CID 91802936

C26H34FN5O3+2 — CID 91802936

IUPAC—
SMILESCC(C)N[N+](=O)C1=[C+]C(c2cc(C(C)C)c(O)cc2O)N1c1ccc(N2CCN(C)CC2)c(F)c1
InChIInChI=1S/C26H32FN5O3/c1-16(2)19-13-20(25(34)15-24(19)33)23-14-26(32(35)28-17(3)4)31(23)18-6-7-22(21(27)12-18)30-10-8-29(5)9-11-30/h6-7,12-13,15-17,23H,8-11H2,1-5H3,(H-2,28,33,34,35)/p+2
InChIKeyKNFHXQDHIIDMFV-UHFFFAOYSA-P
MW483.59 g/mol
LogP4.01
Rot. Bonds7

About CID 91802936

CID 91802936 (PubChem CID 91802936) has the molecular formula C26H34FN5O3+2 and a molecular weight of 483.59 g/mol.

Molecular Properties

Compound NameCID 91802936
PubChem CID91802936
Molecular FormulaC26H34FN5O3+2
Molecular Weight483.59 g/mol
Exact Mass483.26
IUPAC Name—
SMILESCC(C)N[N+](=O)C1=[C+]C(c2cc(C(C)C)c(O)cc2O)N1c1ccc(N2CCN(C)CC2)c(F)c1
InChIInChI=1S/C26H32FN5O3/c1-16(2)19-13-20(25(34)15-24(19)33)23-14-26(32(35)28-17(3)4)31(23)18-6-7-22(21(27)12-18)30-10-8-29(5)9-11-30/h6-7,12-13,15-17,23H,8-11H2,1-5H3,(H-2,28,33,34,35)/p+2
InChIKeyKNFHXQDHIIDMFV-UHFFFAOYSA-P
XLogP4.01
TPSA82.29 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.59
LogP ≤ 54.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'N-nitroso', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 91802936?
The IUPAC name of CID 91802936 (CID 91802936) is not available.
What is the SMILES notation for CID 91802936?
The canonical SMILES for CID 91802936 is CC(C)N[N+](=O)C1=[C+]C(c2cc(C(C)C)c(O)cc2O)N1c1ccc(N2CCN(C)CC2)c(F)c1.
What is the InChIKey of CID 91802936?
The InChIKey is KNFHXQDHIIDMFV-UHFFFAOYSA-P. The full InChI is InChI=1S/C26H32FN5O3/c1-16(2)19-13-20(25(34)15-24(19)33)23-14-26(32(35)28-17(3)4)31(23)18-6-7-22(21(27)12-18)30-10-8-29(5)9-11-30/h6-7,12-13,15-17,23H,8-11H2,1-5H3,(H-2,28,33,34,35)/p+2.
What are the key properties of CID 91802936?
CID 91802936 has a molecular weight of 483.59 g/mol, XLogP of 4.01, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 91802936 is sourced from PubChem (CID 91802936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).