CID 175425785

C27H30N9O3S- — CID 175425785

IUPAC—
SMILESCc1cccc(C)c1Nc1nc(Nc2ccc(N3CCOCC3)cc2)nc2[nH]cc(-c3cn[nH]c3)c12.NS(=O)[O-]
InChIInChI=1S/C27H28N8O.H3NO2S/c1-17-4-3-5-18(2)24(17)32-26-23-22(19-14-29-30-15-19)16-28-25(23)33-27(34-26)31-20-6-8-21(9-7-20)35-10-12-36-13-11-35;1-4(2)3/h3-9,14-16H,10-13H2,1-2H3,(H,29,30)(H3,28,31,32,33,34);1H2,(H,2,3)/p-1
InChIKeyLWMBTDWRPURGHE-UHFFFAOYSA-M
MW560.66 g/mol
LogP4.03
Rot. Bonds6

About CID 175425785

CID 175425785 (PubChem CID 175425785) has the molecular formula C27H30N9O3S- and a molecular weight of 560.66 g/mol.

Molecular Properties

Compound NameCID 175425785
PubChem CID175425785
Molecular FormulaC27H30N9O3S-
Molecular Weight560.66 g/mol
Exact Mass560.22
IUPAC Name—
SMILESCc1cccc(C)c1Nc1nc(Nc2ccc(N3CCOCC3)cc2)nc2[nH]cc(-c3cn[nH]c3)c12.NS(=O)[O-]
InChIInChI=1S/C27H28N8O.H3NO2S/c1-17-4-3-5-18(2)24(17)32-26-23-22(19-14-29-30-15-19)16-28-25(23)33-27(34-26)31-20-6-8-21(9-7-20)35-10-12-36-13-11-35;1-4(2)3/h3-9,14-16H,10-13H2,1-2H3,(H,29,30)(H3,28,31,32,33,34);1H2,(H,2,3)/p-1
InChIKeyLWMBTDWRPURGHE-UHFFFAOYSA-M
XLogP4.03
TPSA172.93 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.66
LogP ≤ 54.03
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 175425785?
The IUPAC name of CID 175425785 (CID 175425785) is not available.
What is the SMILES notation for CID 175425785?
The canonical SMILES for CID 175425785 is Cc1cccc(C)c1Nc1nc(Nc2ccc(N3CCOCC3)cc2)nc2[nH]cc(-c3cn[nH]c3)c12.NS(=O)[O-].
What is the InChIKey of CID 175425785?
The InChIKey is LWMBTDWRPURGHE-UHFFFAOYSA-M. The full InChI is InChI=1S/C27H28N8O.H3NO2S/c1-17-4-3-5-18(2)24(17)32-26-23-22(19-14-29-30-15-19)16-28-25(23)33-27(34-26)31-20-6-8-21(9-7-20)35-10-12-36-13-11-35;1-4(2)3/h3-9,14-16H,10-13H2,1-2H3,(H,29,30)(H3,28,31,32,33,34);1H2,(H,2,3)/p-1.
What are the key properties of CID 175425785?
CID 175425785 has a molecular weight of 560.66 g/mol, XLogP of 4.03, 6 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for CID 175425785 is sourced from PubChem (CID 175425785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).