4-[2,11-dimethyl-8-[3-(1,4,7,10,13-pentaoxacyclopentadec-2-yl)propanoyloxy]-3,7,9-tris(4-sulfonatophenyl)dodecan-5-yl]benzenesulfonate

C51H64O19S4-4 — CID 140586164

IUPAC4-[2,11-dimethyl-8-[3-(1,4,7,10,13-pentaoxacyclopentadec-2-yl)propanoyloxy]-3,7,9-tris(4-sulfonatophenyl)dodecan-5-yl]benzenesulfonate
SMILESCC(C)CC(c1ccc(S(=O)(=O)[O-])cc1)C(OC(=O)CCC1COCCOCCOCCOCCO1)C(CC(CC(c1ccc(S(=O)(=O)[O-])cc1)C(C)C)c1ccc(S(=O)(=O)[O-])cc1)c1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C51H68O19S4/c1-35(2)31-48(39-9-18-45(19-10-39)73(59,60)61)51(70-50(52)22-13-42-34-68-28-27-66-24-23-65-25-26-67-29-30-69-42)49(40-11-20-46(21-12-40)74(62,63)64)33-41(37-5-14-43(15-6-37)71(53,54)55)32-47(36(3)4)38-7-16-44(17-8-38)72(56,57)58/h5-12,14-21,35-36,41-42,47-49,51H,13,22-34H2,1-4H3,(H,53,54,55)(H,56,57,58)(H,59,60,61)(H,62,63,64)/p-4
InChIKeyLCDMFHHDXSKTBN-UHFFFAOYSA-J
MW1109.32 g/mol
LogP6.38
Rot. Bonds21

About 4-[2,11-dimethyl-8-[3-(1,4,7,10,13-pentaoxacyclopentadec-2-yl)propanoyloxy]-3,7,9-tris(4-sulfonatophenyl)dodecan-5-yl]benzenesulfonate

4-[2,11-dimethyl-8-[3-(1,4,7,10,13-pentaoxacyclopentadec-2-yl)propanoyloxy]-3,7,9-tris(4-sulfonatophenyl)dodecan-5-yl]benzenesulfonate (PubChem CID 140586164) has the molecular formula C51H64O19S4-4 and a molecular weight of 1109.32 g/mol. Its IUPAC name is 4-[2,11-dimethyl-8-[3-(1,4,7,10,13-pentaoxacyclopentadec-2-yl)propanoyloxy]-3,7,9-tris(4-sulfonatophenyl)dodecan-5-yl]benzenesulfonate.

Molecular Properties

Compound Name4-[2,11-dimethyl-8-[3-(1,4,7,10,13-pentaoxacyclopentadec-2-yl)propanoyloxy]-3,7,9-tris(4-sulfonatophenyl)dodecan-5-yl]benzenesulfonate
PubChem CID140586164
Molecular FormulaC51H64O19S4-4
Molecular Weight1109.32 g/mol
Exact Mass1108.29
IUPAC Name4-[2,11-dimethyl-8-[3-(1,4,7,10,13-pentaoxacyclopentadec-2-yl)propanoyloxy]-3,7,9-tris(4-sulfonatophenyl)dodecan-5-yl]benzenesulfonate
SMILESCC(C)CC(c1ccc(S(=O)(=O)[O-])cc1)C(OC(=O)CCC1COCCOCCOCCOCCO1)C(CC(CC(c1ccc(S(=O)(=O)[O-])cc1)C(C)C)c1ccc(S(=O)(=O)[O-])cc1)c1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C51H68O19S4/c1-35(2)31-48(39-9-18-45(19-10-39)73(59,60)61)51(70-50(52)22-13-42-34-68-28-27-66-24-23-65-25-26-67-29-30-69-42)49(40-11-20-46(21-12-40)74(62,63)64)33-41(37-5-14-43(15-6-37)71(53,54)55)32-47(36(3)4)38-7-16-44(17-8-38)72(56,57)58/h5-12,14-21,35-36,41-42,47-49,51H,13,22-34H2,1-4H3,(H,53,54,55)(H,56,57,58)(H,59,60,61)(H,62,63,64)/p-4
InChIKeyLCDMFHHDXSKTBN-UHFFFAOYSA-J
XLogP6.38
TPSA301.25 Ų
H-Bond Donors
H-Bond Acceptors19
Rotatable Bonds21
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001109.32
LogP ≤ 56.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

