2-[4-(1H-benzimidazol-3-ium-2-yl)butyl]-1H-benzimidazol-3-ium;bis(2-carboxybenzoate);dihydrate

C34H34N4O10 — CID 139207426

IUPAC2-[4-(1H-benzimidazol-3-ium-2-yl)butyl]-1H-benzimidazol-3-ium;bis(2-carboxybenzoate);dihydrate
SMILESO.O.O=C([O-])c1ccccc1C(=O)O.O=C([O-])c1ccccc1C(=O)O.c1ccc2[nH+]c(CCCCc3[nH]c4ccccc4[nH+]3)[nH]c2c1
InChIInChI=1S/C18H18N4.2C8H6O4.2H2O/c1-2-8-14-13(7-1)19-17(20-14)11-5-6-12-18-21-15-9-3-4-10-16(15)22-18;2*9-7(10)5-3-1-2-4-6(5)8(11)12;;/h1-4,7-10H,5-6,11-12H2,(H,19,20)(H,21,22);2*1-4H,(H,9,10)(H,11,12);2*1H2
InChIKeyXHFSJFSZIKCSFW-UHFFFAOYSA-N
MW658.66 g/mol
LogP0.69
Rot. Bonds9

About 2-[4-(1H-benzimidazol-3-ium-2-yl)butyl]-1H-benzimidazol-3-ium;bis(2-carboxybenzoate);dihydrate

2-[4-(1H-benzimidazol-3-ium-2-yl)butyl]-1H-benzimidazol-3-ium;bis(2-carboxybenzoate);dihydrate (PubChem CID 139207426) has the molecular formula C34H34N4O10 and a molecular weight of 658.66 g/mol. Its IUPAC name is 2-[4-(1H-benzimidazol-3-ium-2-yl)butyl]-1H-benzimidazol-3-ium;bis(2-carboxybenzoate);dihydrate.

Molecular Properties

Compound Name2-[4-(1H-benzimidazol-3-ium-2-yl)butyl]-1H-benzimidazol-3-ium;bis(2-carboxybenzoate);dihydrate
PubChem CID139207426
Molecular FormulaC34H34N4O10
Molecular Weight658.66 g/mol
Exact Mass658.23
IUPAC Name2-[4-(1H-benzimidazol-3-ium-2-yl)butyl]-1H-benzimidazol-3-ium;bis(2-carboxybenzoate);dihydrate
SMILESO.O.O=C([O-])c1ccccc1C(=O)O.O=C([O-])c1ccccc1C(=O)O.c1ccc2[nH+]c(CCCCc3[nH]c4ccccc4[nH+]3)[nH]c2c1
InChIInChI=1S/C18H18N4.2C8H6O4.2H2O/c1-2-8-14-13(7-1)19-17(20-14)11-5-6-12-18-21-15-9-3-4-10-16(15)22-18;2*9-7(10)5-3-1-2-4-6(5)8(11)12;;/h1-4,7-10H,5-6,11-12H2,(H,19,20)(H,21,22);2*1-4H,(H,9,10)(H,11,12);2*1H2
InChIKeyXHFSJFSZIKCSFW-UHFFFAOYSA-N
XLogP0.69
TPSA277.72 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500658.66
LogP ≤ 50.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(1H-benzimidazol-3-ium-2-yl)butyl]-1H-benzimidazol-3-ium;bis(2-carboxybenzoate);dihydrate?
The IUPAC name of 2-[4-(1H-benzimidazol-3-ium-2-yl)butyl]-1H-benzimidazol-3-ium;bis(2-carboxybenzoate);dihydrate (CID 139207426) is 2-[4-(1H-benzimidazol-3-ium-2-yl)butyl]-1H-benzimidazol-3-ium;bis(2-carboxybenzoate);dihydrate.
What is the SMILES notation for 2-[4-(1H-benzimidazol-3-ium-2-yl)butyl]-1H-benzimidazol-3-ium;bis(2-carboxybenzoate);dihydrate?
The canonical SMILES for 2-[4-(1H-benzimidazol-3-ium-2-yl)butyl]-1H-benzimidazol-3-ium;bis(2-carboxybenzoate);dihydrate is O.O.O=C([O-])c1ccccc1C(=O)O.O=C([O-])c1ccccc1C(=O)O.c1ccc2[nH+]c(CCCCc3[nH]c4ccccc4[nH+]3)[nH]c2c1.
What is the InChIKey of 2-[4-(1H-benzimidazol-3-ium-2-yl)butyl]-1H-benzimidazol-3-ium;bis(2-carboxybenzoate);dihydrate?
The InChIKey is XHFSJFSZIKCSFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4.2C8H6O4.2H2O/c1-2-8-14-13(7-1)19-17(20-14)11-5-6-12-18-21-15-9-3-4-10-16(15)22-18;2*9-7(10)5-3-1-2-4-6(5)8(11)12;;/h1-4,7-10H,5-6,11-12H2,(H,19,20)(H,21,22);2*1-4H,(H,9,10)(H,11,12);2*1H2.
What are the key properties of 2-[4-(1H-benzimidazol-3-ium-2-yl)butyl]-1H-benzimidazol-3-ium;bis(2-carboxybenzoate);dihydrate?
2-[4-(1H-benzimidazol-3-ium-2-yl)butyl]-1H-benzimidazol-3-ium;bis(2-carboxybenzoate);dihydrate has a molecular weight of 658.66 g/mol, XLogP of 0.69, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1H-benzimidazol-3-ium-2-yl)butyl]-1H-benzimidazol-3-ium;bis(2-carboxybenzoate);dihydrate is sourced from PubChem (CID 139207426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).