4-[2-[5-[[5-amino-3-(2-aminoethyl)-2-ethylnaphthalen-1-yl]sulfonyl-ethylamino]-1-methylbenzimidazol-2-yl]ethyl]benzenecarboximidamide

C33H39N7O2S — CID 70162588

About 4-[2-[5-[[5-amino-3-(2-aminoethyl)-2-ethylnaphthalen-1-yl]sulfonyl-ethylamino]-1-methylbenzimidazol-2-yl]ethyl]benzenecarboximidamide

4-[2-[5-[[5-amino-3-(2-aminoethyl)-2-ethylnaphthalen-1-yl]sulfonyl-ethylamino]-1-methylbenzimidazol-2-yl]ethyl]benzenecarboximidamide (PubChem CID 70162588) has the molecular formula C33H39N7O2S and a molecular weight of 597.79 g/mol. Its IUPAC name is 4-[2-[5-[[5-amino-3-(2-aminoethyl)-2-ethylnaphthalen-1-yl]sulfonyl-ethylamino]-1-methylbenzimidazol-2-yl]ethyl]benzenecarboximidamide.

Molecular Properties

• Compound Name: 4-[2-[5-[[5-amino-3-(2-aminoethyl)-2-ethylnaphthalen-1-yl]sulfonyl-ethylamino]-1-methylbenzimidazol-2-yl]ethyl]benzenecarboximidamide
• PubChem CID: 70162588
• Molecular Formula: C33H39N7O2S
• Molecular Weight: 597.79 g/mol
• Exact Mass: 597.29
• IUPAC Name: 4-[2-[5-[[5-amino-3-(2-aminoethyl)-2-ethylnaphthalen-1-yl]sulfonyl-ethylamino]-1-methylbenzimidazol-2-yl]ethyl]benzenecarboximidamide
• SMILES: [H]/N=C(\N)c1ccc(CCc2nc3cc(N(CC)S(=O)(=O)c4c(CC)c(CCN)cc5c(N)cccc45)ccc3n2C)cc1
• InChI: InChI=1S/C33H39N7O2S/c1-4-25-23(17-18-34)19-27-26(7-6-8-28(27)35)32(25)43(41,42)40(5-2)24-14-15-30-29(20-24)38-31(39(30)3)16-11-21-9-12-22(13-10-21)33(36)37/h6-10,12-15,19-20H,4-5,11,16-18,34-35H2,1-3H3,(H3,36,37)
• InChIKey: CTTPIGHYQDOMOR-UHFFFAOYSA-N
• XLogP: 4.66
• TPSA: 157.11 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	597.79
LogP ≤ 5	4.66
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[2-[5-[[5-amino-3-(2-aminoethyl)-2-ethylnaphthalen-1-yl]sulfonyl-ethylamino]-1-methylbenzimidazol-2-yl]ethyl]benzenecarboximidamide?

The IUPAC name of 4-[2-[5-[[5-amino-3-(2-aminoethyl)-2-ethylnaphthalen-1-yl]sulfonyl-ethylamino]-1-methylbenzimidazol-2-yl]ethyl]benzenecarboximidamide (CID 70162588) is 4-[2-[5-[[5-amino-3-(2-aminoethyl)-2-ethylnaphthalen-1-yl]sulfonyl-ethylamino]-1-methylbenzimidazol-2-yl]ethyl]benzenecarboximidamide.

What is the SMILES notation for 4-[2-[5-[[5-amino-3-(2-aminoethyl)-2-ethylnaphthalen-1-yl]sulfonyl-ethylamino]-1-methylbenzimidazol-2-yl]ethyl]benzenecarboximidamide?

The canonical SMILES for 4-[2-[5-[[5-amino-3-(2-aminoethyl)-2-ethylnaphthalen-1-yl]sulfonyl-ethylamino]-1-methylbenzimidazol-2-yl]ethyl]benzenecarboximidamide is [H]/N=C(\N)c1ccc(CCc2nc3cc(N(CC)S(=O)(=O)c4c(CC)c(CCN)cc5c(N)cccc45)ccc3n2C)cc1.

What is the InChIKey of 4-[2-[5-[[5-amino-3-(2-aminoethyl)-2-ethylnaphthalen-1-yl]sulfonyl-ethylamino]-1-methylbenzimidazol-2-yl]ethyl]benzenecarboximidamide?

The InChIKey is CTTPIGHYQDOMOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39N7O2S/c1-4-25-23(17-18-34)19-27-26(7-6-8-28(27)35)32(25)43(41,42)40(5-2)24-14-15-30-29(20-24)38-31(39(30)3)16-11-21-9-12-22(13-10-21)33(36)37/h6-10,12-15,19-20H,4-5,11,16-18,34-35H2,1-3H3,(H3,36,37).

What are the key properties of 4-[2-[5-[[5-amino-3-(2-aminoethyl)-2-ethylnaphthalen-1-yl]sulfonyl-ethylamino]-1-methylbenzimidazol-2-yl]ethyl]benzenecarboximidamide?

4-[2-[5-[[5-amino-3-(2-aminoethyl)-2-ethylnaphthalen-1-yl]sulfonyl-ethylamino]-1-methylbenzimidazol-2-yl]ethyl]benzenecarboximidamide has a molecular weight of 597.79 g/mol, XLogP of 4.66, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[5-[[5-amino-3-(2-aminoethyl)-2-ethylnaphthalen-1-yl]sulfonyl-ethylamino]-1-methylbenzimidazol-2-yl]ethyl]benzenecarboximidamide is sourced from PubChem (CID 70162588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).