CID 176958927

C17H27AlCl2N3O3 — CID 176958927

IUPAC—
SMILESCOC[C@H](Cc1cc([N+](=O)[O-])ccc1CN(CCCl)CCCl)NC[Al]C
InChIInChI=1S/C16H24Cl2N3O3.CH3.Al/c1-19-15(12-24-2)9-14-10-16(21(22)23)4-3-13(14)11-20(7-5-17)8-6-18;;/h3-4,10,15,19H,1,5-9,11-12H2,2H3;1H3;/t15-;;/m0../s1
InChIKeyQPSATYCWBNEBSW-CKUXDGONSA-N
MW419.31 g/mol
LogP2.73
Rot. Bonds14

About CID 176958927

CID 176958927 (PubChem CID 176958927) has the molecular formula C17H27AlCl2N3O3 and a molecular weight of 419.31 g/mol.

Molecular Properties

Compound NameCID 176958927
PubChem CID176958927
Molecular FormulaC17H27AlCl2N3O3
Molecular Weight419.31 g/mol
Exact Mass418.12
IUPAC Name—
SMILESCOC[C@H](Cc1cc([N+](=O)[O-])ccc1CN(CCCl)CCCl)NC[Al]C
InChIInChI=1S/C16H24Cl2N3O3.CH3.Al/c1-19-15(12-24-2)9-14-10-16(21(22)23)4-3-13(14)11-20(7-5-17)8-6-18;;/h3-4,10,15,19H,1,5-9,11-12H2,2H3;1H3;/t15-;;/m0../s1
InChIKeyQPSATYCWBNEBSW-CKUXDGONSA-N
XLogP2.73
TPSA67.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.31
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of CID 176958927?
The IUPAC name of CID 176958927 (CID 176958927) is not available.
What is the SMILES notation for CID 176958927?
The canonical SMILES for CID 176958927 is COC[C@H](Cc1cc([N+](=O)[O-])ccc1CN(CCCl)CCCl)NC[Al]C.
What is the InChIKey of CID 176958927?
The InChIKey is QPSATYCWBNEBSW-CKUXDGONSA-N. The full InChI is InChI=1S/C16H24Cl2N3O3.CH3.Al/c1-19-15(12-24-2)9-14-10-16(21(22)23)4-3-13(14)11-20(7-5-17)8-6-18;;/h3-4,10,15,19H,1,5-9,11-12H2,2H3;1H3;/t15-;;/m0../s1.
What are the key properties of CID 176958927?
CID 176958927 has a molecular weight of 419.31 g/mol, XLogP of 2.73, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 176958927 is sourced from PubChem (CID 176958927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).