guanidine;hexadecyl hydrogen carbonate;tetramethylazanium

C22H51N4O3+ — CID 174736902

IUPACguanidine;hexadecyl hydrogen carbonate;tetramethylazanium
SMILESCCCCCCCCCCCCCCCCOC(=O)O.C[N+](C)(C)C.[H]N=C(N)N
InChIInChI=1S/C17H34O3.C4H12N.CH5N3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-17(18)19;1-5(2,3)4;2-1(3)4/h2-16H2,1H3,(H,18,19);1-4H3;(H5,2,3,4)/q;+1;
InChIKeyJVOLEJZKPRXUMX-UHFFFAOYSA-N
MW419.68 g/mol
LogP5.32
Rot. Bonds15

About guanidine;hexadecyl hydrogen carbonate;tetramethylazanium

guanidine;hexadecyl hydrogen carbonate;tetramethylazanium (PubChem CID 174736902) has the molecular formula C22H51N4O3+ and a molecular weight of 419.68 g/mol. Its IUPAC name is guanidine;hexadecyl hydrogen carbonate;tetramethylazanium.

Molecular Properties

Compound Nameguanidine;hexadecyl hydrogen carbonate;tetramethylazanium
PubChem CID174736902
Molecular FormulaC22H51N4O3+
Molecular Weight419.68 g/mol
Exact Mass419.40
IUPAC Nameguanidine;hexadecyl hydrogen carbonate;tetramethylazanium
SMILESCCCCCCCCCCCCCCCCOC(=O)O.C[N+](C)(C)C.[H]N=C(N)N
InChIInChI=1S/C17H34O3.C4H12N.CH5N3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-17(18)19;1-5(2,3)4;2-1(3)4/h2-16H2,1H3,(H,18,19);1-4H3;(H5,2,3,4)/q;+1;
InChIKeyJVOLEJZKPRXUMX-UHFFFAOYSA-N
XLogP5.32
TPSA122.42 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.68
LogP ≤ 55.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

triheptacontyl hydrogen carbonate
CID 142754463
heptaheptacontyl hydrogen carbonate
CID 162768324
azane;nonyl hydrogen carbonate
CID 175306231
calcium;dodecyl hydrogen carbonate;hydride
CID 174789528
butyl hydrogen carbonate
CID 157271096
11-carboxyoxyundecyl hydrogen carbonate
CID 87454351
6-carboxyoxyhexyl hydrogen carbonate
CID 10420507
calcium;butyl hydrogen carbonate;hydride
CID 173385932
octacosyl carbamate
CID 160925840
disodium;butyl hydrogen carbonate;hydride
CID 174632839
carbonic acid;5-carboxyoxypentyl hydrogen carbonate
CID 87376927
tetratriacontyl carbonobromidate
CID 174733362

Frequently Asked Questions

What is the IUPAC name of guanidine;hexadecyl hydrogen carbonate;tetramethylazanium?
The IUPAC name of guanidine;hexadecyl hydrogen carbonate;tetramethylazanium (CID 174736902) is guanidine;hexadecyl hydrogen carbonate;tetramethylazanium.
What is the SMILES notation for guanidine;hexadecyl hydrogen carbonate;tetramethylazanium?
The canonical SMILES for guanidine;hexadecyl hydrogen carbonate;tetramethylazanium is CCCCCCCCCCCCCCCCOC(=O)O.C[N+](C)(C)C.[H]N=C(N)N.
What is the InChIKey of guanidine;hexadecyl hydrogen carbonate;tetramethylazanium?
The InChIKey is JVOLEJZKPRXUMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H34O3.C4H12N.CH5N3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-17(18)19;1-5(2,3)4;2-1(3)4/h2-16H2,1H3,(H,18,19);1-4H3;(H5,2,3,4)/q;+1;.
What are the key properties of guanidine;hexadecyl hydrogen carbonate;tetramethylazanium?
guanidine;hexadecyl hydrogen carbonate;tetramethylazanium has a molecular weight of 419.68 g/mol, XLogP of 5.32, 15 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for guanidine;hexadecyl hydrogen carbonate;tetramethylazanium is sourced from PubChem (CID 174736902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).