[3-carboxy-2-[8-[(4-fluorophenyl)methoxy]octanoylamino]propyl]-trimethylazanium

C22H36FN2O4+ — CID 66910868

IUPAC[3-carboxy-2-[8-[(4-fluorophenyl)methoxy]octanoylamino]propyl]-trimethylazanium
SMILESC[N+](C)(C)CC(CC(=O)O)NC(=O)CCCCCCCOCc1ccc(F)cc1
InChIInChI=1S/C22H35FN2O4/c1-25(2,3)16-20(15-22(27)28)24-21(26)9-7-5-4-6-8-14-29-17-18-10-12-19(23)13-11-18/h10-13,20H,4-9,14-17H2,1-3H3,(H-,24,26,27,28)/p+1
InChIKeyZLDLJWBGTQRNTC-UHFFFAOYSA-O
MW411.54 g/mol
LogP3.35
Rot. Bonds15

About [3-carboxy-2-[8-[(4-fluorophenyl)methoxy]octanoylamino]propyl]-trimethylazanium

[3-carboxy-2-[8-[(4-fluorophenyl)methoxy]octanoylamino]propyl]-trimethylazanium (PubChem CID 66910868) has the molecular formula C22H36FN2O4+ and a molecular weight of 411.54 g/mol. Its IUPAC name is [3-carboxy-2-[8-[(4-fluorophenyl)methoxy]octanoylamino]propyl]-trimethylazanium.

Molecular Properties

Compound Name[3-carboxy-2-[8-[(4-fluorophenyl)methoxy]octanoylamino]propyl]-trimethylazanium
PubChem CID66910868
Molecular FormulaC22H36FN2O4+
Molecular Weight411.54 g/mol
Exact Mass411.27
IUPAC Name[3-carboxy-2-[8-[(4-fluorophenyl)methoxy]octanoylamino]propyl]-trimethylazanium
SMILESC[N+](C)(C)CC(CC(=O)O)NC(=O)CCCCCCCOCc1ccc(F)cc1
InChIInChI=1S/C22H35FN2O4/c1-25(2,3)16-20(15-22(27)28)24-21(26)9-7-5-4-6-8-14-29-17-18-10-12-19(23)13-11-18/h10-13,20H,4-9,14-17H2,1-3H3,(H-,24,26,27,28)/p+1
InChIKeyZLDLJWBGTQRNTC-UHFFFAOYSA-O
XLogP3.35
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.54
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

3-[8-[(4-methoxyphenyl)methoxy]octanoylamino]-4-(trimethylazaniumyl)butanoate
CID 66910892
3-[8-[[3-fluoro-4-(trifluoromethyl)phenyl]methoxy]octanoylamino]-4-(trimethylazaniumyl)butanoate
CID 66910854
[3-carboxy-2-(11-phenylundecanoylamino)propyl]-trimethylazanium
CID 68994195
[(2R)-3-carboxy-2-[8-[difluoro-(2,3,4-trifluorophenyl)methoxy]octanoylamino]propyl]-trimethylazanium
CID 66910851
3-(8-phenyloctanoylamino)-4-(trimethylazaniumyl)butanoate
CID 66910845
[(2R)-3-carboxy-2-(phenylmethoxycarbonylamino)propyl]-trimethylazanium
CID 13393135
benzyl 4-(dimethylamino)-3-[8-[(4-methoxyphenyl)methoxy]octanoylamino]butanoate
CID 66875118
benzyl (3R)-4-(dimethylamino)-3-[8-[[3-fluoro-4-(trifluoromethyl)phenyl]methoxy]octanoylamino]butanoate
CID 66875228
benzyl 4-(dimethylamino)-3-[8-[[3-fluoro-4-(trifluoromethyl)phenyl]methoxy]octanoylamino]butanoate
CID 66875229
[3-carboxy-2-(propanoylamino)propyl]-trimethylazanium
CID 13393107
methyl (2R)-3-phenyl-2-(5-phenylmethoxypentanoylamino)propanoate
CID 170714052
[3-carboxy-2-[[4-(4-fluorophenyl)phenyl]sulfonylamino]propyl]-trimethylazanium
CID 91579486

Frequently Asked Questions

What is the IUPAC name of [3-carboxy-2-[8-[(4-fluorophenyl)methoxy]octanoylamino]propyl]-trimethylazanium?
The IUPAC name of [3-carboxy-2-[8-[(4-fluorophenyl)methoxy]octanoylamino]propyl]-trimethylazanium (CID 66910868) is [3-carboxy-2-[8-[(4-fluorophenyl)methoxy]octanoylamino]propyl]-trimethylazanium.
What is the SMILES notation for [3-carboxy-2-[8-[(4-fluorophenyl)methoxy]octanoylamino]propyl]-trimethylazanium?
The canonical SMILES for [3-carboxy-2-[8-[(4-fluorophenyl)methoxy]octanoylamino]propyl]-trimethylazanium is C[N+](C)(C)CC(CC(=O)O)NC(=O)CCCCCCCOCc1ccc(F)cc1.
What is the InChIKey of [3-carboxy-2-[8-[(4-fluorophenyl)methoxy]octanoylamino]propyl]-trimethylazanium?
The InChIKey is ZLDLJWBGTQRNTC-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H35FN2O4/c1-25(2,3)16-20(15-22(27)28)24-21(26)9-7-5-4-6-8-14-29-17-18-10-12-19(23)13-11-18/h10-13,20H,4-9,14-17H2,1-3H3,(H-,24,26,27,28)/p+1.
What are the key properties of [3-carboxy-2-[8-[(4-fluorophenyl)methoxy]octanoylamino]propyl]-trimethylazanium?
[3-carboxy-2-[8-[(4-fluorophenyl)methoxy]octanoylamino]propyl]-trimethylazanium has a molecular weight of 411.54 g/mol, XLogP of 3.35, 15 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-carboxy-2-[8-[(4-fluorophenyl)methoxy]octanoylamino]propyl]-trimethylazanium is sourced from PubChem (CID 66910868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).