2-[4-(5-aminopentylamino)-2-methylphenyl]-5-chloroisoindole-1,3-dione;N-[4-[5-(tert-butylsulfonylamino)pentylamino]phenyl]-N-methylacetamide;N'-(9-ethylcarbazol-3-yl)pentane-1,5-diamine;2-methyl-N-[5-(4-piperazin-1-ylanilino)pentyl]propane-2-sulfonamide;tris(2-methylpropane-2-sulfinate);N'-(4-piperidin-1-ylphenyl)pentane-1,5-diamine

C104H166ClN16O13S5-3 — CID 159392797

IUPAC2-[4-(5-aminopentylamino)-2-methylphenyl]-5-chloroisoindole-1,3-dione;N-[4-[5-(tert-butylsulfonylamino)pentylamino]phenyl]-N-methylacetamide;N'-(9-ethylcarbazol-3-yl)pentane-1,5-diamine;2-methyl-N-[5-(4-piperazin-1-ylanilino)pentyl]propane-2-sulfonamide;tris(2-methylpropane-2-sulfinate);N'-(4-piperidin-1-ylphenyl)pentane-1,5-diamine
SMILESCC(=O)N(C)c1ccc(NCCCCCNS(=O)(=O)C(C)(C)C)cc1.CC(C)(C)S(=O)(=O)NCCCCCNc1ccc(N2CCNCC2)cc1.CC(C)(C)S(=O)[O-].CC(C)(C)S(=O)[O-].CC(C)(C)S(=O)[O-].CCn1c2ccccc2c2cc(NCCCCCN)ccc21.Cc1cc(NCCCCCN)ccc1N1C(=O)c2ccc(Cl)cc2C1=O.NCCCCCNc1ccc(N2CCCCC2)cc1
InChIInChI=1S/C20H22ClN3O2.C19H34N4O2S.C19H25N3.C18H31N3O3S.C16H27N3.3C4H10O2S/c1-13-11-15(23-10-4-2-3-9-22)6-8-18(13)24-19(25)16-7-5-14(21)12-17(16)20(24)26;1-19(2,3)26(24,25)22-12-6-4-5-11-21-17-7-9-18(10-8-17)23-15-13-20-14-16-23;1-2-22-18-9-5-4-8-16(18)17-14-15(10-11-19(17)22)21-13-7-3-6-12-20;1-15(22)21(5)17-11-9-16(10-12-17)19-13-7-6-8-14-20-25(23,24)18(2,3)4;17-11-3-1-4-12-18-15-7-9-16(10-8-15)19-13-5-2-6-14-19;3*1-4(2,3)7(5)6/h5-8,11-12,23H,2-4,9-10,22H2,1H3;7-10,20-22H,4-6,11-16H2,1-3H3;4-5,8-11,14,21H,2-3,6-7,12-13,20H2,1H3;9-12,19-20H,6-8,13-14H2,1-5H3;7-10,18H,1-6,11-14,17H2;3*1-3H3,(H,5,6)/p-3
InChIKeyNTMOCAPFRHGXCU-UHFFFAOYSA-K
MW2044.36 g/mol
LogP18.92
Rot. Bonds39

About 2-[4-(5-aminopentylamino)-2-methylphenyl]-5-chloroisoindole-1,3-dione;N-[4-[5-(tert-butylsulfonylamino)pentylamino]phenyl]-N-methylacetamide;N'-(9-ethylcarbazol-3-yl)pentane-1,5-diamine;2-methyl-N-[5-(4-piperazin-1-ylanilino)pentyl]propane-2-sulfonamide;tris(2-methylpropane-2-sulfinate);N'-(4-piperidin-1-ylphenyl)pentane-1,5-diamine

