[(4S,10S)-24-(dioctylsulfoniomethyl)-3,9,16,19,22-pentaoxo-2,8,15,18,21-pentazatricyclo[21.3.1.04,8]heptacosa-1(27),23,25-trien-10-yl]azanium

C39H66N6O5S+2 — CID 91930836

IUPAC[(4S,10S)-24-(dioctylsulfoniomethyl)-3,9,16,19,22-pentaoxo-2,8,15,18,21-pentazatricyclo[21.3.1.04,8]heptacosa-1(27),23,25-trien-10-yl]azanium
SMILESCCCCCCCC[S+](CCCCCCCC)Cc1ccc2cc1C(=O)NCC(=O)NCC(=O)NCCCC[C@H]([NH3+])C(=O)N1CCC[C@H]1C(=O)N2
InChIInChI=1S/C39H64N6O5S/c1-3-5-7-9-11-15-24-51(25-16-12-10-8-6-4-2)29-30-20-21-31-26-32(30)37(48)43-28-36(47)42-27-35(46)41-22-14-13-18-33(40)39(50)45-23-17-19-34(45)38(49)44-31/h20-21,26,33-34H,3-19,22-25,27-29,40H2,1-2H3,(H3-,41,42,43,44,46,47,48,49)/p+2/t33-,34-/m0/s1
InChIKeyUBURWUTUUCDZMM-HEVIKAOCSA-P
MW731.06 g/mol
LogP4.21
Rot. Bonds16

About [(4S,10S)-24-(dioctylsulfoniomethyl)-3,9,16,19,22-pentaoxo-2,8,15,18,21-pentazatricyclo[21.3.1.04,8]heptacosa-1(27),23,25-trien-10-yl]azanium

[(4S,10S)-24-(dioctylsulfoniomethyl)-3,9,16,19,22-pentaoxo-2,8,15,18,21-pentazatricyclo[21.3.1.04,8]heptacosa-1(27),23,25-trien-10-yl]azanium (PubChem CID 91930836) has the molecular formula C39H66N6O5S+2 and a molecular weight of 731.06 g/mol. Its IUPAC name is [(4S,10S)-24-(dioctylsulfoniomethyl)-3,9,16,19,22-pentaoxo-2,8,15,18,21-pentazatricyclo[21.3.1.04,8]heptacosa-1(27),23,25-trien-10-yl]azanium.

Molecular Properties

Compound Name[(4S,10S)-24-(dioctylsulfoniomethyl)-3,9,16,19,22-pentaoxo-2,8,15,18,21-pentazatricyclo[21.3.1.04,8]heptacosa-1(27),23,25-trien-10-yl]azanium
PubChem CID91930836
Molecular FormulaC39H66N6O5S+2
Molecular Weight731.06 g/mol
Exact Mass730.48
IUPAC Name[(4S,10S)-24-(dioctylsulfoniomethyl)-3,9,16,19,22-pentaoxo-2,8,15,18,21-pentazatricyclo[21.3.1.04,8]heptacosa-1(27),23,25-trien-10-yl]azanium
SMILESCCCCCCCC[S+](CCCCCCCC)Cc1ccc2cc1C(=O)NCC(=O)NCC(=O)NCCCC[C@H]([NH3+])C(=O)N1CCC[C@H]1C(=O)N2
InChIInChI=1S/C39H64N6O5S/c1-3-5-7-9-11-15-24-51(25-16-12-10-8-6-4-2)29-30-20-21-31-26-32(30)37(48)43-28-36(47)42-27-35(46)41-22-14-13-18-33(40)39(50)45-23-17-19-34(45)38(49)44-31/h20-21,26,33-34H,3-19,22-25,27-29,40H2,1-2H3,(H3-,41,42,43,44,46,47,48,49)/p+2/t33-,34-/m0/s1
InChIKeyUBURWUTUUCDZMM-HEVIKAOCSA-P
XLogP4.21
TPSA164.35 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms51
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500731.06
LogP ≤ 54.21
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(4S,10S)-24-(dioctylsulfoniomethyl)-3,9,16,19,22-pentaoxo-2,8,15,18,21-pentazatricyclo[21.3.1.04,8]heptacosa-1(27),23,25-trien-10-yl]azanium with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(4S,10S)-24-(dioctylsulfoniomethyl)-3,9,16,19,22-pentaoxo-2,8,15,18,21-pentazatricyclo[21.3.1.04,8]heptacosa-1(27),23,25-trien-10-yl]azanium?
The IUPAC name of [(4S,10S)-24-(dioctylsulfoniomethyl)-3,9,16,19,22-pentaoxo-2,8,15,18,21-pentazatricyclo[21.3.1.04,8]heptacosa-1(27),23,25-trien-10-yl]azanium (CID 91930836) is [(4S,10S)-24-(dioctylsulfoniomethyl)-3,9,16,19,22-pentaoxo-2,8,15,18,21-pentazatricyclo[21.3.1.04,8]heptacosa-1(27),23,25-trien-10-yl]azanium.
What is the SMILES notation for [(4S,10S)-24-(dioctylsulfoniomethyl)-3,9,16,19,22-pentaoxo-2,8,15,18,21-pentazatricyclo[21.3.1.04,8]heptacosa-1(27),23,25-trien-10-yl]azanium?
The canonical SMILES for [(4S,10S)-24-(dioctylsulfoniomethyl)-3,9,16,19,22-pentaoxo-2,8,15,18,21-pentazatricyclo[21.3.1.04,8]heptacosa-1(27),23,25-trien-10-yl]azanium is CCCCCCCC[S+](CCCCCCCC)Cc1ccc2cc1C(=O)NCC(=O)NCC(=O)NCCCC[C@H]([NH3+])C(=O)N1CCC[C@H]1C(=O)N2.
What is the InChIKey of [(4S,10S)-24-(dioctylsulfoniomethyl)-3,9,16,19,22-pentaoxo-2,8,15,18,21-pentazatricyclo[21.3.1.04,8]heptacosa-1(27),23,25-trien-10-yl]azanium?
The InChIKey is UBURWUTUUCDZMM-HEVIKAOCSA-P. The full InChI is InChI=1S/C39H64N6O5S/c1-3-5-7-9-11-15-24-51(25-16-12-10-8-6-4-2)29-30-20-21-31-26-32(30)37(48)43-28-36(47)42-27-35(46)41-22-14-13-18-33(40)39(50)45-23-17-19-34(45)38(49)44-31/h20-21,26,33-34H,3-19,22-25,27-29,40H2,1-2H3,(H3-,41,42,43,44,46,47,48,49)/p+2/t33-,34-/m0/s1.
What are the key properties of [(4S,10S)-24-(dioctylsulfoniomethyl)-3,9,16,19,22-pentaoxo-2,8,15,18,21-pentazatricyclo[21.3.1.04,8]heptacosa-1(27),23,25-trien-10-yl]azanium?
[(4S,10S)-24-(dioctylsulfoniomethyl)-3,9,16,19,22-pentaoxo-2,8,15,18,21-pentazatricyclo[21.3.1.04,8]heptacosa-1(27),23,25-trien-10-yl]azanium has a molecular weight of 731.06 g/mol, XLogP of 4.21, 16 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S,10S)-24-(dioctylsulfoniomethyl)-3,9,16,19,22-pentaoxo-2,8,15,18,21-pentazatricyclo[21.3.1.04,8]heptacosa-1(27),23,25-trien-10-yl]azanium is sourced from PubChem (CID 91930836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).