2-[[4-(1H-benzimidazol-2-ylmethyl)-1,4,7-triazonan-1-yl]methyl]-1H-benzimidazole

C22H27N7 — CID 11372706

IUPAC2-[[4-(1H-benzimidazol-2-ylmethyl)-1,4,7-triazonan-1-yl]methyl]-1H-benzimidazole
SMILESc1ccc2[nH]c(CN3CCNCCN(Cc4nc5ccccc5[nH]4)CC3)nc2c1
InChIInChI=1S/C22H27N7/c1-2-6-18-17(5-1)24-21(25-18)15-28-11-9-23-10-12-29(14-13-28)16-22-26-19-7-3-4-8-20(19)27-22/h1-8,23H,9-16H2,(H,24,25)(H,26,27)
InChIKeyDKBVDTXZASJGTI-UHFFFAOYSA-N
MW389.51 g/mol
LogP2.35
Rot. Bonds4

About 2-[[4-(1H-benzimidazol-2-ylmethyl)-1,4,7-triazonan-1-yl]methyl]-1H-benzimidazole

2-[[4-(1H-benzimidazol-2-ylmethyl)-1,4,7-triazonan-1-yl]methyl]-1H-benzimidazole (PubChem CID 11372706) has the molecular formula C22H27N7 and a molecular weight of 389.51 g/mol. Its IUPAC name is 2-[[4-(1H-benzimidazol-2-ylmethyl)-1,4,7-triazonan-1-yl]methyl]-1H-benzimidazole.

Molecular Properties

Compound Name2-[[4-(1H-benzimidazol-2-ylmethyl)-1,4,7-triazonan-1-yl]methyl]-1H-benzimidazole
PubChem CID11372706
Molecular FormulaC22H27N7
Molecular Weight389.51 g/mol
Exact Mass389.23
IUPAC Name2-[[4-(1H-benzimidazol-2-ylmethyl)-1,4,7-triazonan-1-yl]methyl]-1H-benzimidazole
SMILESc1ccc2[nH]c(CN3CCNCCN(Cc4nc5ccccc5[nH]4)CC3)nc2c1
InChIInChI=1S/C22H27N7/c1-2-6-18-17(5-1)24-21(25-18)15-28-11-9-23-10-12-29(14-13-28)16-22-26-19-7-3-4-8-20(19)27-22/h1-8,23H,9-16H2,(H,24,25)(H,26,27)
InChIKeyDKBVDTXZASJGTI-UHFFFAOYSA-N
XLogP2.35
TPSA75.87 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.51
LogP ≤ 52.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(1H-benzimidazol-2-ylmethyl)-1,4,7-triazonan-1-yl]methyl]-1H-benzimidazole?
The IUPAC name of 2-[[4-(1H-benzimidazol-2-ylmethyl)-1,4,7-triazonan-1-yl]methyl]-1H-benzimidazole (CID 11372706) is 2-[[4-(1H-benzimidazol-2-ylmethyl)-1,4,7-triazonan-1-yl]methyl]-1H-benzimidazole.
What is the SMILES notation for 2-[[4-(1H-benzimidazol-2-ylmethyl)-1,4,7-triazonan-1-yl]methyl]-1H-benzimidazole?
The canonical SMILES for 2-[[4-(1H-benzimidazol-2-ylmethyl)-1,4,7-triazonan-1-yl]methyl]-1H-benzimidazole is c1ccc2[nH]c(CN3CCNCCN(Cc4nc5ccccc5[nH]4)CC3)nc2c1.
What is the InChIKey of 2-[[4-(1H-benzimidazol-2-ylmethyl)-1,4,7-triazonan-1-yl]methyl]-1H-benzimidazole?
The InChIKey is DKBVDTXZASJGTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N7/c1-2-6-18-17(5-1)24-21(25-18)15-28-11-9-23-10-12-29(14-13-28)16-22-26-19-7-3-4-8-20(19)27-22/h1-8,23H,9-16H2,(H,24,25)(H,26,27).
What are the key properties of 2-[[4-(1H-benzimidazol-2-ylmethyl)-1,4,7-triazonan-1-yl]methyl]-1H-benzimidazole?
2-[[4-(1H-benzimidazol-2-ylmethyl)-1,4,7-triazonan-1-yl]methyl]-1H-benzimidazole has a molecular weight of 389.51 g/mol, XLogP of 2.35, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(1H-benzimidazol-2-ylmethyl)-1,4,7-triazonan-1-yl]methyl]-1H-benzimidazole is sourced from PubChem (CID 11372706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).