bis(tributyl(2-methylpropyl)azanium);carbonate

C33H72N2O3 — CID 175421775

IUPACbis(tributyl(2-methylpropyl)azanium);carbonate
SMILESCCCC[N+](CCCC)(CCCC)CC(C)C.CCCC[N+](CCCC)(CCCC)CC(C)C.O=C([O-])[O-]
InChIInChI=1S/2C16H36N.CH2O3/c2*1-6-9-12-17(13-10-7-2,14-11-8-3)15-16(4)5;2-1(3)4/h2*16H,6-15H2,1-5H3;(H2,2,3,4)/q2*+1;/p-2
InChIKeyLGPRZASDRCKSRH-UHFFFAOYSA-L
MW544.95 g/mol
LogP7.27
Rot. Bonds22

About bis(tributyl(2-methylpropyl)azanium);carbonate

bis(tributyl(2-methylpropyl)azanium);carbonate (PubChem CID 175421775) has the molecular formula C33H72N2O3 and a molecular weight of 544.95 g/mol. Its IUPAC name is bis(tributyl(2-methylpropyl)azanium);carbonate.

Molecular Properties

Compound Namebis(tributyl(2-methylpropyl)azanium);carbonate
PubChem CID175421775
Molecular FormulaC33H72N2O3
Molecular Weight544.95 g/mol
Exact Mass544.55
IUPAC Namebis(tributyl(2-methylpropyl)azanium);carbonate
SMILESCCCC[N+](CCCC)(CCCC)CC(C)C.CCCC[N+](CCCC)(CCCC)CC(C)C.O=C([O-])[O-]
InChIInChI=1S/2C16H36N.CH2O3/c2*1-6-9-12-17(13-10-7-2,14-11-8-3)15-16(4)5;2-1(3)4/h2*16H,6-15H2,1-5H3;(H2,2,3,4)/q2*+1;/p-2
InChIKeyLGPRZASDRCKSRH-UHFFFAOYSA-L
XLogP7.27
TPSA63.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds22
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.95
LogP ≤ 57.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

bis(tetrabutylazanium);carbonate
CID 14746847
bis(butyl(triethyl)azanium);carbonate
CID 87364297
2-hydroxypropanoate;tetrabutylazanium
CID 15404302
ethyl-dihexyl-(2-methylpropyl)azanium
CID 87480234
potassium;(E)-but-2-enedioate;tetrabutylazanium
CID 87375823
tributyl-(2-hydroxy-4-oxopentyl)azanium
CID 129177890
(2S)-2-amino-3-hydroxypropanoate;tetrabutylazanium
CID 129151381
19-(tributylazaniumyl)nonadecanoate
CID 172767534
10-(tributylazaniumyl)decanoate
CID 172737661
butyl-bis(2-methylpropyl)-prop-2-enoylazanium
CID 87269199
tetrabutylazanium;urea;bromide
CID 158111645
butyl(triethyl)azanium;2-methylprop-2-enoate
CID 139889730

Frequently Asked Questions

What is the IUPAC name of bis(tributyl(2-methylpropyl)azanium);carbonate?
The IUPAC name of bis(tributyl(2-methylpropyl)azanium);carbonate (CID 175421775) is bis(tributyl(2-methylpropyl)azanium);carbonate.
What is the SMILES notation for bis(tributyl(2-methylpropyl)azanium);carbonate?
The canonical SMILES for bis(tributyl(2-methylpropyl)azanium);carbonate is CCCC[N+](CCCC)(CCCC)CC(C)C.CCCC[N+](CCCC)(CCCC)CC(C)C.O=C([O-])[O-].
What is the InChIKey of bis(tributyl(2-methylpropyl)azanium);carbonate?
The InChIKey is LGPRZASDRCKSRH-UHFFFAOYSA-L. The full InChI is InChI=1S/2C16H36N.CH2O3/c2*1-6-9-12-17(13-10-7-2,14-11-8-3)15-16(4)5;2-1(3)4/h2*16H,6-15H2,1-5H3;(H2,2,3,4)/q2*+1;/p-2.
What are the key properties of bis(tributyl(2-methylpropyl)azanium);carbonate?
bis(tributyl(2-methylpropyl)azanium);carbonate has a molecular weight of 544.95 g/mol, XLogP of 7.27, 22 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for bis(tributyl(2-methylpropyl)azanium);carbonate is sourced from PubChem (CID 175421775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).