CID 143278662

C12H23N2O2S+ — CID 143278662

IUPAC—
SMILESC/C=C(\C=C/C(=C/[S+](C)(N)=O)OC)CCNC
InChIInChI=1S/C12H23N2O2S/c1-5-11(8-9-14-2)6-7-12(16-3)10-17(4,13)15/h5-7,10,14H,8-9H2,1-4H3,(H2,13,15)/q+1/b7-6-,11-5+,12-10-
InChIKeySNHUMRKMYLRZHB-RQXNCTAUSA-N
MW259.40 g/mol
LogP1.59
Rot. Bonds7

About CID 143278662

CID 143278662 (PubChem CID 143278662) has the molecular formula C12H23N2O2S+ and a molecular weight of 259.40 g/mol.

Molecular Properties

Compound NameCID 143278662
PubChem CID143278662
Molecular FormulaC12H23N2O2S+
Molecular Weight259.40 g/mol
Exact Mass259.15
IUPAC Name—
SMILESC/C=C(\C=C/C(=C/[S+](C)(N)=O)OC)CCNC
InChIInChI=1S/C12H23N2O2S/c1-5-11(8-9-14-2)6-7-12(16-3)10-17(4,13)15/h5-7,10,14H,8-9H2,1-4H3,(H2,13,15)/q+1/b7-6-,11-5+,12-10-
InChIKeySNHUMRKMYLRZHB-RQXNCTAUSA-N
XLogP1.59
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.40
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of CID 143278662?
The IUPAC name of CID 143278662 (CID 143278662) is not available.
What is the SMILES notation for CID 143278662?
The canonical SMILES for CID 143278662 is C/C=C(\C=C/C(=C/[S+](C)(N)=O)OC)CCNC.
What is the InChIKey of CID 143278662?
The InChIKey is SNHUMRKMYLRZHB-RQXNCTAUSA-N. The full InChI is InChI=1S/C12H23N2O2S/c1-5-11(8-9-14-2)6-7-12(16-3)10-17(4,13)15/h5-7,10,14H,8-9H2,1-4H3,(H2,13,15)/q+1/b7-6-,11-5+,12-10-.
What are the key properties of CID 143278662?
CID 143278662 has a molecular weight of 259.40 g/mol, XLogP of 1.59, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 143278662 is sourced from PubChem (CID 143278662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).