CID 59866902

C12H25N3O2S+ — CID 59866902

IUPAC—
SMILESC[N+](C)(C)CCCNC(=O)CCSC[CH]C(N)=O
InChIInChI=1S/C12H24N3O2S/c1-15(2,3)8-4-7-14-12(17)6-10-18-9-5-11(13)16/h5H,4,6-10H2,1-3H3,(H2-,13,14,16,17)/p+1
InChIKeyFSRPRGRSEKJXQB-UHFFFAOYSA-O
MW275.42 g/mol
LogP0.01
Rot. Bonds10

About CID 59866902

CID 59866902 (PubChem CID 59866902) has the molecular formula C12H25N3O2S+ and a molecular weight of 275.42 g/mol.

Molecular Properties

Compound NameCID 59866902
PubChem CID59866902
Molecular FormulaC12H25N3O2S+
Molecular Weight275.42 g/mol
Exact Mass275.17
IUPAC Name—
SMILESC[N+](C)(C)CCCNC(=O)CCSC[CH]C(N)=O
InChIInChI=1S/C12H24N3O2S/c1-15(2,3)8-4-7-14-12(17)6-10-18-9-5-11(13)16/h5H,4,6-10H2,1-3H3,(H2-,13,14,16,17)/p+1
InChIKeyFSRPRGRSEKJXQB-UHFFFAOYSA-O
XLogP0.01
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.42
LogP ≤ 50.01
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 59866902?
The IUPAC name of CID 59866902 (CID 59866902) is not available.
What is the SMILES notation for CID 59866902?
The canonical SMILES for CID 59866902 is C[N+](C)(C)CCCNC(=O)CCSC[CH]C(N)=O.
What is the InChIKey of CID 59866902?
The InChIKey is FSRPRGRSEKJXQB-UHFFFAOYSA-O. The full InChI is InChI=1S/C12H24N3O2S/c1-15(2,3)8-4-7-14-12(17)6-10-18-9-5-11(13)16/h5H,4,6-10H2,1-3H3,(H2-,13,14,16,17)/p+1.
What are the key properties of CID 59866902?
CID 59866902 has a molecular weight of 275.42 g/mol, XLogP of 0.01, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 59866902 is sourced from PubChem (CID 59866902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).