CID 122687783

C24H35F3N7O2S- — CID 122687783

IUPAC—
SMILESFC(F)(F)c1ccc(C2CCC(NC3CCC4(CCNCC4)CC3)CC2)c(-c2nn[nH]n2)c1.NS(=O)[O-]
InChIInChI=1S/C24H33F3N6.H3NO2S/c25-24(26,27)17-3-6-20(21(15-17)22-30-32-33-31-22)16-1-4-18(5-2-16)29-19-7-9-23(10-8-19)11-13-28-14-12-23;1-4(2)3/h3,6,15-16,18-19,28-29H,1-2,4-5,7-14H2,(H,30,31,32,33);1H2,(H,2,3)/p-1
InChIKeyYEYFMHXDSJTDDW-UHFFFAOYSA-M
MW542.65 g/mol
LogP3.55
Rot. Bonds4

About CID 122687783

CID 122687783 (PubChem CID 122687783) has the molecular formula C24H35F3N7O2S- and a molecular weight of 542.65 g/mol.

Molecular Properties

Compound NameCID 122687783
PubChem CID122687783
Molecular FormulaC24H35F3N7O2S-
Molecular Weight542.65 g/mol
Exact Mass542.25
IUPAC Name—
SMILESFC(F)(F)c1ccc(C2CCC(NC3CCC4(CCNCC4)CC3)CC2)c(-c2nn[nH]n2)c1.NS(=O)[O-]
InChIInChI=1S/C24H33F3N6.H3NO2S/c25-24(26,27)17-3-6-20(21(15-17)22-30-32-33-31-22)16-1-4-18(5-2-16)29-19-7-9-23(10-8-19)11-13-28-14-12-23;1-4(2)3/h3,6,15-16,18-19,28-29H,1-2,4-5,7-14H2,(H,30,31,32,33);1H2,(H,2,3)/p-1
InChIKeyYEYFMHXDSJTDDW-UHFFFAOYSA-M
XLogP3.55
TPSA144.67 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.65
LogP ≤ 53.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 122687783?
The IUPAC name of CID 122687783 (CID 122687783) is not available.
What is the SMILES notation for CID 122687783?
The canonical SMILES for CID 122687783 is FC(F)(F)c1ccc(C2CCC(NC3CCC4(CCNCC4)CC3)CC2)c(-c2nn[nH]n2)c1.NS(=O)[O-].
What is the InChIKey of CID 122687783?
The InChIKey is YEYFMHXDSJTDDW-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H33F3N6.H3NO2S/c25-24(26,27)17-3-6-20(21(15-17)22-30-32-33-31-22)16-1-4-18(5-2-16)29-19-7-9-23(10-8-19)11-13-28-14-12-23;1-4(2)3/h3,6,15-16,18-19,28-29H,1-2,4-5,7-14H2,(H,30,31,32,33);1H2,(H,2,3)/p-1.
What are the key properties of CID 122687783?
CID 122687783 has a molecular weight of 542.65 g/mol, XLogP of 3.55, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 122687783 is sourced from PubChem (CID 122687783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).