)4;2-1(3)4/h2*5-17H2,1-4H3;(H2,2,3,4)/q2*+1;/p-2.
What are the key properties of bis(trimethyl(tetradecyl)azanium);carbonate?
bis(trimethyl(tetradecyl)azanium);carbonate has a molecular weight of 573.00 g/mol, XLogP of 8.34, 26 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for bis(trimethyl(tetradecyl)azanium);carbonate is sourced from PubChem (CID 118467100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).