2-[4-(5-aminopentylamino)-2-methylphenyl]-5-chloroisoindole-1,3-dione;N-[4-[5-(tert-butylsulfonylamino)pentylamino]phenyl]-N-methylacetamide;N'-(9-ethylcarbazol-3-yl)pentane-1,5-diamine;2-methyl-N-[5-(4-piperazin-1-ylanilino)pentyl]propane-2-sulfonamide;tris(2-methylpropane-2-sulfinate);N'-(4-piperidin-1-ylphenyl)pentane-1,5-diamine (PubChem CID 159392797) has the molecular formula C104H166ClN16O13S5-3 and a molecular weight of 2044.36 g/mol. Its IUPAC name is 2-[4-(5-aminopentylamino)-2-methylphenyl]-5-chloroisoindole-1,3-dione;N-[4-[5-(tert-butylsulfonylamino)pentylamino]phenyl]-N-methylacetamide;N'-(9-ethylcarbazol-3-yl)pentane-1,5-diamine;2-methyl-N-[5-(4-piperazin-1-ylanilino)pentyl]propane-2-sulfonamide;tris(2-methylpropane-2-sulfinate);N'-(4-piperidin-1-ylphenyl)pentane-1,5-diamine.

Molecular Properties

Compound Name2-[4-(5-aminopentylamino)-2-methylphenyl]-5-chloroisoindole-1,3-dione;N-[4-[5-(tert-butylsulfonylamino)pentylamino]phenyl]-N-methylacetamide;N'-(9-ethylcarbazol-3-yl)pentane-1,5-diamine;2-methyl-N-[5-(4-piperazin-1-ylanilino)pentyl]propane-2-sulfonamide;tris(2-methylpropane-2-sulfinate);N'-(4-piperidin-1-ylphenyl)pentane-1,5-diamine
PubChem CID159392797
Molecular FormulaC104H166ClN16O13S5-3
Molecular Weight2044.36 g/mol
Exact Mass2042.11
IUPAC Name2-[4-(5-aminopentylamino)-2-methylphenyl]-5-chloroisoindole-1,3-dione;N-[4-[5-(tert-butylsulfonylamino)pentylamino]phenyl]-N-methylacetamide;N'-(9-ethylcarbazol-3-yl)pentane-1,5-diamine;2-methyl-N-[5-(4-piperazin-1-ylanilino)pentyl]propane-2-sulfonamide;tris(2-methylpropane-2-sulfinate);N'-(4-piperidin-1-ylphenyl)pentane-1,5-diamine
SMILESCC(=O)N(C)c1ccc(NCCCCCNS(=O)(=O)C(C)(C)C)cc1.CC(C)(C)S(=O)(=O)NCCCCCNc1ccc(N2CCNCC2)cc1.CC(C)(C)S(=O)[O-].CC(C)(C)S(=O)[O-].CC(C)(C)S(=O)[O-].CCn1c2ccccc2c2cc(NCCCCCN)ccc21.Cc1cc(NCCCCCN)ccc1N1C(=O)c2ccc(Cl)cc2C1=O.NCCCCCNc1ccc(N2CCCCC2)cc1
InChIInChI=1S/C20H22ClN3O2.C19H34N4O2S.C19H25N3.C18H31N3O3S.C16H27N3.3C4H10O2S/c1-13-11-15(23-10-4-2-3-9-22)6-8-18(13)24-19(25)16-7-5-14(21)12-17(16)20(24)26;1-19(2,3)26(24,25)22-12-6-4-5-11-21-17-7-9-18(10-8-17)23-15-13-20-14-16-23;1-2-22-18-9-5-4-8-16(18)17-14-15(10-11-19(17)22)21-13-7-3-6-12-20;1-15(22)21(5)17-11-9-16(10-12-17)19-13-7-6-8-14-20-25(23,24)18(2,3)4;17-11-3-1-4-12-18-15-7-9-16(10-8-15)19-13-5-2-6-14-19;3*1-4(2,3)7(5)6/h5-8,11-12,23H,2-4,9-10,22H2,1H3;7-10,20-22H,4-6,11-16H2,1-3H3;4-5,8-11,14,21H,2-3,6-7,12-13,20H2,1H3;9-12,19-20H,6-8,13-14H2,1-5H3;7-10,18H,1-6,11-14,17H2;3*1-3H3,(H,5,6)/p-3
InChIKeyNTMOCAPFRHGXCU-UHFFFAOYSA-K
XLogP18.92
TPSA432.07 Ų
H-Bond Donors11
H-Bond Acceptors25
Rotatable Bonds39
Heavy Atoms139
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002044.36
LogP ≤ 518.92
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

