CID 58198171

C23H24N4O2 — CID 58198171

IUPAC—
SMILES[C-]#[N+]c1cccc(-c2ccc3c(c2)C2(N=C(N)N(C)O2)C2(CCC(O)CC2)C3)c1
InChIInChI=1S/C23H24N4O2/c1-25-18-5-3-4-15(12-18)16-6-7-17-14-22(10-8-19(28)9-11-22)23(20(17)13-16)26-21(24)27(2)29-23/h3-7,12-13,19,28H,8-11,14H2,2H3,(H2,24,26)
InChIKeyXSRWJNOFBUUTEW-UHFFFAOYSA-N
MW388.47 g/mol
LogP3.73
Rot. Bonds1

About CID 58198171

CID 58198171 (PubChem CID 58198171) has the molecular formula C23H24N4O2 and a molecular weight of 388.47 g/mol.

Molecular Properties

Compound NameCID 58198171
PubChem CID58198171
Molecular FormulaC23H24N4O2
Molecular Weight388.47 g/mol
Exact Mass388.19
IUPAC Name—
SMILES[C-]#[N+]c1cccc(-c2ccc3c(c2)C2(N=C(N)N(C)O2)C2(CCC(O)CC2)C3)c1
InChIInChI=1S/C23H24N4O2/c1-25-18-5-3-4-15(12-18)16-6-7-17-14-22(10-8-19(28)9-11-22)23(20(17)13-16)26-21(24)27(2)29-23/h3-7,12-13,19,28H,8-11,14H2,2H3,(H2,24,26)
InChIKeyXSRWJNOFBUUTEW-UHFFFAOYSA-N
XLogP3.73
TPSA75.44 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.47
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 58198171?
The IUPAC name of CID 58198171 (CID 58198171) is not available.
What is the SMILES notation for CID 58198171?
The canonical SMILES for CID 58198171 is [C-]#[N+]c1cccc(-c2ccc3c(c2)C2(N=C(N)N(C)O2)C2(CCC(O)CC2)C3)c1.
What is the InChIKey of CID 58198171?
The InChIKey is XSRWJNOFBUUTEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O2/c1-25-18-5-3-4-15(12-18)16-6-7-17-14-22(10-8-19(28)9-11-22)23(20(17)13-16)26-21(24)27(2)29-23/h3-7,12-13,19,28H,8-11,14H2,2H3,(H2,24,26).
What are the key properties of CID 58198171?
CID 58198171 has a molecular weight of 388.47 g/mol, XLogP of 3.73, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 58198171 is sourced from PubChem (CID 58198171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).