ethyl N-propan-2-ylcarbamate;tetrabutylazanium

C22H49N2O2+ — CID 174855037

IUPACethyl N-propan-2-ylcarbamate;tetrabutylazanium
SMILESCCCC[N+](CCCC)(CCCC)CCCC.CCOC(=O)NC(C)C
InChIInChI=1S/C16H36N.C6H13NO2/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;1-4-9-6(8)7-5(2)3/h5-16H2,1-4H3;5H,4H2,1-3H3,(H,7,8)/q+1;
InChIKeyRRDMFXLBUFPCIF-UHFFFAOYSA-N
MW373.65 g/mol
LogP6.14
Rot. Bonds14

About ethyl N-propan-2-ylcarbamate;tetrabutylazanium

ethyl N-propan-2-ylcarbamate;tetrabutylazanium (PubChem CID 174855037) has the molecular formula C22H49N2O2+ and a molecular weight of 373.65 g/mol. Its IUPAC name is ethyl N-propan-2-ylcarbamate;tetrabutylazanium.

Molecular Properties

Compound Nameethyl N-propan-2-ylcarbamate;tetrabutylazanium
PubChem CID174855037
Molecular FormulaC22H49N2O2+
Molecular Weight373.65 g/mol
Exact Mass373.38
IUPAC Nameethyl N-propan-2-ylcarbamate;tetrabutylazanium
SMILESCCCC[N+](CCCC)(CCCC)CCCC.CCOC(=O)NC(C)C
InChIInChI=1S/C16H36N.C6H13NO2/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;1-4-9-6(8)7-5(2)3/h5-16H2,1-4H3;5H,4H2,1-3H3,(H,7,8)/q+1;
InChIKeyRRDMFXLBUFPCIF-UHFFFAOYSA-N
XLogP6.14
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.65
LogP ≤ 56.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

ethyl N-propan-2-ylcarbamate;hydrochloride
CID 23364233
ethyl N-propan-2-ylcarbamate;propan-2-yl N-propan-2-ylcarbamate
CID 167448544
pentadecan-6-yl N-propan-2-ylcarbamate
CID 87949902
ethyl N-[(4S)-2-methyl-5-oxononan-4-yl]carbamate
CID 100966373
tetrabutylazanium;urea;bromide
CID 158111645
ethyl N-[(2S)-1-amino-1-oxopropan-2-yl]carbamate
CID 130166517
ethyl N-[(2S)-3-oxobutan-2-yl]carbamate
CID 15726645
decyl 2-(ethoxycarbonylamino)-4-methylpentanoate
CID 6424356
2-hydroxypropanoate;tetrabutylazanium
CID 15404302
octadecyl 2-(ethoxycarbonylamino)hexanoate
CID 91723081
pentadecyl 2-(ethoxycarbonylamino)hexanoate
CID 91723089
tetradecyl 2-(ethoxycarbonylamino)pentanoate
CID 91718836

Frequently Asked Questions

What is the IUPAC name of ethyl N-propan-2-ylcarbamate;tetrabutylazanium?
The IUPAC name of ethyl N-propan-2-ylcarbamate;tetrabutylazanium (CID 174855037) is ethyl N-propan-2-ylcarbamate;tetrabutylazanium.
What is the SMILES notation for ethyl N-propan-2-ylcarbamate;tetrabutylazanium?
The canonical SMILES for ethyl N-propan-2-ylcarbamate;tetrabutylazanium is CCCC[N+](CCCC)(CCCC)CCCC.CCOC(=O)NC(C)C.
What is the InChIKey of ethyl N-propan-2-ylcarbamate;tetrabutylazanium?
The InChIKey is RRDMFXLBUFPCIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H36N.C6H13NO2/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;1-4-9-6(8)7-5(2)3/h5-16H2,1-4H3;5H,4H2,1-3H3,(H,7,8)/q+1;.
What are the key properties of ethyl N-propan-2-ylcarbamate;tetrabutylazanium?
ethyl N-propan-2-ylcarbamate;tetrabutylazanium has a molecular weight of 373.65 g/mol, XLogP of 6.14, 14 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-propan-2-ylcarbamate;tetrabutylazanium is sourced from PubChem (CID 174855037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).