4-(5-bromo-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenylidene)-1-methylpiperidine;hydrochloride

C21H21BrClN — CID 23343662

IUPAC4-(5-bromo-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenylidene)-1-methylpiperidine;hydrochloride
SMILESCN1CCC(=C2c3ccccc3C=Cc3ccc(Br)cc32)CC1.Cl
InChIInChI=1S/C21H20BrN.ClH/c1-23-12-10-17(11-13-23)21-19-5-3-2-4-15(19)6-7-16-8-9-18(22)14-20(16)21;/h2-9,14H,10-13H2,1H3;1H
InChIKeyKLGZBCJZHYRPNS-UHFFFAOYSA-N
MW402.76 g/mol
LogP5.88
Rot. Bonds

About 4-(5-bromo-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenylidene)-1-methylpiperidine;hydrochloride

4-(5-bromo-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenylidene)-1-methylpiperidine;hydrochloride (PubChem CID 23343662) has the molecular formula C21H21BrClN and a molecular weight of 402.76 g/mol. Its IUPAC name is 4-(5-bromo-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenylidene)-1-methylpiperidine;hydrochloride.

Molecular Properties

Compound Name4-(5-bromo-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenylidene)-1-methylpiperidine;hydrochloride
PubChem CID23343662
Molecular FormulaC21H21BrClN
Molecular Weight402.76 g/mol
Exact Mass401.05
IUPAC Name4-(5-bromo-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenylidene)-1-methylpiperidine;hydrochloride
SMILESCN1CCC(=C2c3ccccc3C=Cc3ccc(Br)cc32)CC1.Cl
InChIInChI=1S/C21H20BrN.ClH/c1-23-12-10-17(11-13-23)21-19-5-3-2-4-15(19)6-7-16-8-9-18(22)14-20(16)21;/h2-9,14H,10-13H2,1H3;1H
InChIKeyKLGZBCJZHYRPNS-UHFFFAOYSA-N
XLogP5.88
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.76
LogP ≤ 55.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 4-(5-bromo-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenylidene)-1-methylpiperidine;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Cyproheptadine Hydrochloride
CID 13770
4-Piperidinol, 4-(t-butyl)-1-((10,11-dihydro-3-bromo-5H-dibenzo(a,d)cyclohepten-5-yl)methyl)-, hydrochloride, (+-)-
CID 3060680
(S)-3-(3-Bromo-phenyl)-1-propyl-piperidine
CID 10356389
Piperidine, 4-((4-bromophenyl)phenylmethylene)-1-methyl-, hydrochloride
CID 3076342
4-(3-Bromo-dibenzo[a,d]cyclohepten-5-ylidene)-1-methyl-piperidine
CID 23343659
(E)-3-(4-bromophenyl)-N-methyl-N-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-ylmethyl)prop-2-en-1-amine;hydrochloride
CID 127045120
4-Bromo-17-methyl-17-azatetracyclo[7.6.2.02,7.010,15]heptadeca-2(7),3,5,10,12,14-hexaene
CID 15650258
2-Propen-1-amine, 3-(p-bromophenyl)-N,N-dimethyl-3-phenyl-, hydrochloride
CID 6437583
Piperidine, 1-(4-(p-bromophenyl)-2-butenyl)-, hydrochloride
CID 6445380
Piperidinium, 1-(4-(o-bromophenyl)-2-butenyl)-1-(3-methyl-4-phenyl-2-butenyl)-, chloride
CID 6445388
1-[1-(4-Bromophenyl)cyclohexyl]piperidine
CID 12673464
2-[(4-bromophenyl)methyl]-3,4-dihydro-1H-isoquinoline
CID 22200134

Frequently Asked Questions

What is the IUPAC name of 4-(5-bromo-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenylidene)-1-methylpiperidine;hydrochloride?
The IUPAC name of 4-(5-bromo-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenylidene)-1-methylpiperidine;hydrochloride (CID 23343662) is 4-(5-bromo-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenylidene)-1-methylpiperidine;hydrochloride.
What is the SMILES notation for 4-(5-bromo-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenylidene)-1-methylpiperidine;hydrochloride?
The canonical SMILES for 4-(5-bromo-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenylidene)-1-methylpiperidine;hydrochloride is CN1CCC(=C2c3ccccc3C=Cc3ccc(Br)cc32)CC1.Cl.
What is the InChIKey of 4-(5-bromo-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenylidene)-1-methylpiperidine;hydrochloride?
The InChIKey is KLGZBCJZHYRPNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20BrN.ClH/c1-23-12-10-17(11-13-23)21-19-5-3-2-4-15(19)6-7-16-8-9-18(22)14-20(16)21;/h2-9,14H,10-13H2,1H3;1H.
What are the key properties of 4-(5-bromo-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenylidene)-1-methylpiperidine;hydrochloride?
4-(5-bromo-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenylidene)-1-methylpiperidine;hydrochloride has a molecular weight of 402.76 g/mol, XLogP of 5.88, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-bromo-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenylidene)-1-methylpiperidine;hydrochloride is sourced from PubChem (CID 23343662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).