CID 58787255

C14H26BN3O3S — CID 58787255

IUPAC—
SMILES[B]N1CCC(N2CC(C)(C)C(N(C)S(=O)(=O)CC)C2=O)CC1
InChIInChI=1S/C14H26BN3O3S/c1-5-22(20,21)16(4)12-13(19)18(10-14(12,2)3)11-6-8-17(15)9-7-11/h11-12H,5-10H2,1-4H3
InChIKeyVCGNDDFTTHIANE-UHFFFAOYSA-N
MW327.26 g/mol
LogP0.05
Rot. Bonds4

About CID 58787255

CID 58787255 (PubChem CID 58787255) has the molecular formula C14H26BN3O3S and a molecular weight of 327.26 g/mol.

Molecular Properties

Compound NameCID 58787255
PubChem CID58787255
Molecular FormulaC14H26BN3O3S
Molecular Weight327.26 g/mol
Exact Mass327.18
IUPAC Name—
SMILES[B]N1CCC(N2CC(C)(C)C(N(C)S(=O)(=O)CC)C2=O)CC1
InChIInChI=1S/C14H26BN3O3S/c1-5-22(20,21)16(4)12-13(19)18(10-14(12,2)3)11-6-8-17(15)9-7-11/h11-12H,5-10H2,1-4H3
InChIKeyVCGNDDFTTHIANE-UHFFFAOYSA-N
XLogP0.05
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.26
LogP ≤ 50.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 58787255?
The IUPAC name of CID 58787255 (CID 58787255) is not available.
What is the SMILES notation for CID 58787255?
The canonical SMILES for CID 58787255 is [B]N1CCC(N2CC(C)(C)C(N(C)S(=O)(=O)CC)C2=O)CC1.
What is the InChIKey of CID 58787255?
The InChIKey is VCGNDDFTTHIANE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26BN3O3S/c1-5-22(20,21)16(4)12-13(19)18(10-14(12,2)3)11-6-8-17(15)9-7-11/h11-12H,5-10H2,1-4H3.
What are the key properties of CID 58787255?
CID 58787255 has a molecular weight of 327.26 g/mol, XLogP of 0.05, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 58787255 is sourced from PubChem (CID 58787255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).