piperazine;1,2,3,4-tetrahydrochrysene;hydrobromide

C22H27BrN2 — CID 174879452

IUPACpiperazine;1,2,3,4-tetrahydrochrysene;hydrobromide
SMILESBr.C1CNCCN1.c1ccc2c(c1)ccc1c3c(ccc12)CCCC3
InChIInChI=1S/C18H16.C4H10N2.BrH/c1-3-7-15-13(5-1)9-11-18-16-8-4-2-6-14(16)10-12-17(15)18;1-2-6-4-3-5-1;/h1,3,5,7,9-12H,2,4,6,8H2;5-6H,1-4H2;1H
InChIKeyWEWGYUWGCDNVDC-UHFFFAOYSA-N
MW399.38 g/mol
LogP4.63
Rot. Bonds

About piperazine;1,2,3,4-tetrahydrochrysene;hydrobromide

piperazine;1,2,3,4-tetrahydrochrysene;hydrobromide (PubChem CID 174879452) has the molecular formula C22H27BrN2 and a molecular weight of 399.38 g/mol. Its IUPAC name is piperazine;1,2,3,4-tetrahydrochrysene;hydrobromide.

Molecular Properties

Compound Namepiperazine;1,2,3,4-tetrahydrochrysene;hydrobromide
PubChem CID174879452
Molecular FormulaC22H27BrN2
Molecular Weight399.38 g/mol
Exact Mass398.14
IUPAC Namepiperazine;1,2,3,4-tetrahydrochrysene;hydrobromide
SMILESBr.C1CNCCN1.c1ccc2c(c1)ccc1c3c(ccc12)CCCC3
InChIInChI=1S/C18H16.C4H10N2.BrH/c1-3-7-15-13(5-1)9-11-18-16-8-4-2-6-14(16)10-12-17(15)18;1-2-6-4-3-5-1;/h1,3,5,7,9-12H,2,4,6,8H2;5-6H,1-4H2;1H
InChIKeyWEWGYUWGCDNVDC-UHFFFAOYSA-N
XLogP4.63
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.38
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of piperazine;1,2,3,4-tetrahydrochrysene;hydrobromide?
The IUPAC name of piperazine;1,2,3,4-tetrahydrochrysene;hydrobromide (CID 174879452) is piperazine;1,2,3,4-tetrahydrochrysene;hydrobromide.
What is the SMILES notation for piperazine;1,2,3,4-tetrahydrochrysene;hydrobromide?
The canonical SMILES for piperazine;1,2,3,4-tetrahydrochrysene;hydrobromide is Br.C1CNCCN1.c1ccc2c(c1)ccc1c3c(ccc12)CCCC3.
What is the InChIKey of piperazine;1,2,3,4-tetrahydrochrysene;hydrobromide?
The InChIKey is WEWGYUWGCDNVDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16.C4H10N2.BrH/c1-3-7-15-13(5-1)9-11-18-16-8-4-2-6-14(16)10-12-17(15)18;1-2-6-4-3-5-1;/h1,3,5,7,9-12H,2,4,6,8H2;5-6H,1-4H2;1H.
What are the key properties of piperazine;1,2,3,4-tetrahydrochrysene;hydrobromide?
piperazine;1,2,3,4-tetrahydrochrysene;hydrobromide has a molecular weight of 399.38 g/mol, XLogP of 4.63, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for piperazine;1,2,3,4-tetrahydrochrysene;hydrobromide is sourced from PubChem (CID 174879452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).