N'-(1,3-benzodioxol-5-yl)pentane-1,5-diamine;N'-(4-bromophenyl)pentane-1,5-diamine;N'-[4-(4,5-dichloroimidazol-1-yl)phenyl]pentane-1,5-diamine;N'-[4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]pentane-1,5-diamine;N'-[4-(3,6-dihydro-2H-pyridin-1-yl)phenyl]pentane-1,5-diamine;N'-[4-(4-piperidin-1-ylphenyl)phenyl]pentane-1,5-diamine;heptakis(propane-2-sulfinate);N'-(4-pyrrol-1-ylphenyl)pentane-1,5-diamine

C131H206BrCl2N20O16S7-7 — CID 161494314

About N'-(1,3-benzodioxol-5-yl)pentane-1,5-diamine;N'-(4-bromophenyl)pentane-1,5-diamine;N'-[4-(4,5-dichloroimidazol-1-yl)phenyl]pentane-1,5-diamine;N'-[4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]pentane-1,5-diamine;N'-[4-(3,6-dihydro-2H-pyridin-1-yl)phenyl]pentane-1,5-diamine;N'-[4-(4-piperidin-1-ylphenyl)phenyl]pentane-1,5-diamine;heptakis(propane-2-sulfinate);N'-(4-pyrrol-1-ylphenyl)pentane-1,5-diamine

N'-(1,3-benzodioxol-5-yl)pentane-1,5-diamine;N'-(4-bromophenyl)pentane-1,5-diamine;N'-[4-(4,5-dichloroimidazol-1-yl)phenyl]pentane-1,5-diamine;N'-[4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]pentane-1,5-diamine;N'-[4-(3,6-dihydro-2H-pyridin-1-yl)phenyl]pentane-1,5-diamine;N'-[4-(4-piperidin-1-ylphenyl)phenyl]pentane-1,5-diamine;heptakis(propane-2-sulfinate);N'-(4-pyrrol-1-ylphenyl)pentane-1,5-diamine (PubChem CID 161494314) has the molecular formula C131H206BrCl2N20O16S7-7 and a molecular weight of 2692.49 g/mol. Its IUPAC name is N'-(1,3-benzodioxol-5-yl)pentane-1,5-diamine;N'-(4-bromophenyl)pentane-1,5-diamine;N'-[4-(4,5-dichloroimidazol-1-yl)phenyl]pentane-1,5-diamine;N'-[4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]pentane-1,5-diamine;N'-[4-(3,6-dihydro-2H-pyridin-1-yl)phenyl]pentane-1,5-diamine;N'-[4-(4-piperidin-1-ylphenyl)phenyl]pentane-1,5-diamine;heptakis(propane-2-sulfinate);N'-(4-pyrrol-1-ylphenyl)pentane-1,5-diamine.

Molecular Properties

• Compound Name: N'-(1,3-benzodioxol-5-yl)pentane-1,5-diamine;N'-(4-bromophenyl)pentane-1,5-diamine;N'-[4-(4,5-dichloroimidazol-1-yl)phenyl]pentane-1,5-diamine;N'-[4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]pentane-1,5-diamine;N'-[4-(3,6-dihydro-2H-pyridin-1-yl)phenyl]pentane-1,5-diamine;N'-[4-(4-piperidin-1-ylphenyl)phenyl]pentane-1,5-diamine;heptakis(propane-2-sulfinate);N'-(4-pyrrol-1-ylphenyl)pentane-1,5-diamine
• PubChem CID: 161494314
• Molecular Formula: C131H206BrCl2N20O16S7-7
• Molecular Weight: 2692.49 g/mol
• Exact Mass: 2688.26
• IUPAC Name: N'-(1,3-benzodioxol-5-yl)pentane-1,5-diamine;N'-(4-bromophenyl)pentane-1,5-diamine;N'-[4-(4,5-dichloroimidazol-1-yl)phenyl]pentane-1,5-diamine;N'-[4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]pentane-1,5-diamine;N'-[4-(3,6-dihydro-2H-pyridin-1-yl)phenyl]pentane-1,5-diamine;N'-[4-(4-piperidin-1-ylphenyl)phenyl]pentane-1,5-diamine;heptakis(propane-2-sulfinate);N'-(4-pyrrol-1-ylphenyl)pentane-1,5-diamine
• SMILES: CC(C)S(=O)[O-].CC(C)S(=O)[O-].CC(C)S(=O)[O-].CC(C)S(=O)[O-].CC(C)S(=O)[O-].CC(C)S(=O)[O-].CC(C)S(=O)[O-].NCCCCCNc1ccc(-c2ccc(N3CCCCC3)cc2)cc1.NCCCCCNc1ccc(-n2cccc2)cc1.NCCCCCNc1ccc(-n2cnc(Cl)c2Cl)cc1.NCCCCCNc1ccc(Br)cc1.NCCCCCNc1ccc(N2CC=CCC2)cc1.NCCCCCNc1ccc(N2CCc3ccccc3C2)cc1.NCCCCCNc1ccc2c(c1)OCO2
• InChI: InChI=1S/C22H31N3.C20H27N3.C16H25N3.C15H21N3.C14H18Cl2N4.C12H18N2O2.C11H17BrN2.7C3H8O2S/c23-15-3-1-4-16-24-21-11-7-19(8-12-21)20-9-13-22(14-10-20)25-17-5-2-6-18-25;21-13-4-1-5-14-22-19-8-10-20(11-9-19)23-15-12-17-6-2-3-7-18(17)16-23;17-11-3-1-4-12-18-15-7-9-16(10-8-15)19-13-5-2-6-14-19;16-10-2-1-3-11-17-14-6-8-15(9-7-14)18-12-4-5-13-18;15-13-14(16)20(10-19-13)12-6-4-11(5-7-12)18-9-3-1-2-8-17;13-6-2-1-3-7-14-10-4-5-11-12(8-10)16-9-15-11;12-10-4-6-11(7-5-10)14-9-3-1-2-8-13;7*1-3(2)6(4)5/h7-14,24H,1-6,15-18,23H2;2-3,6-11,22H,1,4-5,12-16,21H2;2,5,7-10,18H,1,3-4,6,11-14,17H2;4-9,12-13,17H,1-3,10-11,16H2;4-7,10,18H,1-3,8-9,17H2;4-5,8,14H,1-3,6-7,9,13H2;4-7,14H,1-3,8-9,13H2;7*3H,1-2H3,(H,4,5)/p-7
• InChIKey: IPWVBTWIKXJJHS-UHFFFAOYSA-G
• XLogP: 25.27
• TPSA: 598.19 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 36
• Rotatable Bonds: 55
• Heavy Atoms: 177
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2692.49
LogP ≤ 5	25.27
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	36