Analyze 2-[4-(5-aminopentylamino)-2-methylphenyl]-5-chloroisoindole-1,3-dione;N-[4-[5-(tert-butylsulfonylamino)pentylamino]phenyl]-N-methylacetamide;N'-(9-ethylcarbazol-3-yl)pentane-1,5-diamine;2-methyl-N-[5-(4-piperazin-1-ylanilino)pentyl]propane-2-sulfonamide;tris(2-methylpropane-2-sulfinate);N'-(4-piperidin-1-ylphenyl)pentane-1,5-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(5-aminopentylamino)-2-methylphenyl]-5-chloroisoindole-1,3-dione;N-[4-[5-(tert-butylsulfonylamino)pentylamino]phenyl]-N-methylacetamide;N'-(9-ethylcarbazol-3-yl)pentane-1,5-diamine;2-methyl-N-[5-(4-piperazin-1-ylanilino)pentyl]propane-2-sulfonamide;tris(2-methylpropane-2-sulfinate);N'-(4-piperidin-1-ylphenyl)pentane-1,5-diamine?
The IUPAC name of 2-[4-(5-aminopentylamino)-2-methylphenyl]-5-chloroisoindole-1,3-dione;N-[4-[5-(tert-butylsulfonylamino)pentylamino]phenyl]-N-methylacetamide;N'-(9-ethylcarbazol-3-yl)pentane-1,5-diamine;2-methyl-N-[5-(4-piperazin-1-ylanilino)pentyl]propane-2-sulfonamide;tris(2-methylpropane-2-sulfinate);N'-(4-piperidin-1-ylphenyl)pentane-1,5-diamine (CID 159392797) is 2-[4-(5-aminopentylamino)-2-methylphenyl]-5-chloroisoindole-1,3-dione;N-[4-[5-(tert-butylsulfonylamino)pentylamino]phenyl]-N-methylacetamide;N'-(9-ethylcarbazol-3-yl)pentane-1,5-diamine;2-methyl-N-[5-(4-piperazin-1-ylanilino)pentyl]propane-2-sulfonamide;tris(2-methylpropane-2-sulfinate);N'-(4-piperidin-1-ylphenyl)pentane-1,5-diamine.
What is the SMILES notation for 2-[4-(5-aminopentylamino)-2-methylphenyl]-5-chloroisoindole-1,3-dione;N-[4-[5-(tert-butylsulfonylamino)pentylamino]phenyl]-N-methylacetamide;N'-(9-ethylcarbazol-3-yl)pentane-1,5-diamine;2-methyl-N-[5-(4-piperazin-1-ylanilino)pentyl]propane-2-sulfonamide;tris(2-methylpropane-2-sulfinate);N'-(4-piperidin-1-ylphenyl)pentane-1,5-diamine?
The canonical SMILES for 2-[4-(5-aminopentylamino)-2-methylphenyl]-5-chloroisoindole-1,3-dione;N-[4-[5-(tert-butylsulfonylamino)pentylamino]phenyl]-N-methylacetamide;N'-(9-ethylcarbazol-3-yl)pentane-1,5-diamine;2-methyl-N-[5-(4-piperazin-1-ylanilino)pentyl]propane-2-sulfonamide;tris(2-methylpropane-2-sulfinate);N'-(4-piperidin-1-ylphenyl)pentane-1,5-diamine is CC(=O)N(C)c1ccc(NCCCCCNS(=O)(=O)C(C)(C)C)cc1.CC(C)(C)S(=O)(=O)NCCCCCNc1ccc(N2CCNCC2)cc1.CC(C)(C)S(=O)[O-].CC(C)(C)S(=O)[O-].CC(C)(C)S(=O)[O-].CCn1c2ccccc2c2cc(NCCCCCN)ccc21.Cc1cc(NCCCCCN)ccc1N1C(=O)c2ccc(Cl)cc2C1=O.NCCCCCNc1ccc(N2CCCCC2)cc1.
