sodium;3-[4-[6-(diethylamino)hexyl]phenyl]propanoic acid;hydride;3-phenylpropanoic acid

C28H42NNaO4 — CID 173367793

IUPACsodium;3-[4-[6-(diethylamino)hexyl]phenyl]propanoic acid;hydride;3-phenylpropanoic acid
SMILESCCN(CC)CCCCCCc1ccc(CCC(=O)O)cc1.O=C(O)CCc1ccccc1.[H-].[Na+]
InChIInChI=1S/C19H31NO2.C9H10O2.Na.H/c1-3-20(4-2)16-8-6-5-7-9-17-10-12-18(13-11-17)14-15-19(21)22;10-9(11)7-6-8-4-2-1-3-5-8;;/h10-13H,3-9,14-16H2,1-2H3,(H,21,22);1-5H,6-7H2,(H,10,11);;/q;;+1;-1
InChIKeyKCNIAFPGEZFGKF-UHFFFAOYSA-N
MW479.64 g/mol
LogP2.97
Rot. Bonds15

About sodium;3-[4-[6-(diethylamino)hexyl]phenyl]propanoic acid;hydride;3-phenylpropanoic acid

sodium;3-[4-[6-(diethylamino)hexyl]phenyl]propanoic acid;hydride;3-phenylpropanoic acid (PubChem CID 173367793) has the molecular formula C28H42NNaO4 and a molecular weight of 479.64 g/mol. Its IUPAC name is sodium;3-[4-[6-(diethylamino)hexyl]phenyl]propanoic acid;hydride;3-phenylpropanoic acid.

Molecular Properties

Compound Namesodium;3-[4-[6-(diethylamino)hexyl]phenyl]propanoic acid;hydride;3-phenylpropanoic acid
PubChem CID173367793
Molecular FormulaC28H42NNaO4
Molecular Weight479.64 g/mol
Exact Mass479.30
IUPAC Namesodium;3-[4-[6-(diethylamino)hexyl]phenyl]propanoic acid;hydride;3-phenylpropanoic acid
SMILESCCN(CC)CCCCCCc1ccc(CCC(=O)O)cc1.O=C(O)CCc1ccccc1.[H-].[Na+]
InChIInChI=1S/C19H31NO2.C9H10O2.Na.H/c1-3-20(4-2)16-8-6-5-7-9-17-10-12-18(13-11-17)14-15-19(21)22;10-9(11)7-6-8-4-2-1-3-5-8;;/h10-13H,3-9,14-16H2,1-2H3,(H,21,22);1-5H,6-7H2,(H,10,11);;/q;;+1;-1
InChIKeyKCNIAFPGEZFGKF-UHFFFAOYSA-N
XLogP2.97
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.64
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N,N-diethyl-17-phenylheptadecan-1-amine;hydrochloride
CID 173450606
N,N-diethyl-12-phenyldodecan-1-amine;hydrochloride
CID 173450518
N,N-diethyl-12-phenyldodecan-1-amine;hydrate
CID 173447962
N,N-diethyl-14-phenyltetradecan-1-amine;N,N-dimethyl-14-phenyltetradecan-1-amine;dihydrate
CID 173448155
sodium;hydride;12-phenyldodecanoic acid;selane
CID 174847736
sodium;hydride;15-phenylpentadecanoic acid;selane
CID 174846933
methyl 3-[ethyl(4-phenylbutyl)amino]propanoate
CID 114334479
N,N-diethyl-3-phenylpropan-1-amine;hydrate
CID 172794416
2-[ethyl(4-phenylbutyl)amino]ethanol
CID 114334503
azane;N,N-diethyl-3-phenylpropan-1-amine;hydroiodide
CID 175520694
15-phenylpentadecanoic acid
CID 2737151
3-[4-(2-phenylethyl)phenyl]propanoic acid
CID 54586982

Frequently Asked Questions

What is the IUPAC name of sodium;3-[4-[6-(diethylamino)hexyl]phenyl]propanoic acid;hydride;3-phenylpropanoic acid?
The IUPAC name of sodium;3-[4-[6-(diethylamino)hexyl]phenyl]propanoic acid;hydride;3-phenylpropanoic acid (CID 173367793) is sodium;3-[4-[6-(diethylamino)hexyl]phenyl]propanoic acid;hydride;3-phenylpropanoic acid.
What is the SMILES notation for sodium;3-[4-[6-(diethylamino)hexyl]phenyl]propanoic acid;hydride;3-phenylpropanoic acid?
The canonical SMILES for sodium;3-[4-[6-(diethylamino)hexyl]phenyl]propanoic acid;hydride;3-phenylpropanoic acid is CCN(CC)CCCCCCc1ccc(CCC(=O)O)cc1.O=C(O)CCc1ccccc1.[H-].[Na+].
What is the InChIKey of sodium;3-[4-[6-(diethylamino)hexyl]phenyl]propanoic acid;hydride;3-phenylpropanoic acid?
The InChIKey is KCNIAFPGEZFGKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31NO2.C9H10O2.Na.H/c1-3-20(4-2)16-8-6-5-7-9-17-10-12-18(13-11-17)14-15-19(21)22;10-9(11)7-6-8-4-2-1-3-5-8;;/h10-13H,3-9,14-16H2,1-2H3,(H,21,22);1-5H,6-7H2,(H,10,11);;/q;;+1;-1.
What are the key properties of sodium;3-[4-[6-(diethylamino)hexyl]phenyl]propanoic acid;hydride;3-phenylpropanoic acid?
sodium;3-[4-[6-(diethylamino)hexyl]phenyl]propanoic acid;hydride;3-phenylpropanoic acid has a molecular weight of 479.64 g/mol, XLogP of 2.97, 15 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;3-[4-[6-(diethylamino)hexyl]phenyl]propanoic acid;hydride;3-phenylpropanoic acid is sourced from PubChem (CID 173367793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).