10-(tributylazaniumyl)decanoate

C22H45NO2 — CID 172737661

IUPAC10-(tributylazaniumyl)decanoate
SMILESCCCC[N+](CCCC)(CCCC)CCCCCCCCCC(=O)[O-]
InChIInChI=1S/C22H45NO2/c1-4-7-18-23(19-8-5-2,20-9-6-3)21-16-14-12-10-11-13-15-17-22(24)25/h4-21H2,1-3H3
InChIKeyIQWKIJWWRLQZGD-UHFFFAOYSA-N
MW355.61 g/mol
LogP5.07
Rot. Bonds19

About 10-(tributylazaniumyl)decanoate

10-(tributylazaniumyl)decanoate (PubChem CID 172737661) has the molecular formula C22H45NO2 and a molecular weight of 355.61 g/mol. Its IUPAC name is 10-(tributylazaniumyl)decanoate.

Molecular Properties

Compound Name10-(tributylazaniumyl)decanoate
PubChem CID172737661
Molecular FormulaC22H45NO2
Molecular Weight355.61 g/mol
Exact Mass355.35
IUPAC Name10-(tributylazaniumyl)decanoate
SMILESCCCC[N+](CCCC)(CCCC)CCCCCCCCCC(=O)[O-]
InChIInChI=1S/C22H45NO2/c1-4-7-18-23(19-8-5-2,20-9-6-3)21-16-14-12-10-11-13-15-17-22(24)25/h4-21H2,1-3H3
InChIKeyIQWKIJWWRLQZGD-UHFFFAOYSA-N
XLogP5.07
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds19
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.61
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

19-(tributylazaniumyl)nonadecanoate
CID 172767534
5-[diethyl(hexadecyl)azaniumyl]pentanoate
CID 88739288
bis(didodecyl(diethyl)azanium);hexanedioate
CID 139963461
6-hydroxyhexanoate;tetrabutylazanium
CID 156828244
(Z)-octadec-9-enoate;tetraoctylazanium
CID 118289722
CID 23623890
CID 23623890
octadecanoate
CID 3033836
bis(octadecanoate);platinum(2+)
CID 87233709
dihexadecyl(dimethyl)azanium;dodecanoate
CID 18702866
8-[decyl(dimethyl)azaniumyl]octanoate
CID 175686111
dimethyl(dioctadecyl)azanium;dodecanoate
CID 20560140
hexanoate;trimethyl(nonyl)azanium
CID 139992279

Frequently Asked Questions

What is the IUPAC name of 10-(tributylazaniumyl)decanoate?
The IUPAC name of 10-(tributylazaniumyl)decanoate (CID 172737661) is 10-(tributylazaniumyl)decanoate.
What is the SMILES notation for 10-(tributylazaniumyl)decanoate?
The canonical SMILES for 10-(tributylazaniumyl)decanoate is CCCC[N+](CCCC)(CCCC)CCCCCCCCCC(=O)[O-].
What is the InChIKey of 10-(tributylazaniumyl)decanoate?
The InChIKey is IQWKIJWWRLQZGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H45NO2/c1-4-7-18-23(19-8-5-2,20-9-6-3)21-16-14-12-10-11-13-15-17-22(24)25/h4-21H2,1-3H3.
What are the key properties of 10-(tributylazaniumyl)decanoate?
10-(tributylazaniumyl)decanoate has a molecular weight of 355.61 g/mol, XLogP of 5.07, 19 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(tributylazaniumyl)decanoate is sourced from PubChem (CID 172737661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).