What is the InChIKey of 2-[4-(5-aminopentylamino)-2-methylphenyl]-5-chloroisoindole-1,3-dione;N-[4-[5-(tert-butylsulfonylamino)pentylamino]phenyl]-N-methylacetamide;N'-(9-ethylcarbazol-3-yl)pentane-1,5-diamine;2-methyl-N-[5-(4-piperazin-1-ylanilino)pentyl]propane-2-sulfonamide;tris(2-methylpropane-2-sulfinate);N'-(4-piperidin-1-ylphenyl)pentane-1,5-diamine?
The InChIKey is NTMOCAPFRHGXCU-UHFFFAOYSA-K. The full InChI is InChI=1S/C20H22ClN3O2.C19H34N4O2S.C19H25N3.C18H31N3O3S.C16H27N3.3C4H10O2S/c1-13-11-15(23-10-4-2-3-9-22)6-8-18(13)24-19(25)16-7-5-14(21)12-17(16)20(24)26;1-19(2,3)26(24,25)22-12-6-4-5-11-21-17-7-9-18(10-8-17)23-15-13-20-14-16-23;1-2-22-18-9-5-4-8-16(18)17-14-15(10-11-19(17)22)21-13-7-3-6-12-20;1-15(22)21(5)17-11-9-16(10-12-17)19-13-7-6-8-14-20-25(23,24)18(2,3)4;17-11-3-1-4-12-18-15-7-9-16(10-8-15)19-13-5-2-6-14-19;3*1-4(2,3)7(5)6/h5-8,11-12,23H,2-4,9-10,22H2,1H3;7-10,20-22H,4-6,11-16H2,1-3H3;4-5,8-11,14,21H,2-3,6-7,12-13,20H2,1H3;9-12,19-20H,6-8,13-14H2,1-5H3;7-10,18H,1-6,11-14,17H2;3*1-3H3,(H,5,6)/p-3.
What are the key properties of 2-[4-(5-aminopentylamino)-2-methylphenyl]-5-chloroisoindole-1,3-dione;N-[4-[5-(tert-butylsulfonylamino)pentylamino]phenyl]-N-methylacetamide;N'-(9-ethylcarbazol-3-yl)pentane-1,5-diamine;2-methyl-N-[5-(4-piperazin-1-ylanilino)pentyl]propane-2-sulfonamide;tris(2-methylpropane-2-sulfinate);N'-(4-piperidin-1-ylphenyl)pentane-1,5-diamine?
2-[4-(5-aminopentylamino)-2-methylphenyl]-5-chloroisoindole-1,3-dione;N-[4-[5-(tert-butylsulfonylamino)pentylamino]phenyl]-N-methylacetamide;N'-(9-ethylcarbazol-3-yl)pentane-1,5-diamine;2-methyl-N-[5-(4-piperazin-1-ylanilino)pentyl]propane-2-sulfonamide;tris(2-methylpropane-2-sulfinate);N'-(4-piperidin-1-ylphenyl)pentane-1,5-diamine has a molecular weight of 2044.36 g/mol, XLogP of 18.92, 39 rotatable bonds, 11 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(5-aminopentylamino)-2-methylphenyl]-5-chloroisoindole-1,3-dione;N-[4-[5-(tert-butylsulfonylamino)pentylamino]phenyl]-N-methylacetamide;N'-(9-ethylcarbazol-3-yl)pentane-1,5-diamine;2-methyl-N-[5-(4-piperazin-1-ylanilino)pentyl]propane-2-sulfonamide;tris(2-methylpropane-2-sulfinate);N'-(4-piperidin-1-ylphenyl)pentane-1,5-diamine is sourced from PubChem (CID 159392797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).