dodecylazanium;4-hexoxybenzoate

C25H45NO3 — CID 141267494

IUPACdodecylazanium;4-hexoxybenzoate
SMILESCCCCCCCCCCCC[NH3+].CCCCCCOc1ccc(C(=O)[O-])cc1
InChIInChI=1S/C13H18O3.C12H27N/c1-2-3-4-5-10-16-12-8-6-11(7-9-12)13(14)15;1-2-3-4-5-6-7-8-9-10-11-12-13/h6-9H,2-5,10H2,1H3,(H,14,15);2-13H2,1H3
InChIKeyIPMGEYLZRQPRJS-UHFFFAOYSA-N
MW407.64 g/mol
LogP5.16
Rot. Bonds17

About dodecylazanium;4-hexoxybenzoate

dodecylazanium;4-hexoxybenzoate (PubChem CID 141267494) has the molecular formula C25H45NO3 and a molecular weight of 407.64 g/mol. Its IUPAC name is dodecylazanium;4-hexoxybenzoate.

Molecular Properties

Compound Namedodecylazanium;4-hexoxybenzoate
PubChem CID141267494
Molecular FormulaC25H45NO3
Molecular Weight407.64 g/mol
Exact Mass407.34
IUPAC Namedodecylazanium;4-hexoxybenzoate
SMILESCCCCCCCCCCCC[NH3+].CCCCCCOc1ccc(C(=O)[O-])cc1
InChIInChI=1S/C13H18O3.C12H27N/c1-2-3-4-5-10-16-12-8-6-11(7-9-12)13(14)15;1-2-3-4-5-6-7-8-9-10-11-12-13/h6-9H,2-5,10H2,1H3,(H,14,15);2-13H2,1H3
InChIKeyIPMGEYLZRQPRJS-UHFFFAOYSA-N
XLogP5.16
TPSA77.00 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.64
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

decyl-ethyl-dimethylazanium;4-hexoxybenzoate
CID 162085634
1,6-bis(4-dodecoxyphenyl)hexane-1,3,4,6-tetrone
CID 71405251
4-hexoxybenzenecarbothioic S-acid
CID 54321336
4-hexadecoxybenzenecarbothioic S-acid
CID 54096930
ethane;4-octoxybenzoic acid
CID 144740890
4-octoxybenzenecarbothioic S-acid
CID 54199647
(4-hexoxybenzoyl) 4-hexoxybenzoate
CID 71407529
4-undec-10-enoxybenzoate
CID 7009276
1-octoxy-4-[1,2,2-tris(4-octoxyphenyl)ethenyl]benzene
CID 177402609
[4-(4-octoxybenzoyl)oxyphenyl] 4-pentoxybenzoate
CID 100939275
(4-decoxyphenyl) 4-[7-[4-(4-decoxyphenoxy)carbonylphenoxy]heptoxy]benzoate
CID 102342037
[4-(4-undecoxybenzoyl)oxyphenyl] 4-undecoxybenzoate
CID 101367520

Frequently Asked Questions

What is the IUPAC name of dodecylazanium;4-hexoxybenzoate?
The IUPAC name of dodecylazanium;4-hexoxybenzoate (CID 141267494) is dodecylazanium;4-hexoxybenzoate.
What is the SMILES notation for dodecylazanium;4-hexoxybenzoate?
The canonical SMILES for dodecylazanium;4-hexoxybenzoate is CCCCCCCCCCCC[NH3+].CCCCCCOc1ccc(C(=O)[O-])cc1.
What is the InChIKey of dodecylazanium;4-hexoxybenzoate?
The InChIKey is IPMGEYLZRQPRJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O3.C12H27N/c1-2-3-4-5-10-16-12-8-6-11(7-9-12)13(14)15;1-2-3-4-5-6-7-8-9-10-11-12-13/h6-9H,2-5,10H2,1H3,(H,14,15);2-13H2,1H3.
What are the key properties of dodecylazanium;4-hexoxybenzoate?
dodecylazanium;4-hexoxybenzoate has a molecular weight of 407.64 g/mol, XLogP of 5.16, 17 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for dodecylazanium;4-hexoxybenzoate is sourced from PubChem (CID 141267494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).