3-[2-hydroxyethyl-[2-[[5-[2-[2-hydroxyethyl-methyl-(3-sulfonatopropyl)azaniumyl]ethoxycarbonylamino]-1,3,3-trimethylcyclohexyl]methylcarbamoyloxy]ethyl]-methylazaniumyl]propane-1-sulfonate

C28H56N4O12S2 — CID 164809698

IUPAC3-[2-hydroxyethyl-[2-[[5-[2-[2-hydroxyethyl-methyl-(3-sulfonatopropyl)azaniumyl]ethoxycarbonylamino]-1,3,3-trimethylcyclohexyl]methylcarbamoyloxy]ethyl]-methylazaniumyl]propane-1-sulfonate
SMILESCC1(C)CC(NC(=O)OCC[N+](C)(CCO)CCCS(=O)(=O)[O-])CC(C)(CNC(=O)OCC[N+](C)(CCO)CCCS(=O)(=O)[O-])C1
InChIInChI=1S/C28H56N4O12S2/c1-27(2)20-24(30-26(36)44-17-13-32(5,11-15-34)9-7-19-46(40,41)42)21-28(3,22-27)23-29-25(35)43-16-12-31(4,10-14-33)8-6-18-45(37,38)39/h24,33-34H,6-23H2,1-5H3,(H2-2,29,30,35,36,37,38,39,40,41,42)
InChIKeyMAQIFTBCHQSULA-UHFFFAOYSA-N
MW704.91 g/mol
LogP-0.23
Rot. Bonds21

About 3-[2-hydroxyethyl-[2-[[5-[2-[2-hydroxyethyl-methyl-(3-sulfonatopropyl)azaniumyl]ethoxycarbonylamino]-1,3,3-trimethylcyclohexyl]methylcarbamoyloxy]ethyl]-methylazaniumyl]propane-1-sulfonate

3-[2-hydroxyethyl-[2-[[5-[2-[2-hydroxyethyl-methyl-(3-sulfonatopropyl)azaniumyl]ethoxycarbonylamino]-1,3,3-trimethylcyclohexyl]methylcarbamoyloxy]ethyl]-methylazaniumyl]propane-1-sulfonate (PubChem CID 164809698) has the molecular formula C28H56N4O12S2 and a molecular weight of 704.91 g/mol. Its IUPAC name is 3-[2-hydroxyethyl-[2-[[5-[2-[2-hydroxyethyl-methyl-(3-sulfonatopropyl)azaniumyl]ethoxycarbonylamino]-1,3,3-trimethylcyclohexyl]methylcarbamoyloxy]ethyl]-methylazaniumyl]propane-1-sulfonate.

