CID 159628034

C22H30N6O3S+2 — CID 159628034

IUPAC—
SMILESCc1[nH][n+](C)c(C)c1N[S+](=O)(O)c1ccc(NCc2ccc(N3CCOCC3)cc2)nc1
InChIInChI=1S/C22H28N6O3S/c1-16-22(17(2)27(3)25-16)26-32(29,30)20-8-9-21(24-15-20)23-14-18-4-6-19(7-5-18)28-10-12-31-13-11-28/h4-9,15H,10-14H2,1-3H3,(H2-,23,24,26,29,30)/p+2
InChIKeyCKUSQJKLCJBAKZ-UHFFFAOYSA-P
MW458.59 g/mol
LogP2.66
Rot. Bonds7

About CID 159628034

CID 159628034 (PubChem CID 159628034) has the molecular formula C22H30N6O3S+2 and a molecular weight of 458.59 g/mol.

Molecular Properties

Compound NameCID 159628034
PubChem CID159628034
Molecular FormulaC22H30N6O3S+2
Molecular Weight458.59 g/mol
Exact Mass458.21
IUPAC Name—
SMILESCc1[nH][n+](C)c(C)c1N[S+](=O)(O)c1ccc(NCc2ccc(N3CCOCC3)cc2)nc1
InChIInChI=1S/C22H28N6O3S/c1-16-22(17(2)27(3)25-16)26-32(29,30)20-8-9-21(24-15-20)23-14-18-4-6-19(7-5-18)28-10-12-31-13-11-28/h4-9,15H,10-14H2,1-3H3,(H2-,23,24,26,29,30)/p+2
InChIKeyCKUSQJKLCJBAKZ-UHFFFAOYSA-P
XLogP2.66
TPSA106.39 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.59
LogP ≤ 52.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 159628034?
The IUPAC name of CID 159628034 (CID 159628034) is not available.
What is the SMILES notation for CID 159628034?
The canonical SMILES for CID 159628034 is Cc1[nH][n+](C)c(C)c1N[S+](=O)(O)c1ccc(NCc2ccc(N3CCOCC3)cc2)nc1.
What is the InChIKey of CID 159628034?
The InChIKey is CKUSQJKLCJBAKZ-UHFFFAOYSA-P. The full InChI is InChI=1S/C22H28N6O3S/c1-16-22(17(2)27(3)25-16)26-32(29,30)20-8-9-21(24-15-20)23-14-18-4-6-19(7-5-18)28-10-12-31-13-11-28/h4-9,15H,10-14H2,1-3H3,(H2-,23,24,26,29,30)/p+2.
What are the key properties of CID 159628034?
CID 159628034 has a molecular weight of 458.59 g/mol, XLogP of 2.66, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159628034 is sourced from PubChem (CID 159628034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).