bis(1-(2-chlorophenyl)piperazine);[4-[[4-(2-chlorophenyl)piperazin-1-ium-1-ylidene]methyl]-1-methylpyrrol-2-yl]-(4-phenylpiperazin-1-yl)methanone;[4-[1-[4-(2-chlorophenyl)piperazin-1-yl]ethyl]-1-methylpyrrol-2-yl]-(4-phenylpiperazin-1-yl)methanone;1-methyl-5-(4-phenylpiperazine-1-carbonyl)pyrrole-3-carbaldehyde;perchloric acid

C92H112Cl6N17O12+ — CID 158945176

IUPACbis(1-(2-chlorophenyl)piperazine);[4-[[4-(2-chlorophenyl)piperazin-1-ium-1-ylidene]methyl]-1-methylpyrrol-2-yl]-(4-phenylpiperazin-1-yl)methanone;[4-[1-[4-(2-chlorophenyl)piperazin-1-yl]ethyl]-1-methylpyrrol-2-yl]-(4-phenylpiperazin-1-yl)methanone;1-methyl-5-(4-phenylpiperazine-1-carbonyl)pyrrole-3-carbaldehyde;perchloric acid
SMILESCC(c1cc(C(=O)N2CCN(c3ccccc3)CC2)n(C)c1)N1CCN(c2ccccc2Cl)CC1.Clc1ccccc1N1CCNCC1.Clc1ccccc1N1CCNCC1.Cn1cc(C=O)cc1C(=O)N1CCN(c2ccccc2)CC1.Cn1cc(C=[N+]2CCN(c3ccccc3Cl)CC2)cc1C(=O)N1CCN(c2ccccc2)CC1.[O-][Cl+3]([O-])([O-])O.[O-][Cl+3]([O-])([O-])O
InChIInChI=1S/C28H34ClN5O.C27H31ClN5O.C17H19N3O2.2C10H13ClN2.2ClHO4/c1-22(31-12-16-33(17-13-31)26-11-7-6-10-25(26)29)23-20-27(30(2)21-23)28(35)34-18-14-32(15-19-34)24-8-4-3-5-9-24;1-29-20-22(21-30-11-13-32(14-12-30)25-10-6-5-9-24(25)28)19-26(29)27(34)33-17-15-31(16-18-33)23-7-3-2-4-8-23;1-18-12-14(13-21)11-16(18)17(22)20-9-7-19(8-10-20)15-5-3-2-4-6-15;2*11-9-3-1-2-4-10(9)13-7-5-12-6-8-13;2*2-1(3,4)5/h3-11,20-22H,12-19H2,1-2H3;2-10,19-21H,11-18H2,1H3;2-6,11-13H,7-10H2,1H3;2*1-4,12H,5-8H2;2*(H,2,3,4,5)/q;+1;;;;;
InChIKeyJJGFVCKBSARIEF-UHFFFAOYSA-N
MW1860.73 g/mol
LogP5.17
Rot. Bonds14

About bis(1-(2-chlorophenyl)piperazine);[4-[[4-(2-chlorophenyl)piperazin-1-ium-1-ylidene]methyl]-1-methylpyrrol-2-yl]-(4-phenylpiperazin-1-yl)methanone;[4-[1-[4-(2-chlorophenyl)piperazin-1-yl]ethyl]-1-methylpyrrol-2-yl]-(4-phenylpiperazin-1-yl)methanone;1-methyl-5-(4-phenylpiperazine-1-carbonyl)pyrrole-3-carbaldehyde;perchloric acid

bis(1-(2-chlorophenyl)piperazine);[4-[[4-(2-chlorophenyl)piperazin-1-ium-1-ylidene]methyl]-1-methylpyrrol-2-yl]-(4-phenylpiperazin-1-yl)methanone;[4-[1-[4-(2-chlorophenyl)piperazin-1-yl]ethyl]-1-methylpyrrol-2-yl]-(4-phenylpiperazin-1-yl)methanone;1-methyl-5-(4-phenylpiperazine-1-carbonyl)pyrrole-3-carbaldehyde;perchloric acid (PubChem CID 158945176) has the molecular formula C92H112Cl6N17O12+ and a molecular weight of 1860.73 g/mol. Its IUPAC name is bis(1-(2-chlorophenyl)piperazine);[4-[[4-(2-chlorophenyl)piperazin-1-ium-1-ylidene]methyl]-1-methylpyrrol-2-yl]-(4-phenylpiperazin-1-yl)methanone;[4-[1-[4-(2-chlorophenyl)piperazin-1-yl]ethyl]-1-methylpyrrol-2-yl]-(4-phenylpiperazin-1-yl)methanone;1-methyl-5-(4-phenylpiperazine-1-carbonyl)pyrrole-3-carbaldehyde;perchloric acid.

