CID 134799002

C18H28N6O4S — CID 134799002

IUPAC—
SMILESCC(=O)N1CCN(C(=O)C2CCc3nnc(C4CCN([S+](C)(=O)[O-])CC4)n32)CC1
InChIInChI=1S/C18H28N6O4S/c1-13(25)21-9-11-22(12-10-21)18(26)15-3-4-16-19-20-17(24(15)16)14-5-7-23(8-6-14)29(2,27)28/h14-15H,3-12H2,1-2H3
InChIKeyLTYJOENUUMDKKG-UHFFFAOYSA-N
MW424.53 g/mol
LogP-0.19
Rot. Bonds3

About CID 134799002

CID 134799002 (PubChem CID 134799002) has the molecular formula C18H28N6O4S and a molecular weight of 424.53 g/mol.

Molecular Properties

Compound NameCID 134799002
PubChem CID134799002
Molecular FormulaC18H28N6O4S
Molecular Weight424.53 g/mol
Exact Mass424.19
IUPAC Name—
SMILESCC(=O)N1CCN(C(=O)C2CCc3nnc(C4CCN([S+](C)(=O)[O-])CC4)n32)CC1
InChIInChI=1S/C18H28N6O4S/c1-13(25)21-9-11-22(12-10-21)18(26)15-3-4-16-19-20-17(24(15)16)14-5-7-23(8-6-14)29(2,27)28/h14-15H,3-12H2,1-2H3
InChIKeyLTYJOENUUMDKKG-UHFFFAOYSA-N
XLogP-0.19
TPSA114.70 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.53
LogP ≤ 5-0.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 134799002?
The IUPAC name of CID 134799002 (CID 134799002) is not available.
What is the SMILES notation for CID 134799002?
The canonical SMILES for CID 134799002 is CC(=O)N1CCN(C(=O)C2CCc3nnc(C4CCN([S+](C)(=O)[O-])CC4)n32)CC1.
What is the InChIKey of CID 134799002?
The InChIKey is LTYJOENUUMDKKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N6O4S/c1-13(25)21-9-11-22(12-10-21)18(26)15-3-4-16-19-20-17(24(15)16)14-5-7-23(8-6-14)29(2,27)28/h14-15H,3-12H2,1-2H3.
What are the key properties of CID 134799002?
CID 134799002 has a molecular weight of 424.53 g/mol, XLogP of -0.19, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 134799002 is sourced from PubChem (CID 134799002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).