CID 59866892

C11H23N3O2S+ — CID 59866892

IUPAC—
SMILESC[N+](C)(C)CCCNC(=O)CSC[CH]C(N)=O
InChIInChI=1S/C11H22N3O2S/c1-14(2,3)7-4-6-13-11(16)9-17-8-5-10(12)15/h5H,4,6-9H2,1-3H3,(H2-,12,13,15,16)/p+1
InChIKeyWNNLGWRDFJQDBD-UHFFFAOYSA-O
MW261.39 g/mol
LogP-0.38
Rot. Bonds9

About CID 59866892

CID 59866892 (PubChem CID 59866892) has the molecular formula C11H23N3O2S+ and a molecular weight of 261.39 g/mol.

Molecular Properties

Compound NameCID 59866892
PubChem CID59866892
Molecular FormulaC11H23N3O2S+
Molecular Weight261.39 g/mol
Exact Mass261.15
IUPAC Name—
SMILESC[N+](C)(C)CCCNC(=O)CSC[CH]C(N)=O
InChIInChI=1S/C11H22N3O2S/c1-14(2,3)7-4-6-13-11(16)9-17-8-5-10(12)15/h5H,4,6-9H2,1-3H3,(H2-,12,13,15,16)/p+1
InChIKeyWNNLGWRDFJQDBD-UHFFFAOYSA-O
XLogP-0.38
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.39
LogP ≤ 5-0.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 59866892?
The IUPAC name of CID 59866892 (CID 59866892) is not available.
What is the SMILES notation for CID 59866892?
The canonical SMILES for CID 59866892 is C[N+](C)(C)CCCNC(=O)CSC[CH]C(N)=O.
What is the InChIKey of CID 59866892?
The InChIKey is WNNLGWRDFJQDBD-UHFFFAOYSA-O. The full InChI is InChI=1S/C11H22N3O2S/c1-14(2,3)7-4-6-13-11(16)9-17-8-5-10(12)15/h5H,4,6-9H2,1-3H3,(H2-,12,13,15,16)/p+1.
What are the key properties of CID 59866892?
CID 59866892 has a molecular weight of 261.39 g/mol, XLogP of -0.38, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 59866892 is sourced from PubChem (CID 59866892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).