Molecular Properties

Compound Namebis(1-(2-chlorophenyl)piperazine);[4-[[4-(2-chlorophenyl)piperazin-1-ium-1-ylidene]methyl]-1-methylpyrrol-2-yl]-(4-phenylpiperazin-1-yl)methanone;[4-[1-[4-(2-chlorophenyl)piperazin-1-yl]ethyl]-1-methylpyrrol-2-yl]-(4-phenylpiperazin-1-yl)methanone;1-methyl-5-(4-phenylpiperazine-1-carbonyl)pyrrole-3-carbaldehyde;perchloric acid
PubChem CID158945176
Molecular FormulaC92H112Cl6N17O12+
Molecular Weight1860.73 g/mol
Exact Mass1856.68
IUPAC Namebis(1-(2-chlorophenyl)piperazine);[4-[[4-(2-chlorophenyl)piperazin-1-ium-1-ylidene]methyl]-1-methylpyrrol-2-yl]-(4-phenylpiperazin-1-yl)methanone;[4-[1-[4-(2-chlorophenyl)piperazin-1-yl]ethyl]-1-methylpyrrol-2-yl]-(4-phenylpiperazin-1-yl)methanone;1-methyl-5-(4-phenylpiperazine-1-carbonyl)pyrrole-3-carbaldehyde;perchloric acid
SMILESCC(c1cc(C(=O)N2CCN(c3ccccc3)CC2)n(C)c1)N1CCN(c2ccccc2Cl)CC1.Clc1ccccc1N1CCNCC1.Clc1ccccc1N1CCNCC1.Cn1cc(C=O)cc1C(=O)N1CCN(c2ccccc2)CC1.Cn1cc(C=[N+]2CCN(c3ccccc3Cl)CC2)cc1C(=O)N1CCN(c2ccccc2)CC1.[O-][Cl+3]([O-])([O-])O.[O-][Cl+3]([O-])([O-])O
InChIInChI=1S/C28H34ClN5O.C27H31ClN5O.C17H19N3O2.2C10H13ClN2.2ClHO4/c1-22(31-12-16-33(17-13-31)26-11-7-6-10-25(26)29)23-20-27(30(2)21-23)28(35)34-18-14-32(15-19-34)24-8-4-3-5-9-24;1-29-20-22(21-30-11-13-32(14-12-30)25-10-6-5-9-24(25)28)19-26(29)27(34)33-17-15-31(16-18-33)23-7-3-2-4-8-23;1-18-12-14(13-21)11-16(18)17(22)20-9-7-19(8-10-20)15-5-3-2-4-6-15;2*11-9-3-1-2-4-10(9)13-7-5-12-6-8-13;2*2-1(3,4)5/h3-11,20-22H,12-19H2,1-2H3;2-10,19-21H,11-18H2,1H3;2-6,11-13H,7-10H2,1H3;2*1-4,12H,5-8H2;2*(H,2,3,4,5)/q;+1;;;;;
InChIKeyJJGFVCKBSARIEF-UHFFFAOYSA-N
XLogP5.17
TPSA324.60 Ų
H-Bond Donors4
H-Bond Acceptors25
Rotatable Bonds14
Heavy Atoms127
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001860.73
LogP ≤ 55.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis(1-(2-chlorophenyl)piperazine);[4-[[4-(2-chlorophenyl)piperazin-1-ium-1-ylidene]methyl]-1-methylpyrrol-2-yl]-(4-phenylpiperazin-1-yl)methanone;[4-[1-[4-(2-chlorophenyl)piperazin-1-yl]ethyl]-1-methylpyrrol-2-yl]-(4-phenylpiperazin-1-yl)methanone;1-methyl-5-(4-phenylpiperazine-1-carbonyl)pyrrole-3-carbaldehyde;perchloric acid?
The IUPAC name of bis(1-(2-chlorophenyl)piperazine);[4-[[4-(2-chlorophenyl)piperazin-1-ium-1-ylidene]methyl]-1-methylpyrrol-2-yl]-(4-phenylpiperazin-1-yl)methanone;[4-[1-[4-(2-chlorophenyl)piperazin-1-yl]ethyl]-1-methylpyrrol-2-yl]-(4-phenylpiperazin-1-yl)methanone;1-methyl-5-(4-phenylpiperazine-1-carbonyl)pyrrole-3-carbaldehyde;perchloric acid (CID 158945176) is bis(1-(2-chlorophenyl)piperazine);[4-[[4-(2-chlorophenyl)piperazin-1-ium-1-ylidene]methyl]-1-methylpyrrol-2-yl]-(4-phenylpiperazin-1-yl)methanone;[4-[1-[4-(2-chlorophenyl)piperazin-1-yl]ethyl]-1-methylpyrrol-2-yl]-(4-phenylpiperazin-1-yl)methanone;1-methyl-5-(4-phenylpiperazine-1-carbonyl)pyrrole-3-carbaldehyde;perchloric acid.
