N-[[4-[4-(2-aminoethyl)piperidin-1-yl]-2-(aminomethyl)-3-(2H-tetrazol-5-yl)phenyl]methyl]cyclopentanamine;4-(4-amino-3-fluoropiperidin-1-yl)-1-N-butan-2-yl-3-(3H-1,2,4-triazol-5-yl)benzene-1,2-disulfonamide;4-(4-amino-3-fluoropiperidin-1-yl)-1-N-(2-hydroxybutyl)-3-(3H-1,2,4-triazol-5-yl)benzene-1,2-disulfonamide;4-[4-(aminomethyl)-3-fluoropiperidin-1-yl]-1-N-(2-hydroxybutyl)-3-(3H-1,2,4-triazol-5-yl)benzene-1,2-disulfonamide;4-[4-(aminomethyl)piperidin-1-yl]-1-N-(2-hydroxybutyl)-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide;4-[4-(aminomethyl)piperidin-1-yl]-1-N-propyl-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide

C106H168F3N45O23S10 — CID 160980809

About N-[[4-[4-(2-aminoethyl)piperidin-1-yl]-2-(aminomethyl)-3-(2H-tetrazol-5-yl)phenyl]methyl]cyclopentanamine;4-(4-amino-3-fluoropiperidin-1-yl)-1-N-butan-2-yl-3-(3H-1,2,4-triazol-5-yl)benzene-1,2-disulfonamide;4-(4-amino-3-fluoropiperidin-1-yl)-1-N-(2-hydroxybutyl)-3-(3H-1,2,4-triazol-5-yl)benzene-1,2-disulfonamide;4-[4-(aminomethyl)-3-fluoropiperidin-1-yl]-1-N-(2-hydroxybutyl)-3-(3H-1,2,4-triazol-5-yl)benzene-1,2-disulfonamide;4-[4-(aminomethyl)piperidin-1-yl]-1-N-(2-hydroxybutyl)-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide;4-[4-(aminomethyl)piperidin-1-yl]-1-N-propyl-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide

N-[[4-[4-(2-aminoethyl)piperidin-1-yl]-2-(aminomethyl)-3-(2H-tetrazol-5-yl)phenyl]methyl]cyclopentanamine;4-(4-amino-3-fluoropiperidin-1-yl)-1-N-butan-2-yl-3-(3H-1,2,4-triazol-5-yl)benzene-1,2-disulfonamide;4-(4-amino-3-fluoropiperidin-1-yl)-1-N-(2-hydroxybutyl)-3-(3H-1,2,4-triazol-5-yl)benzene-1,2-disulfonamide;4-[4-(aminomethyl)-3-fluoropiperidin-1-yl]-1-N-(2-hydroxybutyl)-3-(3H-1,2,4-triazol-5-yl)benzene-1,2-disulfonamide;4-[4-(aminomethyl)piperidin-1-yl]-1-N-(2-hydroxybutyl)-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide;4-[4-(aminomethyl)piperidin-1-yl]-1-N-propyl-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide (PubChem CID 160980809) has the molecular formula C106H168F3N45O23S10 and a molecular weight of 2818.47 g/mol. Its IUPAC name is N-[[4-[4-(2-aminoethyl)piperidin-1-yl]-2-(aminomethyl)-3-(2H-tetrazol-5-yl)phenyl]methyl]cyclopentanamine;4-(4-amino-3-fluoropiperidin-1-yl)-1-N-butan-2-yl-3-(3H-1,2,4-triazol-5-yl)benzene-1,2-disulfonamide;4-(4-amino-3-fluoropiperidin-1-yl)-1-N-(2-hydroxybutyl)-3-(3H-1,2,4-triazol-5-yl)benzene-1,2-disulfonamide;4-[4-(aminomethyl)-3-fluoropiperidin-1-yl]-1-N-(2-hydroxybutyl)-3-(3H-1,2,4-triazol-5-yl)benzene-1,2-disulfonamide;4-[4-(aminomethyl)piperidin-1-yl]-1-N-(2-hydroxybutyl)-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide;4-[4-(aminomethyl)piperidin-1-yl]-1-N-propyl-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide.