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N'-(1,3-benzodioxol-5-yl)pentane-1,5-diamine;N'-(4-bromophenyl)pentane-1,5-diamine;N'-[4-(4,5-dichloroimidazol-1-yl)phenyl]pentane-1,5-diamine;N'-[4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]pentane-1,5-diamine;N'-[4-(3,6-dihydro-2H-pyridin-1-yl)phenyl]pentane-1,5-diamine;N'-[4-(4-piperidin-1-ylphenyl)phenyl]pentane-1,5-diamine;heptakis(propane-2-sulfinate);N'-(4-pyrrol-1-ylphenyl)pentane-1,5-diamine?

The IUPAC name of N'-(1,3-benzodioxol-5-yl)pentane-1,5-diamine;N'-(4-bromophenyl)pentane-1,5-diamine;N'-[4-(4,5-dichloroimidazol-1-yl)phenyl]pentane-1,5-diamine;N'-[4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]pentane-1,5-diamine;N'-[4-(3,6-dihydro-2H-pyridin-1-yl)phenyl]pentane-1,5-diamine;N'-[4-(4-piperidin-1-ylphenyl)phenyl]pentane-1,5-diamine;heptakis(propane-2-sulfinate);N'-(4-pyrrol-1-ylphenyl)pentane-1,5-diamine (CID 161494314) is N'-(1,3-benzodioxol-5-yl)pentane-1,5-diamine;N'-(4-bromophenyl)pentane-1,5-diamine;N'-[4-(4,5-dichloroimidazol-1-yl)phenyl]pentane-1,5-diamine;N'-[4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]pentane-1,5-diamine;N'-[4-(3,6-dihydro-2H-pyridin-1-yl)phenyl]pentane-1,5-diamine;N'-[4-(4-piperidin-1-ylphenyl)phenyl]pentane-1,5-diamine;heptakis(propane-2-sulfinate);N'-(4-pyrrol-1-ylphenyl)pentane-1,5-diamine.

What is the SMILES notation for N'-(1,3-benzodioxol-5-yl)pentane-1,5-diamine;N'-(4-bromophenyl)pentane-1,5-diamine;N'-[4-(4,5-dichloroimidazol-1-yl)phenyl]pentane-1,5-diamine;N'-[4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]pentane-1,5-diamine;N'-[4-(3,6-dihydro-2H-pyridin-1-yl)phenyl]pentane-1,5-diamine;N'-[4-(4-piperidin-1-ylphenyl)phenyl]pentane-1,5-diamine;heptakis(propane-2-sulfinate);N'-(4-pyrrol-1-ylphenyl)pentane-1,5-diamine?

The canonical SMILES for N'-(1,3-benzodioxol-5-yl)pentane-1,5-diamine;N'-(4-bromophenyl)pentane-1,5-diamine;N'-[4-(4,5-dichloroimidazol-1-yl)phenyl]pentane-1,5-diamine;N'-[4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]pentane-1,5-diamine;N'-[4-(3,6-dihydro-2H-pyridin-1-yl)phenyl]pentane-1,5-diamine;N'-[4-(4-piperidin-1-ylphenyl)phenyl]pentane-1,5-diamine;heptakis(propane-2-sulfinate);N'-(4-pyrrol-1-ylphenyl)pentane-1,5-diamine is CC(C)S(=O)[O-].CC(C)S(=O)[O-].CC(C)S(=O)[O-].CC(C)S(=O)[O-].CC(C)S(=O)[O-].CC(C)S(=O)[O-].CC(C)S(=O)[O-].NCCCCCNc1ccc(-c2ccc(N3CCCCC3)cc2)cc1.NCCCCCNc1ccc(-n2cccc2)cc1.NCCCCCNc1ccc(-n2cnc(Cl)c2Cl)cc1.NCCCCCNc1ccc(Br)cc1.NCCCCCNc1ccc(N2CC=CCC2)cc1.NCCCCCNc1ccc(N2CCc3ccccc3C2)cc1.NCCCCCNc1ccc2c(c1)OCO2.

