2-[3-[2-tert-butyl-2,4,4,5,5,8,8-heptamethyl-6-[4-(sulfanylmethyl)phenyl]nonanoyl]oxypropyl-(3-sulfinopropyl)amino]ethyl-(3-hydroxysulfanylpropyl)-dimethylazanium

C40H75N2O5S3+ — CID 171508546

IUPAC2-[3-[2-tert-butyl-2,4,4,5,5,8,8-heptamethyl-6-[4-(sulfanylmethyl)phenyl]nonanoyl]oxypropyl-(3-sulfinopropyl)amino]ethyl-(3-hydroxysulfanylpropyl)-dimethylazanium
SMILESCC(C)(C)CC(c1ccc(CS)cc1)C(C)(C)C(C)(C)CC(C)(C(=O)OCCCN(CCCS(=O)O)CC[N+](C)(C)CCCSO)C(C)(C)C
InChIInChI=1S/C40H74N2O5S3/c1-36(2,3)29-34(33-19-17-32(30-48)18-20-33)39(9,10)38(7,8)31-40(11,37(4,5)6)35(43)47-26-14-21-41(22-15-28-50(45)46)23-25-42(12,13)24-16-27-49-44/h17-20,34H,14-16,21-31H2,1-13H3,(H2-,44,45,46,48)/p+1
InChIKeyGRFFZNOUMDMHLG-UHFFFAOYSA-O
MW760.25 g/mol
LogP9.65
Rot. Bonds23

About 2-[3-[2-tert-butyl-2,4,4,5,5,8,8-heptamethyl-6-[4-(sulfanylmethyl)phenyl]nonanoyl]oxypropyl-(3-sulfinopropyl)amino]ethyl-(3-hydroxysulfanylpropyl)-dimethylazanium

2-[3-[2-tert-butyl-2,4,4,5,5,8,8-heptamethyl-6-[4-(sulfanylmethyl)phenyl]nonanoyl]oxypropyl-(3-sulfinopropyl)amino]ethyl-(3-hydroxysulfanylpropyl)-dimethylazanium (PubChem CID 171508546) has the molecular formula C40H75N2O5S3+ and a molecular weight of 760.25 g/mol. Its IUPAC name is 2-[3-[2-tert-butyl-2,4,4,5,5,8,8-heptamethyl-6-[4-(sulfanylmethyl)phenyl]nonanoyl]oxypropyl-(3-sulfinopropyl)amino]ethyl-(3-hydroxysulfanylpropyl)-dimethylazanium.

Molecular Properties

Compound Name2-[3-[2-tert-butyl-2,4,4,5,5,8,8-heptamethyl-6-[4-(sulfanylmethyl)phenyl]nonanoyl]oxypropyl-(3-sulfinopropyl)amino]ethyl-(3-hydroxysulfanylpropyl)-dimethylazanium
PubChem CID171508546
Molecular FormulaC40H75N2O5S3+
Molecular Weight760.25 g/mol
Exact Mass759.48
IUPAC Name2-[3-[2-tert-butyl-2,4,4,5,5,8,8-heptamethyl-6-[4-(sulfanylmethyl)phenyl]nonanoyl]oxypropyl-(3-sulfinopropyl)amino]ethyl-(3-hydroxysulfanylpropyl)-dimethylazanium
SMILESCC(C)(C)CC(c1ccc(CS)cc1)C(C)(C)C(C)(C)CC(C)(C(=O)OCCCN(CCCS(=O)O)CC[N+](C)(C)CCCSO)C(C)(C)C
InChIInChI=1S/C40H74N2O5S3/c1-36(2,3)29-34(33-19-17-32(30-48)18-20-33)39(9,10)38(7,8)31-40(11,37(4,5)6)35(43)47-26-14-21-41(22-15-28-50(45)46)23-25-42(12,13)24-16-27-49-44/h17-20,34H,14-16,21-31H2,1-13H3,(H2-,44,45,46,48)/p+1
InChIKeyGRFFZNOUMDMHLG-UHFFFAOYSA-O
XLogP9.65
TPSA87.07 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds23
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500760.25
LogP ≤ 59.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 2-[3-[2-tert-butyl-2,4,4,5,5,8,8-heptamethyl-6-[4-(sulfanylmethyl)phenyl]nonanoyl]oxypropyl-(3-sulfinopropyl)amino]ethyl-(3-hydroxysulfanylpropyl)-dimethylazanium with MolForge

