CID 71468373

C21H35NO6S — CID 71468373

IUPAC—
SMILESCN(CCO)C[C@@H]1C(=O)O[C@H]2[C@H]1CCC1(CC1)[C@@H]1CCC3(CC3)[C@H]21.CS(=O)(=O)O
InChIInChI=1S/C20H31NO3.CH4O3S/c1-21(10-11-22)12-14-13-2-4-19(6-7-19)15-3-5-20(8-9-20)16(15)17(13)24-18(14)23;1-5(2,3)4/h13-17,22H,2-12H2,1H3;1H3,(H,2,3,4)/t13-,14-,15+,16-,17-;/m0./s1
InChIKeyUADCOTKOQXLJOQ-CFQVWIKJSA-N
MW429.58 g/mol
LogP1.95
Rot. Bonds4

About CID 71468373

CID 71468373 (PubChem CID 71468373) has the molecular formula C21H35NO6S and a molecular weight of 429.58 g/mol.

Molecular Properties

Compound NameCID 71468373
PubChem CID71468373
Molecular FormulaC21H35NO6S
Molecular Weight429.58 g/mol
Exact Mass429.22
IUPAC Name—
SMILESCN(CCO)C[C@@H]1C(=O)O[C@H]2[C@H]1CCC1(CC1)[C@@H]1CCC3(CC3)[C@H]21.CS(=O)(=O)O
InChIInChI=1S/C20H31NO3.CH4O3S/c1-21(10-11-22)12-14-13-2-4-19(6-7-19)15-3-5-20(8-9-20)16(15)17(13)24-18(14)23;1-5(2,3)4/h13-17,22H,2-12H2,1H3;1H3,(H,2,3,4)/t13-,14-,15+,16-,17-;/m0./s1
InChIKeyUADCOTKOQXLJOQ-CFQVWIKJSA-N
XLogP1.95
TPSA104.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.58
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 71468373?
The IUPAC name of CID 71468373 (CID 71468373) is not available.
What is the SMILES notation for CID 71468373?
The canonical SMILES for CID 71468373 is CN(CCO)C[C@@H]1C(=O)O[C@H]2[C@H]1CCC1(CC1)[C@@H]1CCC3(CC3)[C@H]21.CS(=O)(=O)O.
What is the InChIKey of CID 71468373?
The InChIKey is UADCOTKOQXLJOQ-CFQVWIKJSA-N. The full InChI is InChI=1S/C20H31NO3.CH4O3S/c1-21(10-11-22)12-14-13-2-4-19(6-7-19)15-3-5-20(8-9-20)16(15)17(13)24-18(14)23;1-5(2,3)4/h13-17,22H,2-12H2,1H3;1H3,(H,2,3,4)/t13-,14-,15+,16-,17-;/m0./s1.
What are the key properties of CID 71468373?
CID 71468373 has a molecular weight of 429.58 g/mol, XLogP of 1.95, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 71468373 is sourced from PubChem (CID 71468373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).