Molecular Properties

• Compound Name: N-[[4-[4-(2-aminoethyl)piperidin-1-yl]-2-(aminomethyl)-3-(2H-tetrazol-5-yl)phenyl]methyl]cyclopentanamine;4-(4-amino-3-fluoropiperidin-1-yl)-1-N-butan-2-yl-3-(3H-1,2,4-triazol-5-yl)benzene-1,2-disulfonamide;4-(4-amino-3-fluoropiperidin-1-yl)-1-N-(2-hydroxybutyl)-3-(3H-1,2,4-triazol-5-yl)benzene-1,2-disulfonamide;4-[4-(aminomethyl)-3-fluoropiperidin-1-yl]-1-N-(2-hydroxybutyl)-3-(3H-1,2,4-triazol-5-yl)benzene-1,2-disulfonamide;4-[4-(aminomethyl)piperidin-1-yl]-1-N-(2-hydroxybutyl)-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide;4-[4-(aminomethyl)piperidin-1-yl]-1-N-propyl-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide
• PubChem CID: 160980809
• Molecular Formula: C106H168F3N45O23S10
• Molecular Weight: 2818.47 g/mol
• Exact Mass: 2816.05
• IUPAC Name: N-[[4-[4-(2-aminoethyl)piperidin-1-yl]-2-(aminomethyl)-3-(2H-tetrazol-5-yl)phenyl]methyl]cyclopentanamine;4-(4-amino-3-fluoropiperidin-1-yl)-1-N-butan-2-yl-3-(3H-1,2,4-triazol-5-yl)benzene-1,2-disulfonamide;4-(4-amino-3-fluoropiperidin-1-yl)-1-N-(2-hydroxybutyl)-3-(3H-1,2,4-triazol-5-yl)benzene-1,2-disulfonamide;4-[4-(aminomethyl)-3-fluoropiperidin-1-yl]-1-N-(2-hydroxybutyl)-3-(3H-1,2,4-triazol-5-yl)benzene-1,2-disulfonamide;4-[4-(aminomethyl)piperidin-1-yl]-1-N-(2-hydroxybutyl)-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide;4-[4-(aminomethyl)piperidin-1-yl]-1-N-propyl-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide
• SMILES: CCC(C)NS(=O)(=O)c1ccc(N2CCC(N)C(F)C2)c(C2=NCN=N2)c1S(N)(=O)=O.CCC(O)CNS(=O)(=O)c1ccc(N2CCC(CN)C(F)C2)c(C2=NCN=N2)c1S(N)(=O)=O.CCC(O)CNS(=O)(=O)c1ccc(N2CCC(CN)CC2)c(-c2nn[nH]n2)c1S(N)(=O)=O.CCC(O)CNS(=O)(=O)c1ccc(N2CCC(N)C(F)C2)c(C2=NCN=N2)c1S(N)(=O)=O.CCCNS(=O)(=O)c1ccc(N2CCC(CN)CC2)c(-c2nn[nH]n2)c1S(N)(=O)=O.NCCC1CCN(c2ccc(CNC3CCCC3)c(CN)c2-c2nn[nH]n2)CC1
• InChI: InChI=1S/C21H34N8.C18H28FN7O5S2.C17H26FN7O5S2.C17H26FN7O4S2.C17H28N8O5S2.C16H26N8O4S2/c22-10-7-15-8-11-29(12-9-15)19-6-5-16(14-24-17-3-1-2-4-17)18(13-23)20(19)21-25-27-28-26-21;1-2-12(27)8-24-33(30,31)15-4-3-14(26-6-5-11(7-20)13(19)9-26)16(17(15)32(21,28)29)18-22-10-23-25-18;1-2-10(26)7-23-32(29,30)14-4-3-13(25-6-5-12(19)11(18)8-25)15(16(14)31(20,27)28)17-21-9-22-24-17;1-3-10(2)24-31(28,29)14-5-4-13(25-7-6-12(19)11(18)8-25)15(16(14)30(20,26)27)17-21-9-22-23-17;1-2-12(26)10-20-32(29,30)14-4-3-13(25-7-5-11(9-18)6-8-25)15(16(14)31(19,27)28)17-21-23-24-22-17;1-2-7-19-30(27,28)13-4-3-12(24-8-5-11(10-17)6-9-24)14(15(13)29(18,25)26)16-20-22-23-21-16/h5-6,15,17,24H,1-4,7-14,22-23H2,(H,25,26,27,28);3-4,11-13,24,27H,2,5-10,20H2,1H3,(H2,21,28,29);3-4,10-12,23,26H,2,5-9,19H2,1H3,(H2,20,27,28);4-5,10-12,24H,3,6-9,19H2,1-2H3,(H2,20,26,27);3-4,11-12,20,26H,2,5-10,18H2,1H3,(H2,19,27,28)(H,21,22,23,24);3-4,11,19H,2,5-10,17H2,1H3,(H2,18,25,26)(H,20,21,22,23)
• InChIKey: SZMIXWTXBSDVDE-UHFFFAOYSA-N
• XLogP: -0.40
• TPSA: 1080.57 Ų
• H-Bond Donors: 24
• H-Bond Acceptors: 55
• Rotatable Bonds: 49
• Heavy Atoms: 187
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2818.47
LogP ≤ 5	-0.40
H-Bond Donors ≤ 5	24
H-Bond Acceptors ≤ 10	55