Molecular Properties

Compound Name3-[2-hydroxyethyl-[2-[[5-[2-[2-hydroxyethyl-methyl-(3-sulfonatopropyl)azaniumyl]ethoxycarbonylamino]-1,3,3-trimethylcyclohexyl]methylcarbamoyloxy]ethyl]-methylazaniumyl]propane-1-sulfonate
PubChem CID164809698
Molecular FormulaC28H56N4O12S2
Molecular Weight704.91 g/mol
Exact Mass704.33
IUPAC Name3-[2-hydroxyethyl-[2-[[5-[2-[2-hydroxyethyl-methyl-(3-sulfonatopropyl)azaniumyl]ethoxycarbonylamino]-1,3,3-trimethylcyclohexyl]methylcarbamoyloxy]ethyl]-methylazaniumyl]propane-1-sulfonate
SMILESCC1(C)CC(NC(=O)OCC[N+](C)(CCO)CCCS(=O)(=O)[O-])CC(C)(CNC(=O)OCC[N+](C)(CCO)CCCS(=O)(=O)[O-])C1
InChIInChI=1S/C28H56N4O12S2/c1-27(2)20-24(30-26(36)44-17-13-32(5,11-15-34)9-7-19-46(40,41)42)21-28(3,22-27)23-29-25(35)43-16-12-31(4,10-14-33)8-6-18-45(37,38)39/h24,33-34H,6-23H2,1-5H3,(H2-2,29,30,35,36,37,38,39,40,41,42)
InChIKeyMAQIFTBCHQSULA-UHFFFAOYSA-N
XLogP-0.23
TPSA231.52 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds21
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500704.91
LogP ≤ 5-0.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-hydroxyethyl-[2-[[5-[2-[2-hydroxyethyl-methyl-(3-sulfonatopropyl)azaniumyl]ethoxycarbonylamino]-1,3,3-trimethylcyclohexyl]methylcarbamoyloxy]ethyl]-methylazaniumyl]propane-1-sulfonate?
The IUPAC name of 3-[2-hydroxyethyl-[2-[[5-[2-[2-hydroxyethyl-methyl-(3-sulfonatopropyl)azaniumyl]ethoxycarbonylamino]-1,3,3-trimethylcyclohexyl]methylcarbamoyloxy]ethyl]-methylazaniumyl]propane-1-sulfonate (CID 164809698) is 3-[2-hydroxyethyl-[2-[[5-[2-[2-hydroxyethyl-methyl-(3-sulfonatopropyl)azaniumyl]ethoxycarbonylamino]-1,3,3-trimethylcyclohexyl]methylcarbamoyloxy]ethyl]-methylazaniumyl]propane-1-sulfonate.
What is the SMILES notation for 3-[2-hydroxyethyl-[2-[[5-[2-[2-hydroxyethyl-methyl-(3-sulfonatopropyl)azaniumyl]ethoxycarbonylamino]-1,3,3-trimethylcyclohexyl]methylcarbamoyloxy]ethyl]-methylazaniumyl]propane-1-sulfonate?
The canonical SMILES for 3-[2-hydroxyethyl-[2-[[5-[2-[2-hydroxyethyl-methyl-(3-sulfonatopropyl)azaniumyl]ethoxycarbonylamino]-1,3,3-trimethylcyclohexyl]methylcarbamoyloxy]ethyl]-methylazaniumyl]propane-1-sulfonate is CC1(C)CC(NC(=O)OCC[N+](C)(CCO)CCCS(=O)(=O)[O-])CC(C)(CNC(=O)OCC[N+](C)(CCO)CCCS(=O)(=O)[O-])C1.
What is the InChIKey of 3-[2-hydroxyethyl-[2-[[5-[2-[2-hydroxyethyl-methyl-(3-sulfonatopropyl)azaniumyl]ethoxycarbonylamino]-1,3,3-trimethylcyclohexyl]methylcarbamoyloxy]ethyl]-methylazaniumyl]propane-1-sulfonate?
The InChIKey is MAQIFTBCHQSULA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H56N4O12S2/c1-27(2)20-24(30-26(36)44-17-13-32(5,11-15-34)9-7-19-46(40,41)42)21-28(3,22-27)23-29-25(35)43-16-12-31(4,10-14-33)8-6-18-45(37,38)39/h24,33-34H,6-23H2,1-5H3,(H2-2,29,30,35,36,37,38,39,40,41,42).
What are the key properties of 3-[2-hydroxyethyl-[2-[[5-[2-[2-hydroxyethyl-methyl-(3-sulfonatopropyl)azaniumyl]ethoxycarbonylamino]-1,3,3-trimethylcyclohexyl]methylcarbamoyloxy]ethyl]-methylazaniumyl]propane-1-sulfonate?
3-[2-hydroxyethyl-[2-[[5-[2-[2-hydroxyethyl-methyl-(3-sulfonatopropyl)azaniumyl]ethoxycarbonylamino]-1,3,3-trimethylcyclohexyl]methylcarbamoyloxy]ethyl]-methylazaniumyl]propane-1-sulfonate has a molecular weight of 704.91 g/mol, XLogP of -0.23, 21 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-hydroxyethyl-[2-[[5-[2-[2-hydroxyethyl-methyl-(3-sulfonatopropyl)azaniumyl]ethoxycarbonylamino]-1,3,3-trimethylcyclohexyl]methylcarbamoyloxy]ethyl]-methylazaniumyl]propane-1-sulfonate is sourced from PubChem (CID 164809698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).