sodium N-[(4-methylphenyl)methyl]-N-[2,3,5,6-tetrahydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexyl]carbamodithioate

C21H32NNaO10S2 — CID 23664988

IUPACsodium N-[(4-methylphenyl)methyl]-N-[2,3,5,6-tetrahydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexyl]carbamodithioate
SMILESCc1ccc(CN(CC(O)C(O)C(OC2OC(CO)C(O)C(O)C2O)C(O)CO)C(=S)[S-])cc1.[Na+]
InChIInChI=1S/C21H33NO10S2.Na/c1-10-2-4-11(5-3-10)6-22(21(33)34)7-12(25)15(27)19(13(26)8-23)32-20-18(30)17(29)16(28)14(9-24)31-20;/h2-5,12-20,23-30H,6-9H2,1H3,(H,33,34);/q;+1/p-1
InChIKeyXGMAVMGFXICSCU-UHFFFAOYSA-M
MW545.61 g/mol
LogP-6.11
Rot. Bonds11

About sodium N-[(4-methylphenyl)methyl]-N-[2,3,5,6-tetrahydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexyl]carbamodithioate

sodium N-[(4-methylphenyl)methyl]-N-[2,3,5,6-tetrahydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexyl]carbamodithioate (PubChem CID 23664988) has the molecular formula C21H32NNaO10S2 and a molecular weight of 545.61 g/mol. Its IUPAC name is sodium N-[(4-methylphenyl)methyl]-N-[2,3,5,6-tetrahydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexyl]carbamodithioate.

Molecular Properties

Compound Namesodium N-[(4-methylphenyl)methyl]-N-[2,3,5,6-tetrahydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexyl]carbamodithioate
PubChem CID23664988
Molecular FormulaC21H32NNaO10S2
Molecular Weight545.61 g/mol
Exact Mass545.14
IUPAC Namesodium N-[(4-methylphenyl)methyl]-N-[2,3,5,6-tetrahydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexyl]carbamodithioate
SMILESCc1ccc(CN(CC(O)C(O)C(OC2OC(CO)C(O)C(O)C2O)C(O)CO)C(=S)[S-])cc1.[Na+]
InChIInChI=1S/C21H33NO10S2.Na/c1-10-2-4-11(5-3-10)6-22(21(33)34)7-12(25)15(27)19(13(26)8-23)32-20-18(30)17(29)16(28)14(9-24)31-20;/h2-5,12-20,23-30H,6-9H2,1H3,(H,33,34);/q;+1/p-1
InChIKeyXGMAVMGFXICSCU-UHFFFAOYSA-M
XLogP-6.11
TPSA183.54 Ų
H-Bond Donors8
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500545.61
LogP ≤ 5-6.11
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of sodium N-[(4-methylphenyl)methyl]-N-[2,3,5,6-tetrahydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexyl]carbamodithioate?
The IUPAC name of sodium N-[(4-methylphenyl)methyl]-N-[2,3,5,6-tetrahydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexyl]carbamodithioate (CID 23664988) is sodium N-[(4-methylphenyl)methyl]-N-[2,3,5,6-tetrahydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexyl]carbamodithioate.
What is the SMILES notation for sodium N-[(4-methylphenyl)methyl]-N-[2,3,5,6-tetrahydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexyl]carbamodithioate?
The canonical SMILES for sodium N-[(4-methylphenyl)methyl]-N-[2,3,5,6-tetrahydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexyl]carbamodithioate is Cc1ccc(CN(CC(O)C(O)C(OC2OC(CO)C(O)C(O)C2O)C(O)CO)C(=S)[S-])cc1.[Na+].
What is the InChIKey of sodium N-[(4-methylphenyl)methyl]-N-[2,3,5,6-tetrahydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexyl]carbamodithioate?
The InChIKey is XGMAVMGFXICSCU-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H33NO10S2.Na/c1-10-2-4-11(5-3-10)6-22(21(33)34)7-12(25)15(27)19(13(26)8-23)32-20-18(30)17(29)16(28)14(9-24)31-20;/h2-5,12-20,23-30H,6-9H2,1H3,(H,33,34);/q;+1/p-1.
What are the key properties of sodium N-[(4-methylphenyl)methyl]-N-[2,3,5,6-tetrahydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexyl]carbamodithioate?
sodium N-[(4-methylphenyl)methyl]-N-[2,3,5,6-tetrahydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexyl]carbamodithioate has a molecular weight of 545.61 g/mol, XLogP of -6.11, 11 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for sodium N-[(4-methylphenyl)methyl]-N-[2,3,5,6-tetrahydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexyl]carbamodithioate is sourced from PubChem (CID 23664988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).