CID 24988490

C35H50N2O9S2 — CID 24988490

IUPAC—
SMILESC1CN(CC2CCC3(CC2)OOC2(O3)C3CC4CC(C3)CC2C4)CCN1.Cc1ccc(S(=O)(=O)O)cc1.Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C21H34N2O3.2C7H8O3S/c1-3-20(4-2-15(1)14-23-7-5-22-6-8-23)24-21(26-25-20)18-10-16-9-17(12-18)13-19(21)11-16;2*1-6-2-4-7(5-3-6)11(8,9)10/h15-19,22H,1-14H2;2*2-5H,1H3,(H,8,9,10)
InChIKeyBLUBTQMSYBYOFJ-UHFFFAOYSA-N
MW706.92 g/mol
LogP5.39
Rot. Bonds4

About CID 24988490

CID 24988490 (PubChem CID 24988490) has the molecular formula C35H50N2O9S2 and a molecular weight of 706.92 g/mol.

Molecular Properties

Compound NameCID 24988490
PubChem CID24988490
Molecular FormulaC35H50N2O9S2
Molecular Weight706.92 g/mol
Exact Mass706.30
IUPAC Name—
SMILESC1CN(CC2CCC3(CC2)OOC2(O3)C3CC4CC(C3)CC2C4)CCN1.Cc1ccc(S(=O)(=O)O)cc1.Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C21H34N2O3.2C7H8O3S/c1-3-20(4-2-15(1)14-23-7-5-22-6-8-23)24-21(26-25-20)18-10-16-9-17(12-18)13-19(21)11-16;2*1-6-2-4-7(5-3-6)11(8,9)10/h15-19,22H,1-14H2;2*2-5H,1H3,(H,8,9,10)
InChIKeyBLUBTQMSYBYOFJ-UHFFFAOYSA-N
XLogP5.39
TPSA151.70 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500706.92
LogP ≤ 55.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 24988490?
The IUPAC name of CID 24988490 (CID 24988490) is not available.
What is the SMILES notation for CID 24988490?
The canonical SMILES for CID 24988490 is C1CN(CC2CCC3(CC2)OOC2(O3)C3CC4CC(C3)CC2C4)CCN1.Cc1ccc(S(=O)(=O)O)cc1.Cc1ccc(S(=O)(=O)O)cc1.
What is the InChIKey of CID 24988490?
The InChIKey is BLUBTQMSYBYOFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N2O3.2C7H8O3S/c1-3-20(4-2-15(1)14-23-7-5-22-6-8-23)24-21(26-25-20)18-10-16-9-17(12-18)13-19(21)11-16;2*1-6-2-4-7(5-3-6)11(8,9)10/h15-19,22H,1-14H2;2*2-5H,1H3,(H,8,9,10).
What are the key properties of CID 24988490?
CID 24988490 has a molecular weight of 706.92 g/mol, XLogP of 5.39, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for CID 24988490 is sourced from PubChem (CID 24988490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).