(1S)-2-methyl-1-(2-methyl-3-octadecanethioylsulfanylpropanoyl)pyrrolidin-1-ium-1-carboxylic acid

C28H52NO3S2+ — CID 57292917

IUPAC(1S)-2-methyl-1-(2-methyl-3-octadecanethioylsulfanylpropanoyl)pyrrolidin-1-ium-1-carboxylic acid
SMILESCCCCCCCCCCCCCCCCCC(=S)SCC(C)C(=O)[N@+]1(C(=O)O)CCCC1C
InChIInChI=1S/C28H51NO3S2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-26(33)34-23-24(2)27(30)29(28(31)32)22-19-20-25(29)3/h24-25H,4-23H2,1-3H3/p+1/t24?,25?,29-/m0/s1
InChIKeyFATPADGUUWNQOT-CHMOGPKOSA-O
MW514.86 g/mol
LogP9.15
Rot. Bonds19

About (1S)-2-methyl-1-(2-methyl-3-octadecanethioylsulfanylpropanoyl)pyrrolidin-1-ium-1-carboxylic acid

(1S)-2-methyl-1-(2-methyl-3-octadecanethioylsulfanylpropanoyl)pyrrolidin-1-ium-1-carboxylic acid (PubChem CID 57292917) has the molecular formula C28H52NO3S2+ and a molecular weight of 514.86 g/mol. Its IUPAC name is (1S)-2-methyl-1-(2-methyl-3-octadecanethioylsulfanylpropanoyl)pyrrolidin-1-ium-1-carboxylic acid.

Molecular Properties

Compound Name(1S)-2-methyl-1-(2-methyl-3-octadecanethioylsulfanylpropanoyl)pyrrolidin-1-ium-1-carboxylic acid
PubChem CID57292917
Molecular FormulaC28H52NO3S2+
Molecular Weight514.86 g/mol
Exact Mass514.34
IUPAC Name(1S)-2-methyl-1-(2-methyl-3-octadecanethioylsulfanylpropanoyl)pyrrolidin-1-ium-1-carboxylic acid
SMILESCCCCCCCCCCCCCCCCCC(=S)SCC(C)C(=O)[N@+]1(C(=O)O)CCCC1C
InChIInChI=1S/C28H51NO3S2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-26(33)34-23-24(2)27(30)29(28(31)32)22-19-20-25(29)3/h24-25H,4-23H2,1-3H3/p+1/t24?,25?,29-/m0/s1
InChIKeyFATPADGUUWNQOT-CHMOGPKOSA-O
XLogP9.15
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.86
LogP ≤ 59.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S)-2-methyl-1-(2-methyl-3-octadecanethioylsulfanylpropanoyl)pyrrolidin-1-ium-1-carboxylic acid?
The IUPAC name of (1S)-2-methyl-1-(2-methyl-3-octadecanethioylsulfanylpropanoyl)pyrrolidin-1-ium-1-carboxylic acid (CID 57292917) is (1S)-2-methyl-1-(2-methyl-3-octadecanethioylsulfanylpropanoyl)pyrrolidin-1-ium-1-carboxylic acid.
What is the SMILES notation for (1S)-2-methyl-1-(2-methyl-3-octadecanethioylsulfanylpropanoyl)pyrrolidin-1-ium-1-carboxylic acid?
The canonical SMILES for (1S)-2-methyl-1-(2-methyl-3-octadecanethioylsulfanylpropanoyl)pyrrolidin-1-ium-1-carboxylic acid is CCCCCCCCCCCCCCCCCC(=S)SCC(C)C(=O)[N@+]1(C(=O)O)CCCC1C.
What is the InChIKey of (1S)-2-methyl-1-(2-methyl-3-octadecanethioylsulfanylpropanoyl)pyrrolidin-1-ium-1-carboxylic acid?
The InChIKey is FATPADGUUWNQOT-CHMOGPKOSA-O. The full InChI is InChI=1S/C28H51NO3S2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-26(33)34-23-24(2)27(30)29(28(31)32)22-19-20-25(29)3/h24-25H,4-23H2,1-3H3/p+1/t24?,25?,29-/m0/s1.
What are the key properties of (1S)-2-methyl-1-(2-methyl-3-octadecanethioylsulfanylpropanoyl)pyrrolidin-1-ium-1-carboxylic acid?
(1S)-2-methyl-1-(2-methyl-3-octadecanethioylsulfanylpropanoyl)pyrrolidin-1-ium-1-carboxylic acid has a molecular weight of 514.86 g/mol, XLogP of 9.15, 19 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-2-methyl-1-(2-methyl-3-octadecanethioylsulfanylpropanoyl)pyrrolidin-1-ium-1-carboxylic acid is sourced from PubChem (CID 57292917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).