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

Analyze 4-[2,11-dimethyl-8-[3-(1,4,7,10,13-pentaoxacyclopentadec-2-yl)propanoyloxy]-3,7,9-tris(4-sulfonatophenyl)dodecan-5-yl]benzenesulfonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[2,11-dimethyl-8-[3-(1,4,7,10,13-pentaoxacyclopentadec-2-yl)propanoyloxy]-3,7,9-tris(4-sulfonatophenyl)dodecan-5-yl]benzenesulfonate?
The IUPAC name of 4-[2,11-dimethyl-8-[3-(1,4,7,10,13-pentaoxacyclopentadec-2-yl)propanoyloxy]-3,7,9-tris(4-sulfonatophenyl)dodecan-5-yl]benzenesulfonate (CID 140586164) is 4-[2,11-dimethyl-8-[3-(1,4,7,10,13-pentaoxacyclopentadec-2-yl)propanoyloxy]-3,7,9-tris(4-sulfonatophenyl)dodecan-5-yl]benzenesulfonate.
What is the SMILES notation for 4-[2,11-dimethyl-8-[3-(1,4,7,10,13-pentaoxacyclopentadec-2-yl)propanoyloxy]-3,7,9-tris(4-sulfonatophenyl)dodecan-5-yl]benzenesulfonate?
The canonical SMILES for 4-[2,11-dimethyl-8-[3-(1,4,7,10,13-pentaoxacyclopentadec-2-yl)propanoyloxy]-3,7,9-tris(4-sulfonatophenyl)dodecan-5-yl]benzenesulfonate is CC(C)CC(c1ccc(S(=O)(=O)[O-])cc1)C(OC(=O)CCC1COCCOCCOCCOCCO1)C(CC(CC(c1ccc(S(=O)(=O)[O-])cc1)C(C)C)c1ccc(S(=O)(=O)[O-])cc1)c1ccc(S(=O)(=O)[O-])cc1.
What is the InChIKey of 4-[2,11-dimethyl-8-[3-(1,4,7,10,13-pentaoxacyclopentadec-2-yl)propanoyloxy]-3,7,9-tris(4-sulfonatophenyl)dodecan-5-yl]benzenesulfonate?
The InChIKey is LCDMFHHDXSKTBN-UHFFFAOYSA-J. The full InChI is InChI=1S/C51H68O19S4/c1-35(2)31-48(39-9-18-45(19-10-39)73(59,60)61)51(70-50(52)22-13-42-34-68-28-27-66-24-23-65-25-26-67-29-30-69-42)49(40-11-20-46(21-12-40)74(62,63)64)33-41(37-5-14-43(15-6-37)71(53,54)55)32-47(36(3)4)38-7-16-44(17-8-38)72(56,57)58/h5-12,14-21,35-36,41-42,47-49,51H,13,22-34H2,1-4H3,(H,53,54,55)(H,56,57,58)(H,59,60,61)(H,62,63,64)/p-4.
What are the key properties of 4-[2,11-dimethyl-8-[3-(1,4,7,10,13-pentaoxacyclopentadec-2-yl)propanoyloxy]-3,7,9-tris(4-sulfonatophenyl)dodecan-5-yl]benzenesulfonate?
4-[2,11-dimethyl-8-[3-(1,4,7,10,13-pentaoxacyclopentadec-2-yl)propanoyloxy]-3,7,9-tris(4-sulfonatophenyl)dodecan-5-yl]benzenesulfonate has a molecular weight of 1109.32 g/mol, XLogP of 6.38, 21 rotatable bonds, 0 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2,11-dimethyl-8-[3-(1,4,7,10,13-pentaoxacyclopentadec-2-yl)propanoyloxy]-3,7,9-tris(4-sulfonatophenyl)dodecan-5-yl]benzenesulfonate is sourced from PubChem (CID 140586164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).