CID 157424595

C23H37ClFK2N8O7 — CID 157424595

IUPAC—
SMILESC.CN1CCN(c2ccc([N+](=O)[O-])cn2)CC1.CN1CCNCC1.O=CO[O-].O=[N+]([O-])c1ccc(Cl)nc1.[2H]CF.[K+].[K]
InChIInChI=1S/C10H14N4O2.C5H3ClN2O2.C5H12N2.CH3F.CH2O3.CH4.2K/c1-12-4-6-13(7-5-12)10-3-2-9(8-11-10)14(15)16;6-5-2-1-4(3-7-5)8(9)10;1-7-4-2-6-3-5-7;1-2;2-1-4-3;;;/h2-3,8H,4-7H2,1H3;1-3H;6H,2-5H2,1H3;1H3;1,3H;1H4;;/q;;;;;;;+1/p-1/i;;;1D;;;;
InChIKeyWYUKKMJVQABXKT-SPWDEMCOSA-M
MW671.25 g/mol
LogP-1.81
Rot. Bonds4

About CID 157424595

CID 157424595 (PubChem CID 157424595) has the molecular formula C23H37ClFK2N8O7 and a molecular weight of 671.25 g/mol.

Molecular Properties

Compound NameCID 157424595
PubChem CID157424595
Molecular FormulaC23H37ClFK2N8O7
Molecular Weight671.25 g/mol
Exact Mass670.18
IUPAC Name—
SMILESC.CN1CCN(c2ccc([N+](=O)[O-])cn2)CC1.CN1CCNCC1.O=CO[O-].O=[N+]([O-])c1ccc(Cl)nc1.[2H]CF.[K+].[K]
InChIInChI=1S/C10H14N4O2.C5H3ClN2O2.C5H12N2.CH3F.CH2O3.CH4.2K/c1-12-4-6-13(7-5-12)10-3-2-9(8-11-10)14(15)16;6-5-2-1-4(3-7-5)8(9)10;1-7-4-2-6-3-5-7;1-2;2-1-4-3;;;/h2-3,8H,4-7H2,1H3;1-3H;6H,2-5H2,1H3;1H3;1,3H;1H4;;/q;;;;;;;+1/p-1/i;;;1D;;;;
InChIKeyWYUKKMJVQABXKT-SPWDEMCOSA-M
XLogP-1.81
TPSA183.17 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500671.25
LogP ≤ 5-1.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 157424595?
The IUPAC name of CID 157424595 (CID 157424595) is not available.
What is the SMILES notation for CID 157424595?
The canonical SMILES for CID 157424595 is C.CN1CCN(c2ccc([N+](=O)[O-])cn2)CC1.CN1CCNCC1.O=CO[O-].O=[N+]([O-])c1ccc(Cl)nc1.[2H]CF.[K+].[K].
What is the InChIKey of CID 157424595?
The InChIKey is WYUKKMJVQABXKT-SPWDEMCOSA-M. The full InChI is InChI=1S/C10H14N4O2.C5H3ClN2O2.C5H12N2.CH3F.CH2O3.CH4.2K/c1-12-4-6-13(7-5-12)10-3-2-9(8-11-10)14(15)16;6-5-2-1-4(3-7-5)8(9)10;1-7-4-2-6-3-5-7;1-2;2-1-4-3;;;/h2-3,8H,4-7H2,1H3;1-3H;6H,2-5H2,1H3;1H3;1,3H;1H4;;/q;;;;;;;+1/p-1/i;;;1D;;;;.
What are the key properties of CID 157424595?
CID 157424595 has a molecular weight of 671.25 g/mol, XLogP of -1.81, 4 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157424595 is sourced from PubChem (CID 157424595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).