4-aminobenzenecarboximidamide;6-bromo-3-chloroisoquinoline;bis(4-[[6-bromo-3-[4-(dimethylamino)butyl]isoquinolin-4-yl]diazenyl]benzenecarboximidamide);4-(6-bromoisoquinolin-3-yl)-N,N-dimethylbutan-1-amine;N',N'-dimethylpropane-1,3-diamine

C80H97Br4ClN20 — CID 162249552

About 4-aminobenzenecarboximidamide;6-bromo-3-chloroisoquinoline;bis(4-[[6-bromo-3-[4-(dimethylamino)butyl]isoquinolin-4-yl]diazenyl]benzenecarboximidamide);4-(6-bromoisoquinolin-3-yl)-N,N-dimethylbutan-1-amine;N',N'-dimethylpropane-1,3-diamine

4-aminobenzenecarboximidamide;6-bromo-3-chloroisoquinoline;bis(4-[[6-bromo-3-[4-(dimethylamino)butyl]isoquinolin-4-yl]diazenyl]benzenecarboximidamide);4-(6-bromoisoquinolin-3-yl)-N,N-dimethylbutan-1-amine;N',N'-dimethylpropane-1,3-diamine (PubChem CID 162249552) has the molecular formula C80H97Br4ClN20 and a molecular weight of 1693.86 g/mol. Its IUPAC name is 4-aminobenzenecarboximidamide;6-bromo-3-chloroisoquinoline;bis(4-[[6-bromo-3-[4-(dimethylamino)butyl]isoquinolin-4-yl]diazenyl]benzenecarboximidamide);4-(6-bromoisoquinolin-3-yl)-N,N-dimethylbutan-1-amine;N',N'-dimethylpropane-1,3-diamine.

Molecular Properties

• Compound Name: 4-aminobenzenecarboximidamide;6-bromo-3-chloroisoquinoline;bis(4-[[6-bromo-3-[4-(dimethylamino)butyl]isoquinolin-4-yl]diazenyl]benzenecarboximidamide);4-(6-bromoisoquinolin-3-yl)-N,N-dimethylbutan-1-amine;N',N'-dimethylpropane-1,3-diamine
• PubChem CID: 162249552
• Molecular Formula: C80H97Br4ClN20
• Molecular Weight: 1693.86 g/mol
• Exact Mass: 1688.46
• IUPAC Name: 4-aminobenzenecarboximidamide;6-bromo-3-chloroisoquinoline;bis(4-[[6-bromo-3-[4-(dimethylamino)butyl]isoquinolin-4-yl]diazenyl]benzenecarboximidamide);4-(6-bromoisoquinolin-3-yl)-N,N-dimethylbutan-1-amine;N',N'-dimethylpropane-1,3-diamine
• SMILES: CN(C)CCCCc1cc2cc(Br)ccc2cn1.CN(C)CCCN.Clc1cc2cc(Br)ccc2cn1.[H]/N=C(\N)c1ccc(/N=N/c2c(CCCCN(C)C)ncc3ccc(Br)cc23)cc1.[H]/N=C(\N)c1ccc(/N=N/c2c(CCCCN(C)C)ncc3ccc(Br)cc23)cc1.[H]/N=C(\N)c1ccc(N)cc1
• InChI: InChI=1S/2C22H25BrN6.C15H19BrN2.C9H5BrClN.C7H9N3.C5H14N2/c2*1-29(2)12-4-3-5-20-21(19-13-17(23)9-6-16(19)14-26-20)28-27-18-10-7-15(8-11-18)22(24)25;1-18(2)8-4-3-5-15-10-13-9-14(16)7-6-12(13)11-17-15;10-8-2-1-6-5-12-9(11)4-7(6)3-8;8-6-3-1-5(2-4-6)7(9)10;1-7(2)5-3-4-6/h2*6-11,13-14H,3-5,12H2,1-2H3,(H3,24,25);6-7,9-11H,3-5,8H2,1-2H3;1-5H;1-4H,8H2,(H3,9,10);3-6H2,1-2H3/b2*28-27+
• InChIKey: ZXUNHEITDOHRNK-ARWBVVRKSA-N
• XLogP: 19.14
• TPSA: 315.61 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 17
• Rotatable Bonds: 25
• Heavy Atoms: 105
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1693.86
LogP ≤ 5	19.14
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-aminobenzenecarboximidamide;6-bromo-3-chloroisoquinoline;bis(4-[[6-bromo-3-[4-(dimethylamino)butyl]isoquinolin-4-yl]diazenyl]benzenecarboximidamide);4-(6-bromoisoquinolin-3-yl)-N,N-dimethylbutan-1-amine;N',N'-dimethylpropane-1,3-diamine?

