azanium 5-hexadecyl-3,4-bis(2-hydroxyethyl)-2-methoxybenzoate

C28H51NO5 — CID 141122651

IUPACazanium 5-hexadecyl-3,4-bis(2-hydroxyethyl)-2-methoxybenzoate
SMILESCCCCCCCCCCCCCCCCc1cc(C(=O)[O-])c(OC)c(CCO)c1CCO.[NH4+]
InChIInChI=1S/C28H48O5.H3N/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23-22-26(28(31)32)27(33-2)25(19-21-30)24(23)18-20-29;/h22,29-30H,3-21H2,1-2H3,(H,31,32);1H3
InChIKeyVCQMGAPJNZULOO-UHFFFAOYSA-N
MW481.72 g/mol
LogP5.53
Rot. Bonds21

About azanium 5-hexadecyl-3,4-bis(2-hydroxyethyl)-2-methoxybenzoate

azanium 5-hexadecyl-3,4-bis(2-hydroxyethyl)-2-methoxybenzoate (PubChem CID 141122651) has the molecular formula C28H51NO5 and a molecular weight of 481.72 g/mol. Its IUPAC name is azanium 5-hexadecyl-3,4-bis(2-hydroxyethyl)-2-methoxybenzoate.

Molecular Properties

Compound Nameazanium 5-hexadecyl-3,4-bis(2-hydroxyethyl)-2-methoxybenzoate
PubChem CID141122651
Molecular FormulaC28H51NO5
Molecular Weight481.72 g/mol
Exact Mass481.38
IUPAC Nameazanium 5-hexadecyl-3,4-bis(2-hydroxyethyl)-2-methoxybenzoate
SMILESCCCCCCCCCCCCCCCCc1cc(C(=O)[O-])c(OC)c(CCO)c1CCO.[NH4+]
InChIInChI=1S/C28H48O5.H3N/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23-22-26(28(31)32)27(33-2)25(19-21-30)24(23)18-20-29;/h22,29-30H,3-21H2,1-2H3,(H,31,32);1H3
InChIKeyVCQMGAPJNZULOO-UHFFFAOYSA-N
XLogP5.53
TPSA126.32 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds21
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.72
LogP ≤ 55.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

azanium 2-methylsulfanyl-3,4,5-trioctylbenzoate
CID 141453180
dimethyl 5-octyl-3,4-dipropylbenzene-1,2-dicarboxylate
CID 86229281
magnesium bis(2-hexylbenzoate)
CID 70520345
zinc bis(2-heptylbenzoate)
CID 101299904
disodium;2-hexadecylterephthalate
CID 101326237
dimethyl 3,4-diethyl-5-octylbenzene-1,2-dicarboxylate
CID 86229279
3-hexyl-2-methoxybenzoic acid
CID 90189065
potassium 2-pentylbenzoate
CID 175429572
sodium 2-pentylbenzoate
CID 23698943
bis(2,3-dimethoxybenzoate);dioctyltin(2+)
CID 159937238
pentyl 4-hydroxy-2,3,5-tripentylbenzoate
CID 175448275
2-(diethylazaniumyl)-3-hexadecylbenzoate
CID 139977319

Frequently Asked Questions

What is the IUPAC name of azanium 5-hexadecyl-3,4-bis(2-hydroxyethyl)-2-methoxybenzoate?
The IUPAC name of azanium 5-hexadecyl-3,4-bis(2-hydroxyethyl)-2-methoxybenzoate (CID 141122651) is azanium 5-hexadecyl-3,4-bis(2-hydroxyethyl)-2-methoxybenzoate.
What is the SMILES notation for azanium 5-hexadecyl-3,4-bis(2-hydroxyethyl)-2-methoxybenzoate?
The canonical SMILES for azanium 5-hexadecyl-3,4-bis(2-hydroxyethyl)-2-methoxybenzoate is CCCCCCCCCCCCCCCCc1cc(C(=O)[O-])c(OC)c(CCO)c1CCO.[NH4+].
What is the InChIKey of azanium 5-hexadecyl-3,4-bis(2-hydroxyethyl)-2-methoxybenzoate?
The InChIKey is VCQMGAPJNZULOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H48O5.H3N/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23-22-26(28(31)32)27(33-2)25(19-21-30)24(23)18-20-29;/h22,29-30H,3-21H2,1-2H3,(H,31,32);1H3.
What are the key properties of azanium 5-hexadecyl-3,4-bis(2-hydroxyethyl)-2-methoxybenzoate?
azanium 5-hexadecyl-3,4-bis(2-hydroxyethyl)-2-methoxybenzoate has a molecular weight of 481.72 g/mol, XLogP of 5.53, 21 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for azanium 5-hexadecyl-3,4-bis(2-hydroxyethyl)-2-methoxybenzoate is sourced from PubChem (CID 141122651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).