2-[[3-tert-butyl-5-(carboxymethylsulfanylmethyl)-4-hydroxyphenyl]methylsulfanyl]acetic acid;N-dodecyldodecan-1-amine

C40H73NO5S2 — CID 87221384

IUPAC2-[[3-tert-butyl-5-(carboxymethylsulfanylmethyl)-4-hydroxyphenyl]methylsulfanyl]acetic acid;N-dodecyldodecan-1-amine
SMILESCC(C)(C)c1cc(CSCC(=O)O)cc(CSCC(=O)O)c1O.CCCCCCCCCCCCNCCCCCCCCCCCC
InChIInChI=1S/C24H51N.C16H22O5S2/c1-3-5-7-9-11-13-15-17-19-21-23-25-24-22-20-18-16-14-12-10-8-6-4-2;1-16(2,3)12-5-10(6-22-8-13(17)18)4-11(15(12)21)7-23-9-14(19)20/h25H,3-24H2,1-2H3;4-5,21H,6-9H2,1-3H3,(H,17,18)(H,19,20)
InChIKeyHOXGDPNSTDRMOV-UHFFFAOYSA-N
MW712.16 g/mol
LogP11.74
Rot. Bonds30

About 2-[[3-tert-butyl-5-(carboxymethylsulfanylmethyl)-4-hydroxyphenyl]methylsulfanyl]acetic acid;N-dodecyldodecan-1-amine

2-[[3-tert-butyl-5-(carboxymethylsulfanylmethyl)-4-hydroxyphenyl]methylsulfanyl]acetic acid;N-dodecyldodecan-1-amine (PubChem CID 87221384) has the molecular formula C40H73NO5S2 and a molecular weight of 712.16 g/mol. Its IUPAC name is 2-[[3-tert-butyl-5-(carboxymethylsulfanylmethyl)-4-hydroxyphenyl]methylsulfanyl]acetic acid;N-dodecyldodecan-1-amine.

Molecular Properties

Compound Name2-[[3-tert-butyl-5-(carboxymethylsulfanylmethyl)-4-hydroxyphenyl]methylsulfanyl]acetic acid;N-dodecyldodecan-1-amine
PubChem CID87221384
Molecular FormulaC40H73NO5S2
Molecular Weight712.16 g/mol
Exact Mass711.49
IUPAC Name2-[[3-tert-butyl-5-(carboxymethylsulfanylmethyl)-4-hydroxyphenyl]methylsulfanyl]acetic acid;N-dodecyldodecan-1-amine
SMILESCC(C)(C)c1cc(CSCC(=O)O)cc(CSCC(=O)O)c1O.CCCCCCCCCCCCNCCCCCCCCCCCC
InChIInChI=1S/C24H51N.C16H22O5S2/c1-3-5-7-9-11-13-15-17-19-21-23-25-24-22-20-18-16-14-12-10-8-6-4-2;1-16(2,3)12-5-10(6-22-8-13(17)18)4-11(15(12)21)7-23-9-14(19)20/h25H,3-24H2,1-2H3;4-5,21H,6-9H2,1-3H3,(H,17,18)(H,19,20)
InChIKeyHOXGDPNSTDRMOV-UHFFFAOYSA-N
XLogP11.74
TPSA106.86 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds30
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500712.16
LogP ≤ 511.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[[3-tert-butyl-5-(carboxymethylsulfanylmethyl)-4-hydroxyphenyl]methylsulfanyl]acetic acid;N-dodecyldodecan-1-amine with MolForge

