N-butylcarbamate;bis(2-hydroxyethyl(trimethyl)azanium);iodide

C15H38IN3O4 — CID 57351981

IUPACN-butylcarbamate;bis(2-hydroxyethyl(trimethyl)azanium);iodide
SMILESCCCCNC(=O)[O-].C[N+](C)(C)CCO.C[N+](C)(C)CCO.[I-]
InChIInChI=1S/C5H11NO2.2C5H14NO.HI/c1-2-3-4-6-5(7)8;2*1-6(2,3)4-5-7;/h6H,2-4H2,1H3,(H,7,8);2*7H,4-5H2,1-3H3;1H/q;2*+1;/p-2
InChIKeyURHWAZKGSUYBEX-UHFFFAOYSA-L
MW451.39 g/mol
LogP-3.91
Rot. Bonds7

About N-butylcarbamate;bis(2-hydroxyethyl(trimethyl)azanium);iodide

N-butylcarbamate;bis(2-hydroxyethyl(trimethyl)azanium);iodide (PubChem CID 57351981) has the molecular formula C15H38IN3O4 and a molecular weight of 451.39 g/mol. Its IUPAC name is N-butylcarbamate;bis(2-hydroxyethyl(trimethyl)azanium);iodide.

Molecular Properties

Compound NameN-butylcarbamate;bis(2-hydroxyethyl(trimethyl)azanium);iodide
PubChem CID57351981
Molecular FormulaC15H38IN3O4
Molecular Weight451.39 g/mol
Exact Mass451.19
IUPAC NameN-butylcarbamate;bis(2-hydroxyethyl(trimethyl)azanium);iodide
SMILESCCCCNC(=O)[O-].C[N+](C)(C)CCO.C[N+](C)(C)CCO.[I-]
InChIInChI=1S/C5H11NO2.2C5H14NO.HI/c1-2-3-4-6-5(7)8;2*1-6(2,3)4-5-7;/h6H,2-4H2,1H3,(H,7,8);2*7H,4-5H2,1-3H3;1H/q;2*+1;/p-2
InChIKeyURHWAZKGSUYBEX-UHFFFAOYSA-L
XLogP-3.91
TPSA92.62 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.39
LogP ≤ 5-3.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

bis(2-hydroxyethyl(trimethyl)azanium);carbonate
CID 11701720
sodium N-dodecylcarbamate
CID 141389395
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CID 173335741
2-hydroxyethyl(trimethyl)azanium;N-methylhexadecan-1-amine
CID 146290768
hexanoic acid;2-hydroxyethyl(trimethyl)azanium
CID 163649131
2-hydroxyethyl(trimethyl)azanium;carbamate;dihydrochloride
CID 23615624
butanedioate;2-hydroxyethyl(trimethyl)azanium
CID 87766528
2,2-dimethylpropanoate;2-hydroxyethyl(trimethyl)azanium
CID 21472941
2-hydroxyethyl(trimethyl)azanium;triacontan-1-ol;chloride
CID 175430190
hexadecyl(trimethyl)azanium;2-hydroxyethyl(trimethyl)azanium;hydrate
CID 173222030
bis(trimethyl(tetradecyl)azanium);carbonate
CID 118467100
bis(hexadecyl(trimethyl)azanium);carbonate
CID 15617077

Frequently Asked Questions

What is the IUPAC name of N-butylcarbamate;bis(2-hydroxyethyl(trimethyl)azanium);iodide?
The IUPAC name of N-butylcarbamate;bis(2-hydroxyethyl(trimethyl)azanium);iodide (CID 57351981) is N-butylcarbamate;bis(2-hydroxyethyl(trimethyl)azanium);iodide.
What is the SMILES notation for N-butylcarbamate;bis(2-hydroxyethyl(trimethyl)azanium);iodide?
The canonical SMILES for N-butylcarbamate;bis(2-hydroxyethyl(trimethyl)azanium);iodide is CCCCNC(=O)[O-].C[N+](C)(C)CCO.C[N+](C)(C)CCO.[I-].
What is the InChIKey of N-butylcarbamate;bis(2-hydroxyethyl(trimethyl)azanium);iodide?
The InChIKey is URHWAZKGSUYBEX-UHFFFAOYSA-L. The full InChI is InChI=1S/C5H11NO2.2C5H14NO.HI/c1-2-3-4-6-5(7)8;2*1-6(2,3)4-5-7;/h6H,2-4H2,1H3,(H,7,8);2*7H,4-5H2,1-3H3;1H/q;2*+1;/p-2.
What are the key properties of N-butylcarbamate;bis(2-hydroxyethyl(trimethyl)azanium);iodide?
N-butylcarbamate;bis(2-hydroxyethyl(trimethyl)azanium);iodide has a molecular weight of 451.39 g/mol, XLogP of -3.91, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butylcarbamate;bis(2-hydroxyethyl(trimethyl)azanium);iodide is sourced from PubChem (CID 57351981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).