CID 59411910

C14H28N3O4S — CID 59411910

IUPAC—
SMILESCC(C)NC(=O)[CH]CSCC(=O)NCCN(CCO)CCO
InChIInChI=1S/C14H28N3O4S/c1-12(2)16-13(20)3-10-22-11-14(21)15-4-5-17(6-8-18)7-9-19/h3,12,18-19H,4-11H2,1-2H3,(H,15,21)(H,16,20)
InChIKeyLBESMIHHSMSBQD-UHFFFAOYSA-N
MW334.46 g/mol
LogP-1.15
Rot. Bonds13

About CID 59411910

CID 59411910 (PubChem CID 59411910) has the molecular formula C14H28N3O4S and a molecular weight of 334.46 g/mol.

Molecular Properties

Compound NameCID 59411910
PubChem CID59411910
Molecular FormulaC14H28N3O4S
Molecular Weight334.46 g/mol
Exact Mass334.18
IUPAC Name—
SMILESCC(C)NC(=O)[CH]CSCC(=O)NCCN(CCO)CCO
InChIInChI=1S/C14H28N3O4S/c1-12(2)16-13(20)3-10-22-11-14(21)15-4-5-17(6-8-18)7-9-19/h3,12,18-19H,4-11H2,1-2H3,(H,15,21)(H,16,20)
InChIKeyLBESMIHHSMSBQD-UHFFFAOYSA-N
XLogP-1.15
TPSA101.90 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.46
LogP ≤ 5-1.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 59411910?
The IUPAC name of CID 59411910 (CID 59411910) is not available.
What is the SMILES notation for CID 59411910?
The canonical SMILES for CID 59411910 is CC(C)NC(=O)[CH]CSCC(=O)NCCN(CCO)CCO.
What is the InChIKey of CID 59411910?
The InChIKey is LBESMIHHSMSBQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28N3O4S/c1-12(2)16-13(20)3-10-22-11-14(21)15-4-5-17(6-8-18)7-9-19/h3,12,18-19H,4-11H2,1-2H3,(H,15,21)(H,16,20).
What are the key properties of CID 59411910?
CID 59411910 has a molecular weight of 334.46 g/mol, XLogP of -1.15, 13 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 59411910 is sourced from PubChem (CID 59411910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).