3-[2-[1-[6-(diaminomethylideneamino)-1H-benzimidazol-2-yl]ethyl]-6-(2-naphthalen-1-ylethylcarbamoyl)benzimidazol-1-yl]propane-1-sulfonic acid

C33H34N8O4S — CID 18537921

IUPAC3-[2-[1-[6-(diaminomethylideneamino)-1H-benzimidazol-2-yl]ethyl]-6-(2-naphthalen-1-ylethylcarbamoyl)benzimidazol-1-yl]propane-1-sulfonic acid
SMILESCC(c1nc2ccc(N=C(N)N)cc2[nH]1)c1nc2ccc(C(=O)NCCc3cccc4ccccc34)cc2n1CCCS(=O)(=O)O
InChIInChI=1S/C33H34N8O4S/c1-20(30-38-26-13-11-24(37-33(34)35)19-28(26)39-30)31-40-27-12-10-23(18-29(27)41(31)16-5-17-46(43,44)45)32(42)36-15-14-22-8-4-7-21-6-2-3-9-25(21)22/h2-4,6-13,18-20H,5,14-17H2,1H3,(H,36,42)(H,38,39)(H4,34,35,37)(H,43,44,45)
InChIKeyZNOPVLQTKOODIX-UHFFFAOYSA-N
MW638.75 g/mol
LogP4.37
Rot. Bonds11

About 3-[2-[1-[6-(diaminomethylideneamino)-1H-benzimidazol-2-yl]ethyl]-6-(2-naphthalen-1-ylethylcarbamoyl)benzimidazol-1-yl]propane-1-sulfonic acid

3-[2-[1-[6-(diaminomethylideneamino)-1H-benzimidazol-2-yl]ethyl]-6-(2-naphthalen-1-ylethylcarbamoyl)benzimidazol-1-yl]propane-1-sulfonic acid (PubChem CID 18537921) has the molecular formula C33H34N8O4S and a molecular weight of 638.75 g/mol. Its IUPAC name is 3-[2-[1-[6-(diaminomethylideneamino)-1H-benzimidazol-2-yl]ethyl]-6-(2-naphthalen-1-ylethylcarbamoyl)benzimidazol-1-yl]propane-1-sulfonic acid.

Molecular Properties

Compound Name3-[2-[1-[6-(diaminomethylideneamino)-1H-benzimidazol-2-yl]ethyl]-6-(2-naphthalen-1-ylethylcarbamoyl)benzimidazol-1-yl]propane-1-sulfonic acid
PubChem CID18537921
Molecular FormulaC33H34N8O4S
Molecular Weight638.75 g/mol
Exact Mass638.24
IUPAC Name3-[2-[1-[6-(diaminomethylideneamino)-1H-benzimidazol-2-yl]ethyl]-6-(2-naphthalen-1-ylethylcarbamoyl)benzimidazol-1-yl]propane-1-sulfonic acid
SMILESCC(c1nc2ccc(N=C(N)N)cc2[nH]1)c1nc2ccc(C(=O)NCCc3cccc4ccccc34)cc2n1CCCS(=O)(=O)O
InChIInChI=1S/C33H34N8O4S/c1-20(30-38-26-13-11-24(37-33(34)35)19-28(26)39-30)31-40-27-12-10-23(18-29(27)41(31)16-5-17-46(43,44)45)32(42)36-15-14-22-8-4-7-21-6-2-3-9-25(21)22/h2-4,6-13,18-20H,5,14-17H2,1H3,(H,36,42)(H,38,39)(H4,34,35,37)(H,43,44,45)
InChIKeyZNOPVLQTKOODIX-UHFFFAOYSA-N
XLogP4.37
TPSA194.37 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500638.75
LogP ≤ 54.37
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[1-[6-(diaminomethylideneamino)-1H-benzimidazol-2-yl]ethyl]-6-(2-naphthalen-1-ylethylcarbamoyl)benzimidazol-1-yl]propane-1-sulfonic acid?
The IUPAC name of 3-[2-[1-[6-(diaminomethylideneamino)-1H-benzimidazol-2-yl]ethyl]-6-(2-naphthalen-1-ylethylcarbamoyl)benzimidazol-1-yl]propane-1-sulfonic acid (CID 18537921) is 3-[2-[1-[6-(diaminomethylideneamino)-1H-benzimidazol-2-yl]ethyl]-6-(2-naphthalen-1-ylethylcarbamoyl)benzimidazol-1-yl]propane-1-sulfonic acid.
What is the SMILES notation for 3-[2-[1-[6-(diaminomethylideneamino)-1H-benzimidazol-2-yl]ethyl]-6-(2-naphthalen-1-ylethylcarbamoyl)benzimidazol-1-yl]propane-1-sulfonic acid?
The canonical SMILES for 3-[2-[1-[6-(diaminomethylideneamino)-1H-benzimidazol-2-yl]ethyl]-6-(2-naphthalen-1-ylethylcarbamoyl)benzimidazol-1-yl]propane-1-sulfonic acid is CC(c1nc2ccc(N=C(N)N)cc2[nH]1)c1nc2ccc(C(=O)NCCc3cccc4ccccc34)cc2n1CCCS(=O)(=O)O.
What is the InChIKey of 3-[2-[1-[6-(diaminomethylideneamino)-1H-benzimidazol-2-yl]ethyl]-6-(2-naphthalen-1-ylethylcarbamoyl)benzimidazol-1-yl]propane-1-sulfonic acid?
The InChIKey is ZNOPVLQTKOODIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34N8O4S/c1-20(30-38-26-13-11-24(37-33(34)35)19-28(26)39-30)31-40-27-12-10-23(18-29(27)41(31)16-5-17-46(43,44)45)32(42)36-15-14-22-8-4-7-21-6-2-3-9-25(21)22/h2-4,6-13,18-20H,5,14-17H2,1H3,(H,36,42)(H,38,39)(H4,34,35,37)(H,43,44,45).
What are the key properties of 3-[2-[1-[6-(diaminomethylideneamino)-1H-benzimidazol-2-yl]ethyl]-6-(2-naphthalen-1-ylethylcarbamoyl)benzimidazol-1-yl]propane-1-sulfonic acid?
3-[2-[1-[6-(diaminomethylideneamino)-1H-benzimidazol-2-yl]ethyl]-6-(2-naphthalen-1-ylethylcarbamoyl)benzimidazol-1-yl]propane-1-sulfonic acid has a molecular weight of 638.75 g/mol, XLogP of 4.37, 11 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[1-[6-(diaminomethylideneamino)-1H-benzimidazol-2-yl]ethyl]-6-(2-naphthalen-1-ylethylcarbamoyl)benzimidazol-1-yl]propane-1-sulfonic acid is sourced from PubChem (CID 18537921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).