sodium;2-(dimethylamino)ethyl (2S)-2-methoxy-3-[2-methoxy-4-[3-(4-phenoxyphenoxy)propoxy]phenyl]propanoate;methane

C31H41NNaO7+ — CID 162075299

IUPACsodium;2-(dimethylamino)ethyl (2S)-2-methoxy-3-[2-methoxy-4-[3-(4-phenoxyphenoxy)propoxy]phenyl]propanoate;methane
SMILESC.COc1cc(OCCCOc2ccc(Oc3ccccc3)cc2)ccc1C[C@H](OC)C(=O)OCCN(C)C.[Na+]
InChIInChI=1S/C30H37NO7.CH4.Na/c1-31(2)17-20-37-30(32)29(34-4)21-23-11-12-27(22-28(23)33-3)36-19-8-18-35-24-13-15-26(16-14-24)38-25-9-6-5-7-10-25;;/h5-7,9-16,22,29H,8,17-21H2,1-4H3;1H4;/q;;+1/t29-;;/m0../s1
InChIKeyAXBALNFMTJEOOS-UJXPALLWSA-N
MW562.66 g/mol
LogP2.64
Rot. Bonds16

About sodium;2-(dimethylamino)ethyl (2S)-2-methoxy-3-[2-methoxy-4-[3-(4-phenoxyphenoxy)propoxy]phenyl]propanoate;methane

sodium;2-(dimethylamino)ethyl (2S)-2-methoxy-3-[2-methoxy-4-[3-(4-phenoxyphenoxy)propoxy]phenyl]propanoate;methane (PubChem CID 162075299) has the molecular formula C31H41NNaO7+ and a molecular weight of 562.66 g/mol. Its IUPAC name is sodium;2-(dimethylamino)ethyl (2S)-2-methoxy-3-[2-methoxy-4-[3-(4-phenoxyphenoxy)propoxy]phenyl]propanoate;methane.

Molecular Properties

Compound Namesodium;2-(dimethylamino)ethyl (2S)-2-methoxy-3-[2-methoxy-4-[3-(4-phenoxyphenoxy)propoxy]phenyl]propanoate;methane
PubChem CID162075299
Molecular FormulaC31H41NNaO7+
Molecular Weight562.66 g/mol
Exact Mass562.28
IUPAC Namesodium;2-(dimethylamino)ethyl (2S)-2-methoxy-3-[2-methoxy-4-[3-(4-phenoxyphenoxy)propoxy]phenyl]propanoate;methane
SMILESC.COc1cc(OCCCOc2ccc(Oc3ccccc3)cc2)ccc1C[C@H](OC)C(=O)OCCN(C)C.[Na+]
InChIInChI=1S/C30H37NO7.CH4.Na/c1-31(2)17-20-37-30(32)29(34-4)21-23-11-12-27(22-28(23)33-3)36-19-8-18-35-24-13-15-26(16-14-24)38-25-9-6-5-7-10-25;;/h5-7,9-16,22,29H,8,17-21H2,1-4H3;1H4;/q;;+1/t29-;;/m0../s1
InChIKeyAXBALNFMTJEOOS-UJXPALLWSA-N
XLogP2.64
TPSA75.69 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.66
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-(dimethylamino)ethyl 2-methoxy-3-[2-methoxy-4-[3-(4-phenoxyphenoxy)propoxy]phenyl]propanoate
CID 69423020
ethyl 2-methoxy-3-[4-[3-(4-phenoxyphenoxy)propoxy]phenyl]propanoate
CID 69422526
methyl 2-methoxy-3-[2-methoxy-4-[3-[4-[4-(2-methylpropyl)phenyl]phenoxy]propoxy]phenyl]propanoate
CID 91458204
2-methoxy-3-[4-[3-(4-phenoxyphenoxy)propoxy]phenyl]propanoic acid
CID 3025998
[4-methoxy-2-(3-phenoxypropoxy)phenyl]methanamine
CID 62936765
2-methoxy-3-[4-[3-(4-phenoxyphenoxy)propoxy]-3-prop-2-enylphenyl]propanoic acid
CID 18443418
4-[4-(2-amino-3-hydroxypropyl)-3-methoxyphenoxy]butanoic acid;hydrochloride
CID 170892521
3-[4-[3-(dimethylamino)propoxy]-2-methoxyphenyl]propyl 3-oxobutanoate
CID 174647024
3-(3-methoxyphenoxy)-N,N-dimethylpropan-1-amine;oxalic acid
CID 2935713
2-phenoxyethyl 3-amino-2-methoxypropanoate
CID 114144555
ethane;1-ethyl-2-methoxy-4-phenoxybenzene;propane
CID 142071231
2-butoxy-3-(2,4-dimethoxyphenyl)propanoic acid
CID 133241148

Frequently Asked Questions

What is the IUPAC name of sodium;2-(dimethylamino)ethyl (2S)-2-methoxy-3-[2-methoxy-4-[3-(4-phenoxyphenoxy)propoxy]phenyl]propanoate;methane?
The IUPAC name of sodium;2-(dimethylamino)ethyl (2S)-2-methoxy-3-[2-methoxy-4-[3-(4-phenoxyphenoxy)propoxy]phenyl]propanoate;methane (CID 162075299) is sodium;2-(dimethylamino)ethyl (2S)-2-methoxy-3-[2-methoxy-4-[3-(4-phenoxyphenoxy)propoxy]phenyl]propanoate;methane.
What is the SMILES notation for sodium;2-(dimethylamino)ethyl (2S)-2-methoxy-3-[2-methoxy-4-[3-(4-phenoxyphenoxy)propoxy]phenyl]propanoate;methane?
The canonical SMILES for sodium;2-(dimethylamino)ethyl (2S)-2-methoxy-3-[2-methoxy-4-[3-(4-phenoxyphenoxy)propoxy]phenyl]propanoate;methane is C.COc1cc(OCCCOc2ccc(Oc3ccccc3)cc2)ccc1C[C@H](OC)C(=O)OCCN(C)C.[Na+].
What is the InChIKey of sodium;2-(dimethylamino)ethyl (2S)-2-methoxy-3-[2-methoxy-4-[3-(4-phenoxyphenoxy)propoxy]phenyl]propanoate;methane?
The InChIKey is AXBALNFMTJEOOS-UJXPALLWSA-N. The full InChI is InChI=1S/C30H37NO7.CH4.Na/c1-31(2)17-20-37-30(32)29(34-4)21-23-11-12-27(22-28(23)33-3)36-19-8-18-35-24-13-15-26(16-14-24)38-25-9-6-5-7-10-25;;/h5-7,9-16,22,29H,8,17-21H2,1-4H3;1H4;/q;;+1/t29-;;/m0../s1.
What are the key properties of sodium;2-(dimethylamino)ethyl (2S)-2-methoxy-3-[2-methoxy-4-[3-(4-phenoxyphenoxy)propoxy]phenyl]propanoate;methane?
sodium;2-(dimethylamino)ethyl (2S)-2-methoxy-3-[2-methoxy-4-[3-(4-phenoxyphenoxy)propoxy]phenyl]propanoate;methane has a molecular weight of 562.66 g/mol, XLogP of 2.64, 16 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;2-(dimethylamino)ethyl (2S)-2-methoxy-3-[2-methoxy-4-[3-(4-phenoxyphenoxy)propoxy]phenyl]propanoate;methane is sourced from PubChem (CID 162075299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).