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[4-[4-(2-aminoethyl)piperidin-1-yl]-2-(aminomethyl)-3-(2H-tetrazol-5-yl)phenyl]methyl]cyclopentanamine;4-(4-amino-3-fluoropiperidin-1-yl)-1-N-butan-2-yl-3-(3H-1,2,4-triazol-5-yl)benzene-1,2-disulfonamide;4-(4-amino-3-fluoropiperidin-1-yl)-1-N-(2-hydroxybutyl)-3-(3H-1,2,4-triazol-5-yl)benzene-1,2-disulfonamide;4-[4-(aminomethyl)-3-fluoropiperidin-1-yl]-1-N-(2-hydroxybutyl)-3-(3H-1,2,4-triazol-5-yl)benzene-1,2-disulfonamide;4-[4-(aminomethyl)piperidin-1-yl]-1-N-(2-hydroxybutyl)-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide;4-[4-(aminomethyl)piperidin-1-yl]-1-N-propyl-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide?

The IUPAC name of N-[[4-[4-(2-aminoethyl)piperidin-1-yl]-2-(aminomethyl)-3-(2H-tetrazol-5-yl)phenyl]methyl]cyclopentanamine;4-(4-amino-3-fluoropiperidin-1-yl)-1-N-butan-2-yl-3-(3H-1,2,4-triazol-5-yl)benzene-1,2-disulfonamide;4-(4-amino-3-fluoropiperidin-1-yl)-1-N-(2-hydroxybutyl)-3-(3H-1,2,4-triazol-5-yl)benzene-1,2-disulfonamide;4-[4-(aminomethyl)-3-fluoropiperidin-1-yl]-1-N-(2-hydroxybutyl)-3-(3H-1,2,4-triazol-5-yl)benzene-1,2-disulfonamide;4-[4-(aminomethyl)piperidin-1-yl]-1-N-(2-hydroxybutyl)-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide;4-[4-(aminomethyl)piperidin-1-yl]-1-N-propyl-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide (CID 160980809) is N-[[4-[4-(2-aminoethyl)piperidin-1-yl]-2-(aminomethyl)-3-(2H-tetrazol-5-yl)phenyl]methyl]cyclopentanamine;4-(4-amino-3-fluoropiperidin-1-yl)-1-N-butan-2-yl-3-(3H-1,2,4-triazol-5-yl)benzene-1,2-disulfonamide;4-(4-amino-3-fluoropiperidin-1-yl)-1-N-(2-hydroxybutyl)-3-(3H-1,2,4-triazol-5-yl)benzene-1,2-disulfonamide;4-[4-(aminomethyl)-3-fluoropiperidin-1-yl]-1-N-(2-hydroxybutyl)-3-(3H-1,2,4-triazol-5-yl)benzene-1,2-disulfonamide;4-[4-(aminomethyl)piperidin-1-yl]-1-N-(2-hydroxybutyl)-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide;4-[4-(aminomethyl)piperidin-1-yl]-1-N-propyl-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide.