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Launch Full Analysis

Related Compounds

2-[[3-tert-butyl-5-(carboxymethylsulfanylmethyl)-4-hydroxyphenyl]methylsulfanyl]acetic acid
CID 22065456
2-tert-butyl-4,6-bis(octadecylsulfanylmethyl)phenol
CID 22065486
ethyl 2-[(3,5-ditert-butyl-4-hydroxyphenyl)methylsulfanyl]acetate
CID 13344807
2-butyl-4-[(3-tert-butyl-4-hydroxy-5-methylphenyl)methylsulfanylmethyl]-6-methylphenol
CID 87160979
2-tert-butyl-4,6-bis(2-octylsulfanylethyl)phenol
CID 155191739
2-[(3-tert-butyl-5-ethyl-4-hydroxyphenyl)methyl]heptadecanoic acid
CID 118862210
3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-hexylpropanamide
CID 19991674
4-[3-[3-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-5-(dodecylsulfanylmethyl)-4-hydroxyphenyl]propanoyloxy]butyl 3-[3-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-5-(dodecylsulfanylmethyl)-4-hydroxyphenyl]propanoate
CID 169276219
2,6-bis(2,2-dimethylpropyl)-4-[(hexylamino)methyl]phenol
CID 69493299
3-[[3-tert-butyl-5-[[4-(dibutylamino)-3-methyl-4-oxobutan-2-yl]sulfanylmethyl]-4-hydroxyphenyl]methylsulfanyl]-2-methylbutanoic acid
CID 87221379
3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoic acid;octyl formate
CID 174916179
pentadecyl 3-(3-tert-butyl-5-ethyl-4-hydroxyphenyl)propanoate
CID 118862212

Frequently Asked Questions

What is the IUPAC name of 2-[[3-tert-butyl-5-(carboxymethylsulfanylmethyl)-4-hydroxyphenyl]methylsulfanyl]acetic acid;N-dodecyldodecan-1-amine?
The IUPAC name of 2-[[3-tert-butyl-5-(carboxymethylsulfanylmethyl)-4-hydroxyphenyl]methylsulfanyl]acetic acid;N-dodecyldodecan-1-amine (CID 87221384) is 2-[[3-tert-butyl-5-(carboxymethylsulfanylmethyl)-4-hydroxyphenyl]methylsulfanyl]acetic acid;N-dodecyldodecan-1-amine.
What is the SMILES notation for 2-[[3-tert-butyl-5-(carboxymethylsulfanylmethyl)-4-hydroxyphenyl]methylsulfanyl]acetic acid;N-dodecyldodecan-1-amine?
The canonical SMILES for 2-[[3-tert-butyl-5-(carboxymethylsulfanylmethyl)-4-hydroxyphenyl]methylsulfanyl]acetic acid;N-dodecyldodecan-1-amine is CC(C)(C)c1cc(CSCC(=O)O)cc(CSCC(=O)O)c1O.CCCCCCCCCCCCNCCCCCCCCCCCC.
What is the InChIKey of 2-[[3-tert-butyl-5-(carboxymethylsulfanylmethyl)-4-hydroxyphenyl]methylsulfanyl]acetic acid;N-dodecyldodecan-1-amine?
The InChIKey is HOXGDPNSTDRMOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H51N.C16H22O5S2/c1-3-5-7-9-11-13-15-17-19-21-23-25-24-22-20-18-16-14-12-10-8-6-4-2;1-16(2,3)12-5-10(6-22-8-13(17)18)4-11(15(12)21)7-23-9-14(19)20/h25H,3-24H2,1-2H3;4-5,21H,6-9H2,1-3H3,(H,17,18)(H,19,20).
What are the key properties of 2-[[3-tert-butyl-5-(carboxymethylsulfanylmethyl)-4-hydroxyphenyl]methylsulfanyl]acetic acid;N-dodecyldodecan-1-amine?
2-[[3-tert-butyl-5-(carboxymethylsulfanylmethyl)-4-hydroxyphenyl]methylsulfanyl]acetic acid;N-dodecyldodecan-1-amine has a molecular weight of 712.16 g/mol, XLogP of 11.74, 30 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-tert-butyl-5-(carboxymethylsulfanylmethyl)-4-hydroxyphenyl]methylsulfanyl]acetic acid;N-dodecyldodecan-1-amine is sourced from PubChem (CID 87221384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).