N,N-bis(1H-benzimidazol-2-ylmethyl)-1-[3-[[bis(1H-benzimidazol-2-ylmethyl)amino]methyl]phenyl]methanamine

C40H36N10 — CID 18767358

IUPACN,N-bis(1H-benzimidazol-2-ylmethyl)-1-[3-[[bis(1H-benzimidazol-2-ylmethyl)amino]methyl]phenyl]methanamine
SMILESc1cc(CN(Cc2nc3ccccc3[nH]2)Cc2nc3ccccc3[nH]2)cc(CN(Cc2nc3ccccc3[nH]2)Cc2nc3ccccc3[nH]2)c1
InChIInChI=1S/C40H36N10/c1-2-13-30-29(12-1)41-37(42-30)23-49(24-38-43-31-14-3-4-15-32(31)44-38)21-27-10-9-11-28(20-27)22-50(25-39-45-33-16-5-6-17-34(33)46-39)26-40-47-35-18-7-8-19-36(35)48-40/h1-20H,21-26H2,(H,41,42)(H,43,44)(H,45,46)(H,47,48)
InChIKeyNGAUUKBVJVBNGX-UHFFFAOYSA-N
MW656.80 g/mol
LogP7.60
Rot. Bonds12

About N,N-bis(1H-benzimidazol-2-ylmethyl)-1-[3-[[bis(1H-benzimidazol-2-ylmethyl)amino]methyl]phenyl]methanamine

N,N-bis(1H-benzimidazol-2-ylmethyl)-1-[3-[[bis(1H-benzimidazol-2-ylmethyl)amino]methyl]phenyl]methanamine (PubChem CID 18767358) has the molecular formula C40H36N10 and a molecular weight of 656.80 g/mol. Its IUPAC name is N,N-bis(1H-benzimidazol-2-ylmethyl)-1-[3-[[bis(1H-benzimidazol-2-ylmethyl)amino]methyl]phenyl]methanamine.

Molecular Properties

Compound NameN,N-bis(1H-benzimidazol-2-ylmethyl)-1-[3-[[bis(1H-benzimidazol-2-ylmethyl)amino]methyl]phenyl]methanamine
PubChem CID18767358
Molecular FormulaC40H36N10
Molecular Weight656.80 g/mol
Exact Mass656.31
IUPAC NameN,N-bis(1H-benzimidazol-2-ylmethyl)-1-[3-[[bis(1H-benzimidazol-2-ylmethyl)amino]methyl]phenyl]methanamine
SMILESc1cc(CN(Cc2nc3ccccc3[nH]2)Cc2nc3ccccc3[nH]2)cc(CN(Cc2nc3ccccc3[nH]2)Cc2nc3ccccc3[nH]2)c1
InChIInChI=1S/C40H36N10/c1-2-13-30-29(12-1)41-37(42-30)23-49(24-38-43-31-14-3-4-15-32(31)44-38)21-27-10-9-11-28(20-27)22-50(25-39-45-33-16-5-6-17-34(33)46-39)26-40-47-35-18-7-8-19-36(35)48-40/h1-20H,21-26H2,(H,41,42)(H,43,44)(H,45,46)(H,47,48)
InChIKeyNGAUUKBVJVBNGX-UHFFFAOYSA-N
XLogP7.60
TPSA121.20 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.80
LogP ≤ 57.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N,N-bis(1H-benzimidazol-2-ylmethyl)-1-[3-[[bis(1H-benzimidazol-2-ylmethyl)amino]methyl]phenyl]methanamine?
The IUPAC name of N,N-bis(1H-benzimidazol-2-ylmethyl)-1-[3-[[bis(1H-benzimidazol-2-ylmethyl)amino]methyl]phenyl]methanamine (CID 18767358) is N,N-bis(1H-benzimidazol-2-ylmethyl)-1-[3-[[bis(1H-benzimidazol-2-ylmethyl)amino]methyl]phenyl]methanamine.
What is the SMILES notation for N,N-bis(1H-benzimidazol-2-ylmethyl)-1-[3-[[bis(1H-benzimidazol-2-ylmethyl)amino]methyl]phenyl]methanamine?
The canonical SMILES for N,N-bis(1H-benzimidazol-2-ylmethyl)-1-[3-[[bis(1H-benzimidazol-2-ylmethyl)amino]methyl]phenyl]methanamine is c1cc(CN(Cc2nc3ccccc3[nH]2)Cc2nc3ccccc3[nH]2)cc(CN(Cc2nc3ccccc3[nH]2)Cc2nc3ccccc3[nH]2)c1.
What is the InChIKey of N,N-bis(1H-benzimidazol-2-ylmethyl)-1-[3-[[bis(1H-benzimidazol-2-ylmethyl)amino]methyl]phenyl]methanamine?
The InChIKey is NGAUUKBVJVBNGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H36N10/c1-2-13-30-29(12-1)41-37(42-30)23-49(24-38-43-31-14-3-4-15-32(31)44-38)21-27-10-9-11-28(20-27)22-50(25-39-45-33-16-5-6-17-34(33)46-39)26-40-47-35-18-7-8-19-36(35)48-40/h1-20H,21-26H2,(H,41,42)(H,43,44)(H,45,46)(H,47,48).
What are the key properties of N,N-bis(1H-benzimidazol-2-ylmethyl)-1-[3-[[bis(1H-benzimidazol-2-ylmethyl)amino]methyl]phenyl]methanamine?
N,N-bis(1H-benzimidazol-2-ylmethyl)-1-[3-[[bis(1H-benzimidazol-2-ylmethyl)amino]methyl]phenyl]methanamine has a molecular weight of 656.80 g/mol, XLogP of 7.60, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-bis(1H-benzimidazol-2-ylmethyl)-1-[3-[[bis(1H-benzimidazol-2-ylmethyl)amino]methyl]phenyl]methanamine is sourced from PubChem (CID 18767358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).