1-(3,5-dibromophenyl)-N-[[2-[4-[(3,5-dibromophenyl)methyl]piperazin-1-yl]-1,3-dihydroinden-2-yl]methyl]-N-methylmethanamine;hydrochloride

C29H32Br4ClN3 — CID 142778728

IUPAC1-(3,5-dibromophenyl)-N-[[2-[4-[(3,5-dibromophenyl)methyl]piperazin-1-yl]-1,3-dihydroinden-2-yl]methyl]-N-methylmethanamine;hydrochloride
SMILESCN(Cc1cc(Br)cc(Br)c1)CC1(N2CCN(Cc3cc(Br)cc(Br)c3)CC2)Cc2ccccc2C1.Cl
InChIInChI=1S/C29H31Br4N3.ClH/c1-34(18-21-10-25(30)14-26(31)11-21)20-29(16-23-4-2-3-5-24(23)17-29)36-8-6-35(7-9-36)19-22-12-27(32)15-28(33)13-22;/h2-5,10-15H,6-9,16-20H2,1H3;1H
InChIKeyHHXOOQMSRFWPIS-UHFFFAOYSA-N
MW777.66 g/mol
LogP7.95
Rot. Bonds7

About 1-(3,5-dibromophenyl)-N-[[2-[4-[(3,5-dibromophenyl)methyl]piperazin-1-yl]-1,3-dihydroinden-2-yl]methyl]-N-methylmethanamine;hydrochloride

1-(3,5-dibromophenyl)-N-[[2-[4-[(3,5-dibromophenyl)methyl]piperazin-1-yl]-1,3-dihydroinden-2-yl]methyl]-N-methylmethanamine;hydrochloride (PubChem CID 142778728) has the molecular formula C29H32Br4ClN3 and a molecular weight of 777.66 g/mol. Its IUPAC name is 1-(3,5-dibromophenyl)-N-[[2-[4-[(3,5-dibromophenyl)methyl]piperazin-1-yl]-1,3-dihydroinden-2-yl]methyl]-N-methylmethanamine;hydrochloride.

Molecular Properties

Compound Name1-(3,5-dibromophenyl)-N-[[2-[4-[(3,5-dibromophenyl)methyl]piperazin-1-yl]-1,3-dihydroinden-2-yl]methyl]-N-methylmethanamine;hydrochloride
PubChem CID142778728
Molecular FormulaC29H32Br4ClN3
Molecular Weight777.66 g/mol
Exact Mass772.90
IUPAC Name1-(3,5-dibromophenyl)-N-[[2-[4-[(3,5-dibromophenyl)methyl]piperazin-1-yl]-1,3-dihydroinden-2-yl]methyl]-N-methylmethanamine;hydrochloride
SMILESCN(Cc1cc(Br)cc(Br)c1)CC1(N2CCN(Cc3cc(Br)cc(Br)c3)CC2)Cc2ccccc2C1.Cl
InChIInChI=1S/C29H31Br4N3.ClH/c1-34(18-21-10-25(30)14-26(31)11-21)20-29(16-23-4-2-3-5-24(23)17-29)36-8-6-35(7-9-36)19-22-12-27(32)15-28(33)13-22;/h2-5,10-15H,6-9,16-20H2,1H3;1H
InChIKeyHHXOOQMSRFWPIS-UHFFFAOYSA-N
XLogP7.95
TPSA9.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500777.66
LogP ≤ 57.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dibromophenyl)-N-[[2-[4-[(3,5-dibromophenyl)methyl]piperazin-1-yl]-1,3-dihydroinden-2-yl]methyl]-N-methylmethanamine;hydrochloride?
The IUPAC name of 1-(3,5-dibromophenyl)-N-[[2-[4-[(3,5-dibromophenyl)methyl]piperazin-1-yl]-1,3-dihydroinden-2-yl]methyl]-N-methylmethanamine;hydrochloride (CID 142778728) is 1-(3,5-dibromophenyl)-N-[[2-[4-[(3,5-dibromophenyl)methyl]piperazin-1-yl]-1,3-dihydroinden-2-yl]methyl]-N-methylmethanamine;hydrochloride.
What is the SMILES notation for 1-(3,5-dibromophenyl)-N-[[2-[4-[(3,5-dibromophenyl)methyl]piperazin-1-yl]-1,3-dihydroinden-2-yl]methyl]-N-methylmethanamine;hydrochloride?
The canonical SMILES for 1-(3,5-dibromophenyl)-N-[[2-[4-[(3,5-dibromophenyl)methyl]piperazin-1-yl]-1,3-dihydroinden-2-yl]methyl]-N-methylmethanamine;hydrochloride is CN(Cc1cc(Br)cc(Br)c1)CC1(N2CCN(Cc3cc(Br)cc(Br)c3)CC2)Cc2ccccc2C1.Cl.
What is the InChIKey of 1-(3,5-dibromophenyl)-N-[[2-[4-[(3,5-dibromophenyl)methyl]piperazin-1-yl]-1,3-dihydroinden-2-yl]methyl]-N-methylmethanamine;hydrochloride?
The InChIKey is HHXOOQMSRFWPIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31Br4N3.ClH/c1-34(18-21-10-25(30)14-26(31)11-21)20-29(16-23-4-2-3-5-24(23)17-29)36-8-6-35(7-9-36)19-22-12-27(32)15-28(33)13-22;/h2-5,10-15H,6-9,16-20H2,1H3;1H.
What are the key properties of 1-(3,5-dibromophenyl)-N-[[2-[4-[(3,5-dibromophenyl)methyl]piperazin-1-yl]-1,3-dihydroinden-2-yl]methyl]-N-methylmethanamine;hydrochloride?
1-(3,5-dibromophenyl)-N-[[2-[4-[(3,5-dibromophenyl)methyl]piperazin-1-yl]-1,3-dihydroinden-2-yl]methyl]-N-methylmethanamine;hydrochloride has a molecular weight of 777.66 g/mol, XLogP of 7.95, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dibromophenyl)-N-[[2-[4-[(3,5-dibromophenyl)methyl]piperazin-1-yl]-1,3-dihydroinden-2-yl]methyl]-N-methylmethanamine;hydrochloride is sourced from PubChem (CID 142778728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).