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Related Compounds

3-[2-(dimethylamino)ethylamino]propyl 2-tert-butyl-2,4,4,5,5,8,8-heptamethyl-6-[4-(sulfanylmethyl)phenyl]nonanoate
CID 171508495
ethane;oxiran-2-ylmethyl 2-tert-butyl-2,4,4,5,5,8,8-heptamethyl-6-phenylnonanoate
CID 145337320
3-(pyridin-2-ylmethylamino)propyl 2-tert-butyl-2,3,3,4,4,7,7-heptamethyl-5-[4-(sulfanylmethyl)phenyl]octanoate
CID 171508608
1-(bromomethyl)-4-(2,2,5,5,6,6,8,8,9,9-decamethyldecan-4-yl)benzene
CID 153349728
methyl 2-(bromomethyl)-2-tert-butyl-6-(4-hydroxyphenyl)-4,4,5,5,8,8-hexamethylnonanoate
CID 89249779
6-tert-butyl-1-[2-(dimethylamino)ethylamino]-6,7,7,8,8,11,11-heptamethyl-9-[4-(sulfanylmethyl)phenyl]dodecan-5-one
CID 171508500
2-ethylsulfanylethyl 2-tert-butyl-4,4,5,5,8,8-hexamethyl-6-phenylnonanoate
CID 144527031
2-(2-tert-butyl-2,4,4-trimethylpentanoyl)oxyethyl-(2-carboxyethyl)-dimethylazanium
CID 122576947
1-(bromomethyl)-4-(2,2,5,5,6,6,7,7-octamethyloctan-4-yl)benzene;ethane
CID 153349722
3-[dimethyl(propan-2-yl)-λ4-sulfanyl]propyl 2-tert-butyl-2,4,4-trimethylpentanoate
CID 146492353
[4-(2-hydroxy-4-methylpentan-2-yl)phenyl]methyl 2-tert-butyl-2,4,4-trimethylpentanoate
CID 146549366
hexyl 2-tert-butyl-2,4,4-trimethylpentanoate
CID 87451205

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-tert-butyl-2,4,4,5,5,8,8-heptamethyl-6-[4-(sulfanylmethyl)phenyl]nonanoyl]oxypropyl-(3-sulfinopropyl)amino]ethyl-(3-hydroxysulfanylpropyl)-dimethylazanium?
The IUPAC name of 2-[3-[2-tert-butyl-2,4,4,5,5,8,8-heptamethyl-6-[4-(sulfanylmethyl)phenyl]nonanoyl]oxypropyl-(3-sulfinopropyl)amino]ethyl-(3-hydroxysulfanylpropyl)-dimethylazanium (CID 171508546) is 2-[3-[2-tert-butyl-2,4,4,5,5,8,8-heptamethyl-6-[4-(sulfanylmethyl)phenyl]nonanoyl]oxypropyl-(3-sulfinopropyl)amino]ethyl-(3-hydroxysulfanylpropyl)-dimethylazanium.
What is the SMILES notation for 2-[3-[2-tert-butyl-2,4,4,5,5,8,8-heptamethyl-6-[4-(sulfanylmethyl)phenyl]nonanoyl]oxypropyl-(3-sulfinopropyl)amino]ethyl-(3-hydroxysulfanylpropyl)-dimethylazanium?
The canonical SMILES for 2-[3-[2-tert-butyl-2,4,4,5,5,8,8-heptamethyl-6-[4-(sulfanylmethyl)phenyl]nonanoyl]oxypropyl-(3-sulfinopropyl)amino]ethyl-(3-hydroxysulfanylpropyl)-dimethylazanium is CC(C)(C)CC(c1ccc(CS)cc1)C(C)(C)C(C)(C)CC(C)(C(=O)OCCCN(CCCS(=O)O)CC[N+](C)(C)CCCSO)C(C)(C)C.
What is the InChIKey of 2-[3-[2-tert-butyl-2,4,4,5,5,8,8-heptamethyl-6-[4-(sulfanylmethyl)phenyl]nonanoyl]oxypropyl-(3-sulfinopropyl)amino]ethyl-(3-hydroxysulfanylpropyl)-dimethylazanium?
The InChIKey is GRFFZNOUMDMHLG-UHFFFAOYSA-O. The full InChI is InChI=1S/C40H74N2O5S3/c1-36(2,3)29-34(33-19-17-32(30-48)18-20-33)39(9,10)38(7,8)31-40(11,37(4,5)6)35(43)47-26-14-21-41(22-15-28-50(45)46)23-25-42(12,13)24-16-27-49-44/h17-20,34H,14-16,21-31H2,1-13H3,(H2-,44,45,46,48)/p+1.
What are the key properties of 2-[3-[2-tert-butyl-2,4,4,5,5,8,8-heptamethyl-6-[4-(sulfanylmethyl)phenyl]nonanoyl]oxypropyl-(3-sulfinopropyl)amino]ethyl-(3-hydroxysulfanylpropyl)-dimethylazanium?
2-[3-[2-tert-butyl-2,4,4,5,5,8,8-heptamethyl-6-[4-(sulfanylmethyl)phenyl]nonanoyl]oxypropyl-(3-sulfinopropyl)amino]ethyl-(3-hydroxysulfanylpropyl)-dimethylazanium has a molecular weight of 760.25 g/mol, XLogP of 9.65, 23 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-tert-butyl-2,4,4,5,5,8,8-heptamethyl-6-[4-(sulfanylmethyl)phenyl]nonanoyl]oxypropyl-(3-sulfinopropyl)amino]ethyl-(3-hydroxysulfanylpropyl)-dimethylazanium is sourced from PubChem (CID 171508546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).