CID 134810245

C19H28N2O4S2 — CID 134810245

IUPAC—
SMILESCC1(C)C(=O)N(CC2CCOCC2)[C@H]2CN(Cc3cccs3)C[C@@H]2[S+]1(=O)[O-]
InChIInChI=1S/C19H28N2O4S2/c1-19(2)18(22)21(10-14-5-7-25-8-6-14)16-12-20(11-15-4-3-9-26-15)13-17(16)27(19,23)24/h3-4,9,14,16-17H,5-8,10-13H2,1-2H3/t16-,17-/m0/s1
InChIKeyJQNBOKMGELZEDR-IRXDYDNUSA-N
MW412.58 g/mol
LogP1.98
Rot. Bonds4

About CID 134810245

CID 134810245 (PubChem CID 134810245) has the molecular formula C19H28N2O4S2 and a molecular weight of 412.58 g/mol.

Molecular Properties

Compound NameCID 134810245
PubChem CID134810245
Molecular FormulaC19H28N2O4S2
Molecular Weight412.58 g/mol
Exact Mass412.15
IUPAC Name—
SMILESCC1(C)C(=O)N(CC2CCOCC2)[C@H]2CN(Cc3cccs3)C[C@@H]2[S+]1(=O)[O-]
InChIInChI=1S/C19H28N2O4S2/c1-19(2)18(22)21(10-14-5-7-25-8-6-14)16-12-20(11-15-4-3-9-26-15)13-17(16)27(19,23)24/h3-4,9,14,16-17H,5-8,10-13H2,1-2H3/t16-,17-/m0/s1
InChIKeyJQNBOKMGELZEDR-IRXDYDNUSA-N
XLogP1.98
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.58
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 134810245?
The IUPAC name of CID 134810245 (CID 134810245) is not available.
What is the SMILES notation for CID 134810245?
The canonical SMILES for CID 134810245 is CC1(C)C(=O)N(CC2CCOCC2)[C@H]2CN(Cc3cccs3)C[C@@H]2[S+]1(=O)[O-].
What is the InChIKey of CID 134810245?
The InChIKey is JQNBOKMGELZEDR-IRXDYDNUSA-N. The full InChI is InChI=1S/C19H28N2O4S2/c1-19(2)18(22)21(10-14-5-7-25-8-6-14)16-12-20(11-15-4-3-9-26-15)13-17(16)27(19,23)24/h3-4,9,14,16-17H,5-8,10-13H2,1-2H3/t16-,17-/m0/s1.
What are the key properties of CID 134810245?
CID 134810245 has a molecular weight of 412.58 g/mol, XLogP of 1.98, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 134810245 is sourced from PubChem (CID 134810245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).