The IUPAC name of 4-aminobenzenecarboximidamide;6-bromo-3-chloroisoquinoline;bis(4-[[6-bromo-3-[4-(dimethylamino)butyl]isoquinolin-4-yl]diazenyl]benzenecarboximidamide);4-(6-bromoisoquinolin-3-yl)-N,N-dimethylbutan-1-amine;N',N'-dimethylpropane-1,3-diamine (CID 162249552) is 4-aminobenzenecarboximidamide;6-bromo-3-chloroisoquinoline;bis(4-[[6-bromo-3-[4-(dimethylamino)butyl]isoquinolin-4-yl]diazenyl]benzenecarboximidamide);4-(6-bromoisoquinolin-3-yl)-N,N-dimethylbutan-1-amine;N',N'-dimethylpropane-1,3-diamine.

What is the SMILES notation for 4-aminobenzenecarboximidamide;6-bromo-3-chloroisoquinoline;bis(4-[[6-bromo-3-[4-(dimethylamino)butyl]isoquinolin-4-yl]diazenyl]benzenecarboximidamide);4-(6-bromoisoquinolin-3-yl)-N,N-dimethylbutan-1-amine;N',N'-dimethylpropane-1,3-diamine?

The canonical SMILES for 4-aminobenzenecarboximidamide;6-bromo-3-chloroisoquinoline;bis(4-[[6-bromo-3-[4-(dimethylamino)butyl]isoquinolin-4-yl]diazenyl]benzenecarboximidamide);4-(6-bromoisoquinolin-3-yl)-N,N-dimethylbutan-1-amine;N',N'-dimethylpropane-1,3-diamine is CN(C)CCCCc1cc2cc(Br)ccc2cn1.CN(C)CCCN.Clc1cc2cc(Br)ccc2cn1.[H]/N=C(\N)c1ccc(/N=N/c2c(CCCCN(C)C)ncc3ccc(Br)cc23)cc1.[H]/N=C(\N)c1ccc(/N=N/c2c(CCCCN(C)C)ncc3ccc(Br)cc23)cc1.[H]/N=C(\N)c1ccc(N)cc1.

What is the InChIKey of 4-aminobenzenecarboximidamide;6-bromo-3-chloroisoquinoline;bis(4-[[6-bromo-3-[4-(dimethylamino)butyl]isoquinolin-4-yl]diazenyl]benzenecarboximidamide);4-(6-bromoisoquinolin-3-yl)-N,N-dimethylbutan-1-amine;N',N'-dimethylpropane-1,3-diamine?

The InChIKey is ZXUNHEITDOHRNK-ARWBVVRKSA-N. The full InChI is InChI=1S/2C22H25BrN6.C15H19BrN2.C9H5BrClN.C7H9N3.C5H14N2/c2*1-29(2)12-4-3-5-20-21(19-13-17(23)9-6-16(19)14-26-20)28-27-18-10-7-15(8-11-18)22(24)25;1-18(2)8-4-3-5-15-10-13-9-14(16)7-6-12(13)11-17-15;10-8-2-1-6-5-12-9(11)4-7(6)3-8;8-6-3-1-5(2-4-6)7(9)10;1-7(2)5-3-4-6/h2*6-11,13-14H,3-5,12H2,1-2H3,(H3,24,25);6-7,9-11H,3-5,8H2,1-2H3;1-5H;1-4H,8H2,(H3,9,10);3-6H2,1-2H3/b2*28-27+;;;;.

What are the key properties of 4-aminobenzenecarboximidamide;6-bromo-3-chloroisoquinoline;bis(4-[[6-bromo-3-[4-(dimethylamino)butyl]isoquinolin-4-yl]diazenyl]benzenecarboximidamide);4-(6-bromoisoquinolin-3-yl)-N,N-dimethylbutan-1-amine;N',N'-dimethylpropane-1,3-diamine?

4-aminobenzenecarboximidamide;6-bromo-3-chloroisoquinoline;bis(4-[[6-bromo-3-[4-(dimethylamino)butyl]isoquinolin-4-yl]diazenyl]benzenecarboximidamide);4-(6-bromoisoquinolin-3-yl)-N,N-dimethylbutan-1-amine;N',N'-dimethylpropane-1,3-diamine has a molecular weight of 1693.86 g/mol, XLogP of 19.14, 25 rotatable bonds, 8 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 4-aminobenzenecarboximidamide;6-bromo-3-chloroisoquinoline;bis(4-[[6-bromo-3-[4-(dimethylamino)butyl]isoquinolin-4-yl]diazenyl]benzenecarboximidamide);4-(6-bromoisoquinolin-3-yl)-N,N-dimethylbutan-1-amine;N',N'-dimethylpropane-1,3-diamine is sourced from PubChem (CID 162249552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).