What is the SMILES notation for bis(1-(2-chlorophenyl)piperazine);[4-[[4-(2-chlorophenyl)piperazin-1-ium-1-ylidene]methyl]-1-methylpyrrol-2-yl]-(4-phenylpiperazin-1-yl)methanone;[4-[1-[4-(2-chlorophenyl)piperazin-1-yl]ethyl]-1-methylpyrrol-2-yl]-(4-phenylpiperazin-1-yl)methanone;1-methyl-5-(4-phenylpiperazine-1-carbonyl)pyrrole-3-carbaldehyde;perchloric acid?
The canonical SMILES for bis(1-(2-chlorophenyl)piperazine);[4-[[4-(2-chlorophenyl)piperazin-1-ium-1-ylidene]methyl]-1-methylpyrrol-2-yl]-(4-phenylpiperazin-1-yl)methanone;[4-[1-[4-(2-chlorophenyl)piperazin-1-yl]ethyl]-1-methylpyrrol-2-yl]-(4-phenylpiperazin-1-yl)methanone;1-methyl-5-(4-phenylpiperazine-1-carbonyl)pyrrole-3-carbaldehyde;perchloric acid is CC(c1cc(C(=O)N2CCN(c3ccccc3)CC2)n(C)c1)N1CCN(c2ccccc2Cl)CC1.Clc1ccccc1N1CCNCC1.Clc1ccccc1N1CCNCC1.Cn1cc(C=O)cc1C(=O)N1CCN(c2ccccc2)CC1.Cn1cc(C=[N+]2CCN(c3ccccc3Cl)CC2)cc1C(=O)N1CCN(c2ccccc2)CC1.[O-][Cl+3]([O-])([O-])O.[O-][Cl+3]([O-])([O-])O.
What is the InChIKey of bis(1-(2-chlorophenyl)piperazine);[4-[[4-(2-chlorophenyl)piperazin-1-ium-1-ylidene]methyl]-1-methylpyrrol-2-yl]-(4-phenylpiperazin-1-yl)methanone;[4-[1-[4-(2-chlorophenyl)piperazin-1-yl]ethyl]-1-methylpyrrol-2-yl]-(4-phenylpiperazin-1-yl)methanone;1-methyl-5-(4-phenylpiperazine-1-carbonyl)pyrrole-3-carbaldehyde;perchloric acid?
The InChIKey is JJGFVCKBSARIEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34ClN5O.C27H31ClN5O.C17H19N3O2.2C10H13ClN2.2ClHO4/c1-22(31-12-16-33(17-13-31)26-11-7-6-10-25(26)29)23-20-27(30(2)21-23)28(35)34-18-14-32(15-19-34)24-8-4-3-5-9-24;1-29-20-22(21-30-11-13-32(14-12-30)25-10-6-5-9-24(25)28)19-26(29)27(34)33-17-15-31(16-18-33)23-7-3-2-4-8-23;1-18-12-14(13-21)11-16(18)17(22)20-9-7-19(8-10-20)15-5-3-2-4-6-15;2*11-9-3-1-2-4-10(9)13-7-5-12-6-8-13;2*2-1(3,4)5/h3-11,20-22H,12-19H2,1-2H3;2-10,19-21H,11-18H2,1H3;2-6,11-13H,7-10H2,1H3;2*1-4,12H,5-8H2;2*(H,2,3,4,5)/q;+1;;;;;.
What are the key properties of bis(1-(2-chlorophenyl)piperazine);[4-[[4-(2-chlorophenyl)piperazin-1-ium-1-ylidene]methyl]-1-methylpyrrol-2-yl]-(4-phenylpiperazin-1-yl)methanone;[4-[1-[4-(2-chlorophenyl)piperazin-1-yl]ethyl]-1-methylpyrrol-2-yl]-(4-phenylpiperazin-1-yl)methanone;1-methyl-5-(4-phenylpiperazine-1-carbonyl)pyrrole-3-carbaldehyde;perchloric acid?
bis(1-(2-chlorophenyl)piperazine);[4-[[4-(2-chlorophenyl)piperazin-1-ium-1-ylidene]methyl]-1-methylpyrrol-2-yl]-(4-phenylpiperazin-1-yl)methanone;[4-[1-[4-(2-chlorophenyl)piperazin-1-yl]ethyl]-1-methylpyrrol-2-yl]-(4-phenylpiperazin-1-yl)methanone;1-methyl-5-(4-phenylpiperazine-1-carbonyl)pyrrole-3-carbaldehyde;perchloric acid has a molecular weight of 1860.73 g/mol, XLogP of 5.17, 14 rotatable bonds, 4 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1-(2-chlorophenyl)piperazine);[4-[[4-(2-chlorophenyl)piperazin-1-ium-1-ylidene]methyl]-1-methylpyrrol-2-yl]-(4-phenylpiperazin-1-yl)methanone;[4-[1-[4-(2-chlorophenyl)piperazin-1-yl]ethyl]-1-methylpyrrol-2-yl]-(4-phenylpiperazin-1-yl)methanone;1-methyl-5-(4-phenylpiperazine-1-carbonyl)pyrrole-3-carbaldehyde;perchloric acid is sourced from PubChem (CID 158945176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).