19-(tributylazaniumyl)nonadecanoate

C31H63NO2 — CID 172767534

IUPAC19-(tributylazaniumyl)nonadecanoate
SMILESCCCC[N+](CCCC)(CCCC)CCCCCCCCCCCCCCCCCCC(=O)[O-]
InChIInChI=1S/C31H63NO2/c1-4-7-27-32(28-8-5-2,29-9-6-3)30-25-23-21-19-17-15-13-11-10-12-14-16-18-20-22-24-26-31(33)34/h4-30H2,1-3H3
InChIKeyMNBIDZATGVOCDL-UHFFFAOYSA-N
MW481.85 g/mol
LogP8.59
Rot. Bonds28

About 19-(tributylazaniumyl)nonadecanoate

19-(tributylazaniumyl)nonadecanoate (PubChem CID 172767534) has the molecular formula C31H63NO2 and a molecular weight of 481.85 g/mol. Its IUPAC name is 19-(tributylazaniumyl)nonadecanoate.

Molecular Properties

Compound Name19-(tributylazaniumyl)nonadecanoate
PubChem CID172767534
Molecular FormulaC31H63NO2
Molecular Weight481.85 g/mol
Exact Mass481.49
IUPAC Name19-(tributylazaniumyl)nonadecanoate
SMILESCCCC[N+](CCCC)(CCCC)CCCCCCCCCCCCCCCCCCC(=O)[O-]
InChIInChI=1S/C31H63NO2/c1-4-7-27-32(28-8-5-2,29-9-6-3)30-25-23-21-19-17-15-13-11-10-12-14-16-18-20-22-24-26-31(33)34/h4-30H2,1-3H3
InChIKeyMNBIDZATGVOCDL-UHFFFAOYSA-N
XLogP8.59
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds28
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.85
LogP ≤ 58.59
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

10-(tributylazaniumyl)decanoate
CID 172737661
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 19-(tributylazaniumyl)nonadecanoate?
The IUPAC name of 19-(tributylazaniumyl)nonadecanoate (CID 172767534) is 19-(tributylazaniumyl)nonadecanoate.
What is the SMILES notation for 19-(tributylazaniumyl)nonadecanoate?
The canonical SMILES for 19-(tributylazaniumyl)nonadecanoate is CCCC[N+](CCCC)(CCCC)CCCCCCCCCCCCCCCCCCC(=O)[O-].
What is the InChIKey of 19-(tributylazaniumyl)nonadecanoate?
The InChIKey is MNBIDZATGVOCDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H63NO2/c1-4-7-27-32(28-8-5-2,29-9-6-3)30-25-23-21-19-17-15-13-11-10-12-14-16-18-20-22-24-26-31(33)34/h4-30H2,1-3H3.
What are the key properties of 19-(tributylazaniumyl)nonadecanoate?
19-(tributylazaniumyl)nonadecanoate has a molecular weight of 481.85 g/mol, XLogP of 8.59, 28 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 19-(tributylazaniumyl)nonadecanoate is sourced from PubChem (CID 172767534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).