CID 66549609

C20H17ClMnN3O3 — CID 66549609

IUPAC—
SMILESClc1ccc2c(NCCNC[C]3[CH][CH][CH][CH]3)ccnc2c1.[C-]#[O+].[C-]#[O+].[C-]#[O+].[Mn]
InChIInChI=1S/C17H17ClN3.3CO.Mn/c18-14-5-6-15-16(7-8-20-17(15)11-14)21-10-9-19-12-13-3-1-2-4-13;3*1-2;/h1-8,11,19H,9-10,12H2,(H,20,21);;;;
InChIKeyKRLSZCWMYDHNRL-UHFFFAOYSA-N
MW437.77 g/mol
LogP3.18
Rot. Bonds6

About CID 66549609

CID 66549609 (PubChem CID 66549609) has the molecular formula C20H17ClMnN3O3 and a molecular weight of 437.77 g/mol.

Molecular Properties

Compound NameCID 66549609
PubChem CID66549609
Molecular FormulaC20H17ClMnN3O3
Molecular Weight437.77 g/mol
Exact Mass437.03
IUPAC Name—
SMILESClc1ccc2c(NCCNC[C]3[CH][CH][CH][CH]3)ccnc2c1.[C-]#[O+].[C-]#[O+].[C-]#[O+].[Mn]
InChIInChI=1S/C17H17ClN3.3CO.Mn/c18-14-5-6-15-16(7-8-20-17(15)11-14)21-10-9-19-12-13-3-1-2-4-13;3*1-2;/h1-8,11,19H,9-10,12H2,(H,20,21);;;;
InChIKeyKRLSZCWMYDHNRL-UHFFFAOYSA-N
XLogP3.18
TPSA96.65 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.77
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of CID 66549609?
The IUPAC name of CID 66549609 (CID 66549609) is not available.
What is the SMILES notation for CID 66549609?
The canonical SMILES for CID 66549609 is Clc1ccc2c(NCCNC[C]3[CH][CH][CH][CH]3)ccnc2c1.[C-]#[O+].[C-]#[O+].[C-]#[O+].[Mn].
What is the InChIKey of CID 66549609?
The InChIKey is KRLSZCWMYDHNRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN3.3CO.Mn/c18-14-5-6-15-16(7-8-20-17(15)11-14)21-10-9-19-12-13-3-1-2-4-13;3*1-2;/h1-8,11,19H,9-10,12H2,(H,20,21);;;;.
What are the key properties of CID 66549609?
CID 66549609 has a molecular weight of 437.77 g/mol, XLogP of 3.18, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 66549609 is sourced from PubChem (CID 66549609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).