CID 71468260

C24H39NO5S — CID 71468260

IUPAC—
SMILESCC1CCN(C[C@@H]2C(=O)O[C@H]3[C@H]2CCC2(CC2)[C@@H]2CCC4(CC4)[C@H]32)CC1.CS(=O)(=O)O
InChIInChI=1S/C23H35NO2.CH4O3S/c1-15-4-12-24(13-5-15)14-17-16-2-6-22(8-9-22)18-3-7-23(10-11-23)19(18)20(16)26-21(17)25;1-5(2,3)4/h15-20H,2-14H2,1H3;1H3,(H,2,3,4)/t16-,17-,18+,19-,20-;/m0./s1
InChIKeyMEPOSXVBUMJCAF-PUUHLBMISA-N
MW453.65 g/mol
LogP3.76
Rot. Bonds2

About CID 71468260

CID 71468260 (PubChem CID 71468260) has the molecular formula C24H39NO5S and a molecular weight of 453.65 g/mol.

Molecular Properties

Compound NameCID 71468260
PubChem CID71468260
Molecular FormulaC24H39NO5S
Molecular Weight453.65 g/mol
Exact Mass453.25
IUPAC Name—
SMILESCC1CCN(C[C@@H]2C(=O)O[C@H]3[C@H]2CCC2(CC2)[C@@H]2CCC4(CC4)[C@H]32)CC1.CS(=O)(=O)O
InChIInChI=1S/C23H35NO2.CH4O3S/c1-15-4-12-24(13-5-15)14-17-16-2-6-22(8-9-22)18-3-7-23(10-11-23)19(18)20(16)26-21(17)25;1-5(2,3)4/h15-20H,2-14H2,1H3;1H3,(H,2,3,4)/t16-,17-,18+,19-,20-;/m0./s1
InChIKeyMEPOSXVBUMJCAF-PUUHLBMISA-N
XLogP3.76
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.65
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 71468260?
The IUPAC name of CID 71468260 (CID 71468260) is not available.
What is the SMILES notation for CID 71468260?
The canonical SMILES for CID 71468260 is CC1CCN(C[C@@H]2C(=O)O[C@H]3[C@H]2CCC2(CC2)[C@@H]2CCC4(CC4)[C@H]32)CC1.CS(=O)(=O)O.
What is the InChIKey of CID 71468260?
The InChIKey is MEPOSXVBUMJCAF-PUUHLBMISA-N. The full InChI is InChI=1S/C23H35NO2.CH4O3S/c1-15-4-12-24(13-5-15)14-17-16-2-6-22(8-9-22)18-3-7-23(10-11-23)19(18)20(16)26-21(17)25;1-5(2,3)4/h15-20H,2-14H2,1H3;1H3,(H,2,3,4)/t16-,17-,18+,19-,20-;/m0./s1.
What are the key properties of CID 71468260?
CID 71468260 has a molecular weight of 453.65 g/mol, XLogP of 3.76, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 71468260 is sourced from PubChem (CID 71468260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).