CID 175016122

C19H23N4O5S- — CID 175016122

IUPAC—
SMILESCc1cc(-c2cn(C)c(=O)c3[nH]ccc23)c(OC2CCOC2)nc1C.NS(=O)[O-]
InChIInChI=1S/C19H21N3O3.H3NO2S/c1-11-8-15(18(21-12(11)2)25-13-5-7-24-10-13)16-9-22(3)19(23)17-14(16)4-6-20-17;1-4(2)3/h4,6,8-9,13,20H,5,7,10H2,1-3H3;1H2,(H,2,3)/p-1
InChIKeyCCNALLKNNMVABY-UHFFFAOYSA-M
MW419.48 g/mol
LogP1.45
Rot. Bonds3

About CID 175016122

CID 175016122 (PubChem CID 175016122) has the molecular formula C19H23N4O5S- and a molecular weight of 419.48 g/mol.

Molecular Properties

Compound NameCID 175016122
PubChem CID175016122
Molecular FormulaC19H23N4O5S-
Molecular Weight419.48 g/mol
Exact Mass419.14
IUPAC Name—
SMILESCc1cc(-c2cn(C)c(=O)c3[nH]ccc23)c(OC2CCOC2)nc1C.NS(=O)[O-]
InChIInChI=1S/C19H21N3O3.H3NO2S/c1-11-8-15(18(21-12(11)2)25-13-5-7-24-10-13)16-9-22(3)19(23)17-14(16)4-6-20-17;1-4(2)3/h4,6,8-9,13,20H,5,7,10H2,1-3H3;1H2,(H,2,3)/p-1
InChIKeyCCNALLKNNMVABY-UHFFFAOYSA-M
XLogP1.45
TPSA135.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.48
LogP ≤ 51.45
H-Bond Donors ≤ 52
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 175016122?
The IUPAC name of CID 175016122 (CID 175016122) is not available.
What is the SMILES notation for CID 175016122?
The canonical SMILES for CID 175016122 is Cc1cc(-c2cn(C)c(=O)c3[nH]ccc23)c(OC2CCOC2)nc1C.NS(=O)[O-].
What is the InChIKey of CID 175016122?
The InChIKey is CCNALLKNNMVABY-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H21N3O3.H3NO2S/c1-11-8-15(18(21-12(11)2)25-13-5-7-24-10-13)16-9-22(3)19(23)17-14(16)4-6-20-17;1-4(2)3/h4,6,8-9,13,20H,5,7,10H2,1-3H3;1H2,(H,2,3)/p-1.
What are the key properties of CID 175016122?
CID 175016122 has a molecular weight of 419.48 g/mol, XLogP of 1.45, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 175016122 is sourced from PubChem (CID 175016122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).