CID 58197110

C19H22N4O2 — CID 58197110

IUPAC—
SMILES[C-]#[N+]c1ccc2c(c1)[C@@]1(N=C(N)N(C)C1=O)C1(CCC(OC)CC1)C2
InChIInChI=1S/C19H22N4O2/c1-21-13-5-4-12-11-18(8-6-14(25-3)7-9-18)19(15(12)10-13)16(24)23(2)17(20)22-19/h4-5,10,14H,6-9,11H2,2-3H3,(H2,20,22)/t14?,18?,19-/m0/s1
InChIKeyOQAPQVQJDHRPMV-FPCQFERPSA-N
MW338.41 g/mol
LogP2.35
Rot. Bonds1

About CID 58197110

CID 58197110 (PubChem CID 58197110) has the molecular formula C19H22N4O2 and a molecular weight of 338.41 g/mol.

Molecular Properties

Compound NameCID 58197110
PubChem CID58197110
Molecular FormulaC19H22N4O2
Molecular Weight338.41 g/mol
Exact Mass338.17
IUPAC Name—
SMILES[C-]#[N+]c1ccc2c(c1)[C@@]1(N=C(N)N(C)C1=O)C1(CCC(OC)CC1)C2
InChIInChI=1S/C19H22N4O2/c1-21-13-5-4-12-11-18(8-6-14(25-3)7-9-18)19(15(12)10-13)16(24)23(2)17(20)22-19/h4-5,10,14H,6-9,11H2,2-3H3,(H2,20,22)/t14?,18?,19-/m0/s1
InChIKeyOQAPQVQJDHRPMV-FPCQFERPSA-N
XLogP2.35
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.41
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 58197110?
The IUPAC name of CID 58197110 (CID 58197110) is not available.
What is the SMILES notation for CID 58197110?
The canonical SMILES for CID 58197110 is [C-]#[N+]c1ccc2c(c1)[C@@]1(N=C(N)N(C)C1=O)C1(CCC(OC)CC1)C2.
What is the InChIKey of CID 58197110?
The InChIKey is OQAPQVQJDHRPMV-FPCQFERPSA-N. The full InChI is InChI=1S/C19H22N4O2/c1-21-13-5-4-12-11-18(8-6-14(25-3)7-9-18)19(15(12)10-13)16(24)23(2)17(20)22-19/h4-5,10,14H,6-9,11H2,2-3H3,(H2,20,22)/t14?,18?,19-/m0/s1.
What are the key properties of CID 58197110?
CID 58197110 has a molecular weight of 338.41 g/mol, XLogP of 2.35, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 58197110 is sourced from PubChem (CID 58197110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).