What is the InChIKey of N'-(1,3-benzodioxol-5-yl)pentane-1,5-diamine;N'-(4-bromophenyl)pentane-1,5-diamine;N'-[4-(4,5-dichloroimidazol-1-yl)phenyl]pentane-1,5-diamine;N'-[4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]pentane-1,5-diamine;N'-[4-(3,6-dihydro-2H-pyridin-1-yl)phenyl]pentane-1,5-diamine;N'-[4-(4-piperidin-1-ylphenyl)phenyl]pentane-1,5-diamine;heptakis(propane-2-sulfinate);N'-(4-pyrrol-1-ylphenyl)pentane-1,5-diamine?

The InChIKey is IPWVBTWIKXJJHS-UHFFFAOYSA-G. The full InChI is InChI=1S/C22H31N3.C20H27N3.C16H25N3.C15H21N3.C14H18Cl2N4.C12H18N2O2.C11H17BrN2.7C3H8O2S/c23-15-3-1-4-16-24-21-11-7-19(8-12-21)20-9-13-22(14-10-20)25-17-5-2-6-18-25;21-13-4-1-5-14-22-19-8-10-20(11-9-19)23-15-12-17-6-2-3-7-18(17)16-23;17-11-3-1-4-12-18-15-7-9-16(10-8-15)19-13-5-2-6-14-19;16-10-2-1-3-11-17-14-6-8-15(9-7-14)18-12-4-5-13-18;15-13-14(16)20(10-19-13)12-6-4-11(5-7-12)18-9-3-1-2-8-17;13-6-2-1-3-7-14-10-4-5-11-12(8-10)16-9-15-11;12-10-4-6-11(7-5-10)14-9-3-1-2-8-13;7*1-3(2)6(4)5/h7-14,24H,1-6,15-18,23H2;2-3,6-11,22H,1,4-5,12-16,21H2;2,5,7-10,18H,1,3-4,6,11-14,17H2;4-9,12-13,17H,1-3,10-11,16H2;4-7,10,18H,1-3,8-9,17H2;4-5,8,14H,1-3,6-7,9,13H2;4-7,14H,1-3,8-9,13H2;7*3H,1-2H3,(H,4,5)/p-7.

What are the key properties of N'-(1,3-benzodioxol-5-yl)pentane-1,5-diamine;N'-(4-bromophenyl)pentane-1,5-diamine;N'-[4-(4,5-dichloroimidazol-1-yl)phenyl]pentane-1,5-diamine;N'-[4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]pentane-1,5-diamine;N'-[4-(3,6-dihydro-2H-pyridin-1-yl)phenyl]pentane-1,5-diamine;N'-[4-(4-piperidin-1-ylphenyl)phenyl]pentane-1,5-diamine;heptakis(propane-2-sulfinate);N'-(4-pyrrol-1-ylphenyl)pentane-1,5-diamine?

N'-(1,3-benzodioxol-5-yl)pentane-1,5-diamine;N'-(4-bromophenyl)pentane-1,5-diamine;N'-[4-(4,5-dichloroimidazol-1-yl)phenyl]pentane-1,5-diamine;N'-[4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]pentane-1,5-diamine;N'-[4-(3,6-dihydro-2H-pyridin-1-yl)phenyl]pentane-1,5-diamine;N'-[4-(4-piperidin-1-ylphenyl)phenyl]pentane-1,5-diamine;heptakis(propane-2-sulfinate);N'-(4-pyrrol-1-ylphenyl)pentane-1,5-diamine has a molecular weight of 2692.49 g/mol, XLogP of 25.27, 55 rotatable bonds, 14 hydrogen bond donors, and 36 hydrogen bond acceptors.

Where does this data come from?

All data for N'-(1,3-benzodioxol-5-yl)pentane-1,5-diamine;N'-(4-bromophenyl)pentane-1,5-diamine;N'-[4-(4,5-dichloroimidazol-1-yl)phenyl]pentane-1,5-diamine;N'-[4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]pentane-1,5-diamine;N'-[4-(3,6-dihydro-2H-pyridin-1-yl)phenyl]pentane-1,5-diamine;N'-[4-(4-piperidin-1-ylphenyl)phenyl]pentane-1,5-diamine;heptakis(propane-2-sulfinate);N'-(4-pyrrol-1-ylphenyl)pentane-1,5-diamine is sourced from PubChem (CID 161494314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).