dichloromethane;3-[(2,5-dimethylphenyl)methoxy]-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidine;hydrobromide

C31H40BrCl2NO3 — CID 159869403

IUPACdichloromethane;3-[(2,5-dimethylphenyl)methoxy]-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidine;hydrobromide
SMILESBr.Cc1ccc(C)c(COC2CNCCC2c2ccc(OCCCOCc3ccccc3)cc2)c1.ClCCl
InChIInChI=1S/C30H37NO3.CH2Cl2.BrH/c1-23-9-10-24(2)27(19-23)22-34-30-20-31-16-15-29(30)26-11-13-28(14-12-26)33-18-6-17-32-21-25-7-4-3-5-8-25;2-1-3;/h3-5,7-14,19,29-31H,6,15-18,20-22H2,1-2H3;1H2;1H
InChIKeyRZXCFPQBTIRQFQ-UHFFFAOYSA-N
MW625.48 g/mol
LogP7.95
Rot. Bonds11

About dichloromethane;3-[(2,5-dimethylphenyl)methoxy]-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidine;hydrobromide

dichloromethane;3-[(2,5-dimethylphenyl)methoxy]-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidine;hydrobromide (PubChem CID 159869403) has the molecular formula C31H40BrCl2NO3 and a molecular weight of 625.48 g/mol. Its IUPAC name is dichloromethane;3-[(2,5-dimethylphenyl)methoxy]-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidine;hydrobromide.

Molecular Properties

Compound Namedichloromethane;3-[(2,5-dimethylphenyl)methoxy]-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidine;hydrobromide
PubChem CID159869403
Molecular FormulaC31H40BrCl2NO3
Molecular Weight625.48 g/mol
Exact Mass623.16
IUPAC Namedichloromethane;3-[(2,5-dimethylphenyl)methoxy]-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidine;hydrobromide
SMILESBr.Cc1ccc(C)c(COC2CNCCC2c2ccc(OCCCOCc3ccccc3)cc2)c1.ClCCl
InChIInChI=1S/C30H37NO3.CH2Cl2.BrH/c1-23-9-10-24(2)27(19-23)22-34-30-20-31-16-15-29(30)26-11-13-28(14-12-26)33-18-6-17-32-21-25-7-4-3-5-8-25;2-1-3;/h3-5,7-14,19,29-31H,6,15-18,20-22H2,1-2H3;1H2;1H
InChIKeyRZXCFPQBTIRQFQ-UHFFFAOYSA-N
XLogP7.95
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.48
LogP ≤ 57.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dichloromethane;3-[(2,5-dimethylphenyl)methoxy]-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidine;hydrobromide?
The IUPAC name of dichloromethane;3-[(2,5-dimethylphenyl)methoxy]-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidine;hydrobromide (CID 159869403) is dichloromethane;3-[(2,5-dimethylphenyl)methoxy]-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidine;hydrobromide.
What is the SMILES notation for dichloromethane;3-[(2,5-dimethylphenyl)methoxy]-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidine;hydrobromide?
The canonical SMILES for dichloromethane;3-[(2,5-dimethylphenyl)methoxy]-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidine;hydrobromide is Br.Cc1ccc(C)c(COC2CNCCC2c2ccc(OCCCOCc3ccccc3)cc2)c1.ClCCl.
What is the InChIKey of dichloromethane;3-[(2,5-dimethylphenyl)methoxy]-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidine;hydrobromide?
The InChIKey is RZXCFPQBTIRQFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37NO3.CH2Cl2.BrH/c1-23-9-10-24(2)27(19-23)22-34-30-20-31-16-15-29(30)26-11-13-28(14-12-26)33-18-6-17-32-21-25-7-4-3-5-8-25;2-1-3;/h3-5,7-14,19,29-31H,6,15-18,20-22H2,1-2H3;1H2;1H.
What are the key properties of dichloromethane;3-[(2,5-dimethylphenyl)methoxy]-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidine;hydrobromide?
dichloromethane;3-[(2,5-dimethylphenyl)methoxy]-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidine;hydrobromide has a molecular weight of 625.48 g/mol, XLogP of 7.95, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dichloromethane;3-[(2,5-dimethylphenyl)methoxy]-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidine;hydrobromide is sourced from PubChem (CID 159869403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).