C18H21N3NaO3S

C18H21N3NaO3S — CID 131849629

IUPAC—
SMILESCOCCCOc1ccnc(C[S@@](=O)c2nc3ccccc3[nH]2)c1C.[Na]
InChIInChI=1S/C18H21N3O3S.Na/c1-13-16(19-9-8-17(13)24-11-5-10-23-2)12-25(22)18-20-14-6-3-4-7-15(14)21-18;/h3-4,6-9H,5,10-12H2,1-2H3,(H,20,21);/t25-;/m1./s1
InChIKeyMLQSMKIAIQJZSZ-VQIWEWKSSA-N
MW382.44 g/mol
LogP2.61
Rot. Bonds8

About C18H21N3NaO3S

C18H21N3NaO3S (PubChem CID 131849629) has the molecular formula C18H21N3NaO3S and a molecular weight of 382.44 g/mol.

Molecular Properties

Compound NameC18H21N3NaO3S
PubChem CID131849629
Molecular FormulaC18H21N3NaO3S
Molecular Weight382.44 g/mol
Exact Mass382.12
IUPAC Name—
SMILESCOCCCOc1ccnc(C[S@@](=O)c2nc3ccccc3[nH]2)c1C.[Na]
InChIInChI=1S/C18H21N3O3S.Na/c1-13-16(19-9-8-17(13)24-11-5-10-23-2)12-25(22)18-20-14-6-3-4-7-15(14)21-18;/h3-4,6-9H,5,10-12H2,1-2H3,(H,20,21);/t25-;/m1./s1
InChIKeyMLQSMKIAIQJZSZ-VQIWEWKSSA-N
XLogP2.61
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.44
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of C18H21N3NaO3S?
The IUPAC name of C18H21N3NaO3S (CID 131849629) is not available.
What is the SMILES notation for C18H21N3NaO3S?
The canonical SMILES for C18H21N3NaO3S is COCCCOc1ccnc(C[S@@](=O)c2nc3ccccc3[nH]2)c1C.[Na].
What is the InChIKey of C18H21N3NaO3S?
The InChIKey is MLQSMKIAIQJZSZ-VQIWEWKSSA-N. The full InChI is InChI=1S/C18H21N3O3S.Na/c1-13-16(19-9-8-17(13)24-11-5-10-23-2)12-25(22)18-20-14-6-3-4-7-15(14)21-18;/h3-4,6-9H,5,10-12H2,1-2H3,(H,20,21);/t25-;/m1./s1.
What are the key properties of C18H21N3NaO3S?
C18H21N3NaO3S has a molecular weight of 382.44 g/mol, XLogP of 2.61, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for C18H21N3NaO3S is sourced from PubChem (CID 131849629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).