CID 135309275

C20H29F3N7O2S- — CID 135309275

IUPAC—
SMILESNC1CCC(NC2CCC(c3ccc(C(F)(F)F)cc3-c3nn[nH]n3)CC2)CC1.NS(=O)[O-]
InChIInChI=1S/C20H27F3N6.H3NO2S/c21-20(22,23)13-3-10-17(18(11-13)19-26-28-29-27-19)12-1-6-15(7-2-12)25-16-8-4-14(24)5-9-16;1-4(2)3/h3,10-12,14-16,25H,1-2,4-9,24H2,(H,26,27,28,29);1H2,(H,2,3)/p-1
InChIKeyDPEUMTUCSPYYBP-UHFFFAOYSA-M
MW488.56 g/mol
LogP2.51
Rot. Bonds4

About CID 135309275

CID 135309275 (PubChem CID 135309275) has the molecular formula C20H29F3N7O2S- and a molecular weight of 488.56 g/mol.

Molecular Properties

Compound NameCID 135309275
PubChem CID135309275
Molecular FormulaC20H29F3N7O2S-
Molecular Weight488.56 g/mol
Exact Mass488.21
IUPAC Name—
SMILESNC1CCC(NC2CCC(c3ccc(C(F)(F)F)cc3-c3nn[nH]n3)CC2)CC1.NS(=O)[O-]
InChIInChI=1S/C20H27F3N6.H3NO2S/c21-20(22,23)13-3-10-17(18(11-13)19-26-28-29-27-19)12-1-6-15(7-2-12)25-16-8-4-14(24)5-9-16;1-4(2)3/h3,10-12,14-16,25H,1-2,4-9,24H2,(H,26,27,28,29);1H2,(H,2,3)/p-1
InChIKeyDPEUMTUCSPYYBP-UHFFFAOYSA-M
XLogP2.51
TPSA158.66 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.56
LogP ≤ 52.51
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 135309275?
The IUPAC name of CID 135309275 (CID 135309275) is not available.
What is the SMILES notation for CID 135309275?
The canonical SMILES for CID 135309275 is NC1CCC(NC2CCC(c3ccc(C(F)(F)F)cc3-c3nn[nH]n3)CC2)CC1.NS(=O)[O-].
What is the InChIKey of CID 135309275?
The InChIKey is DPEUMTUCSPYYBP-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H27F3N6.H3NO2S/c21-20(22,23)13-3-10-17(18(11-13)19-26-28-29-27-19)12-1-6-15(7-2-12)25-16-8-4-14(24)5-9-16;1-4(2)3/h3,10-12,14-16,25H,1-2,4-9,24H2,(H,26,27,28,29);1H2,(H,2,3)/p-1.
What are the key properties of CID 135309275?
CID 135309275 has a molecular weight of 488.56 g/mol, XLogP of 2.51, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 135309275 is sourced from PubChem (CID 135309275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).