What is the SMILES notation for N-[[4-[4-(2-aminoethyl)piperidin-1-yl]-2-(aminomethyl)-3-(2H-tetrazol-5-yl)phenyl]methyl]cyclopentanamine;4-(4-amino-3-fluoropiperidin-1-yl)-1-N-butan-2-yl-3-(3H-1,2,4-triazol-5-yl)benzene-1,2-disulfonamide;4-(4-amino-3-fluoropiperidin-1-yl)-1-N-(2-hydroxybutyl)-3-(3H-1,2,4-triazol-5-yl)benzene-1,2-disulfonamide;4-[4-(aminomethyl)-3-fluoropiperidin-1-yl]-1-N-(2-hydroxybutyl)-3-(3H-1,2,4-triazol-5-yl)benzene-1,2-disulfonamide;4-[4-(aminomethyl)piperidin-1-yl]-1-N-(2-hydroxybutyl)-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide;4-[4-(aminomethyl)piperidin-1-yl]-1-N-propyl-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide?

The canonical SMILES for N-[[4-[4-(2-aminoethyl)piperidin-1-yl]-2-(aminomethyl)-3-(2H-tetrazol-5-yl)phenyl]methyl]cyclopentanamine;4-(4-amino-3-fluoropiperidin-1-yl)-1-N-butan-2-yl-3-(3H-1,2,4-triazol-5-yl)benzene-1,2-disulfonamide;4-(4-amino-3-fluoropiperidin-1-yl)-1-N-(2-hydroxybutyl)-3-(3H-1,2,4-triazol-5-yl)benzene-1,2-disulfonamide;4-[4-(aminomethyl)-3-fluoropiperidin-1-yl]-1-N-(2-hydroxybutyl)-3-(3H-1,2,4-triazol-5-yl)benzene-1,2-disulfonamide;4-[4-(aminomethyl)piperidin-1-yl]-1-N-(2-hydroxybutyl)-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide;4-[4-(aminomethyl)piperidin-1-yl]-1-N-propyl-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide is CCC(C)NS(=O)(=O)c1ccc(N2CCC(N)C(F)C2)c(C2=NCN=N2)c1S(N)(=O)=O.CCC(O)CNS(=O)(=O)c1ccc(N2CCC(CN)C(F)C2)c(C2=NCN=N2)c1S(N)(=O)=O.CCC(O)CNS(=O)(=O)c1ccc(N2CCC(CN)CC2)c(-c2nn[nH]n2)c1S(N)(=O)=O.CCC(O)CNS(=O)(=O)c1ccc(N2CCC(N)C(F)C2)c(C2=NCN=N2)c1S(N)(=O)=O.CCCNS(=O)(=O)c1ccc(N2CCC(CN)CC2)c(-c2nn[nH]n2)c1S(N)(=O)=O.NCCC1CCN(c2ccc(CNC3CCCC3)c(CN)c2-c2nn[nH]n2)CC1.

What is the InChIKey of N-[[4-[4-(2-aminoethyl)piperidin-1-yl]-2-(aminomethyl)-3-(2H-tetrazol-5-yl)phenyl]methyl]cyclopentanamine;4-(4-amino-3-fluoropiperidin-1-yl)-1-N-butan-2-yl-3-(3H-1,2,4-triazol-5-yl)benzene-1,2-disulfonamide;4-(4-amino-3-fluoropiperidin-1-yl)-1-N-(2-hydroxybutyl)-3-(3H-1,2,4-triazol-5-yl)benzene-1,2-disulfonamide;4-[4-(aminomethyl)-3-fluoropiperidin-1-yl]-1-N-(2-hydroxybutyl)-3-(3H-1,2,4-triazol-5-yl)benzene-1,2-disulfonamide;4-[4-(aminomethyl)piperidin-1-yl]-1-N-(2-hydroxybutyl)-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide;4-[4-(aminomethyl)piperidin-1-yl]-1-N-propyl-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide?

The InChIKey is SZMIXWTXBSDVDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N8.C18H28FN7O5S2.C17H26FN7O5S2.C17H26FN7O4S2.C17H28N8O5S2.C16H26N8O4S2/c22-10-7-15-8-11-29(12-9-15)19-6-5-16(14-24-17-3-1-2-4-17)18(13-23)20(19)21-25-27-28-26-21;1-2-12(27)8-24-33(30,31)15-4-3-14(26-6-5-11(7-20)13(19)9-26)16(17(15)32(21,28)29)18-22-10-23-25-18;1-2-10(26)7-23-32(29,30)14-4-3-13(25-6-5-12(19)11(18)8-25)15(16(14)31(20,27)28)17-21-9-22-24-17;1-3-10(2)24-31(28,29)14-5-4-13(25-7-6-12(19)11(18)8-25)15(16(14)30(20,26)27)17-21-9-22-23-17;1-2-12(26)10-20-32(29,30)14-4-3-13(25-7-5-11(9-18)6-8-25)15(16(14)31(19,27)28)17-21-23-24-22-17;1-2-7-19-30(27,28)13-4-3-12(24-8-5-11(10-17)6-9-24)14(15(13)29(18,25)26)16-20-22-23-21-16/h5-6,15,17,24H,1-4,7-14,22-23H2,(H,25,26,27,28);3-4,11-13,24,27H,2,5-10,20H2,1H3,(H2,21,28,29);3-4,10-12,23,26H,2,5-9,19H2,1H3,(H2,20,27,28);4-5,10-12,24H,3,6-9,19H2,1-2H3,(H2,20,26,27);3-4,11-12,20,26H,2,5-10,18H2,1H3,(H2,19,27,28)(H,21,22,23,24);3-4,11,19H,2,5-10,17H2,1H3,(H2,18,25,26)(H,20,21,22,23).

What are the key properties of N-[[4-[4-(2-aminoethyl)piperidin-1-yl]-2-(aminomethyl)-3-(2H-tetrazol-5-yl)phenyl]methyl]cyclopentanamine;4-(4-amino-3-fluoropiperidin-1-yl)-1-N-butan-2-yl-3-(3H-1,2,4-triazol-5-yl)benzene-1,2-disulfonamide;4-(4-amino-3-fluoropiperidin-1-yl)-1-N-(2-hydroxybutyl)-3-(3H-1,2,4-triazol-5-yl)benzene-1,2-disulfonamide;4-[4-(aminomethyl)-3-fluoropiperidin-1-yl]-1-N-(2-hydroxybutyl)-3-(3H-1,2,4-triazol-5-yl)benzene-1,2-disulfonamide;4-[4-(aminomethyl)piperidin-1-yl]-1-N-(2-hydroxybutyl)-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide;4-[4-(aminomethyl)piperidin-1-yl]-1-N-propyl-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide?

N-[[4-[4-(2-aminoethyl)piperidin-1-yl]-2-(aminomethyl)-3-(2H-tetrazol-5-yl)phenyl]methyl]cyclopentanamine;4-(4-amino-3-fluoropiperidin-1-yl)-1-N-butan-2-yl-3-(3H-1,2,4-triazol-5-yl)benzene-1,2-disulfonamide;4-(4-amino-3-fluoropiperidin-1-yl)-1-N-(2-hydroxybutyl)-3-(3H-1,2,4-triazol-5-yl)benzene-1,2-disulfonamide;4-[4-(aminomethyl)-3-fluoropiperidin-1-yl]-1-N-(2-hydroxybutyl)-3-(3H-1,2,4-triazol-5-yl)benzene-1,2-disulfonamide;4-[4-(aminomethyl)piperidin-1-yl]-1-N-(2-hydroxybutyl)-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide;4-[4-(aminomethyl)piperidin-1-yl]-1-N-propyl-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide has a molecular weight of 2818.47 g/mol, XLogP of -0.40, 49 rotatable bonds, 24 hydrogen bond donors, and 55 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-[4-(2-aminoethyl)piperidin-1-yl]-2-(aminomethyl)-3-(2H-tetrazol-5-yl)phenyl]methyl]cyclopentanamine;4-(4-amino-3-fluoropiperidin-1-yl)-1-N-butan-2-yl-3-(3H-1,2,4-triazol-5-yl)benzene-1,2-disulfonamide;4-(4-amino-3-fluoropiperidin-1-yl)-1-N-(2-hydroxybutyl)-3-(3H-1,2,4-triazol-5-yl)benzene-1,2-disulfonamide;4-[4-(aminomethyl)-3-fluoropiperidin-1-yl]-1-N-(2-hydroxybutyl)-3-(3H-1,2,4-triazol-5-yl)benzene-1,2-disulfonamide;4-[4-(aminomethyl)piperidin-1-yl]-1-N-(2-hydroxybutyl)-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide;4-[4-(aminomethyl)piperidin-1-yl]-1-N-propyl-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide is sourced from PubChem (CID 160980809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).