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

C42H40N10 — CID 172879399

IUPACN,N-bis(1H-benzimidazol-2-ylmethyl)-2-[3-[2-[bis(1H-benzimidazol-2-ylmethyl)amino]ethyl]phenyl]ethanamine
SMILESc1cc(CCN(Cc2nc3ccccc3[nH]2)Cc2nc3ccccc3[nH]2)cc(CCN(Cc2nc3ccccc3[nH]2)Cc2nc3ccccc3[nH]2)c1
InChIInChI=1S/C42H40N10/c1-2-13-32-31(12-1)43-39(44-32)25-51(26-40-45-33-14-3-4-15-34(33)46-40)22-20-29-10-9-11-30(24-29)21-23-52(27-41-47-35-16-5-6-17-36(35)48-41)28-42-49-37-18-7-8-19-38(37)50-42/h1-19,24H,20-23,25-28H2,(H,43,44)(H,45,46)(H,47,48)(H,49,50)
InChIKeyMBKVKSOIAFEREV-UHFFFAOYSA-N
MW684.85 g/mol
LogP7.68
Rot. Bonds14

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

N,N-bis(1H-benzimidazol-2-ylmethyl)-2-[3-[2-[bis(1H-benzimidazol-2-ylmethyl)amino]ethyl]phenyl]ethanamine (PubChem CID 172879399) has the molecular formula C42H40N10 and a molecular weight of 684.85 g/mol. Its IUPAC name is N,N-bis(1H-benzimidazol-2-ylmethyl)-2-[3-[2-[bis(1H-benzimidazol-2-ylmethyl)amino]ethyl]phenyl]ethanamine.

Molecular Properties

Compound NameN,N-bis(1H-benzimidazol-2-ylmethyl)-2-[3-[2-[bis(1H-benzimidazol-2-ylmethyl)amino]ethyl]phenyl]ethanamine
PubChem CID172879399
Molecular FormulaC42H40N10
Molecular Weight684.85 g/mol
Exact Mass684.34
IUPAC NameN,N-bis(1H-benzimidazol-2-ylmethyl)-2-[3-[2-[bis(1H-benzimidazol-2-ylmethyl)amino]ethyl]phenyl]ethanamine
SMILESc1cc(CCN(Cc2nc3ccccc3[nH]2)Cc2nc3ccccc3[nH]2)cc(CCN(Cc2nc3ccccc3[nH]2)Cc2nc3ccccc3[nH]2)c1
InChIInChI=1S/C42H40N10/c1-2-13-32-31(12-1)43-39(44-32)25-51(26-40-45-33-14-3-4-15-34(33)46-40)22-20-29-10-9-11-30(24-29)21-23-52(27-41-47-35-16-5-6-17-36(35)48-41)28-42-49-37-18-7-8-19-38(37)50-42/h1-19,24H,20-23,25-28H2,(H,43,44)(H,45,46)(H,47,48)(H,49,50)
InChIKeyMBKVKSOIAFEREV-UHFFFAOYSA-N
XLogP7.68
TPSA121.20 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500684.85
LogP ≤ 57.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

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CID 91865506
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CID 21107923
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N,N-bis(1H-benzimidazol-2-ylmethyl)-2-(2,4-dimethylphenyl)sulfanylethanamine
CID 102525960
N-(1H-benzimidazol-2-ylmethyl)-N-benzyl-1-(3H-indol-2-yl)methanamine
CID 59163630
3-[1H-benzimidazol-2-ylmethyl(benzyl)amino]-2-methylpropan-1-ol
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N,N-bis(1H-benzimidazol-2-ylmethyl)-1-(3H-indol-2-yl)methanamine
CID 161048424

Frequently Asked Questions

What is the IUPAC name of N,N-bis(1H-benzimidazol-2-ylmethyl)-2-[3-[2-[bis(1H-benzimidazol-2-ylmethyl)amino]ethyl]phenyl]ethanamine?
The IUPAC name of N,N-bis(1H-benzimidazol-2-ylmethyl)-2-[3-[2-[bis(1H-benzimidazol-2-ylmethyl)amino]ethyl]phenyl]ethanamine (CID 172879399) is N,N-bis(1H-benzimidazol-2-ylmethyl)-2-[3-[2-[bis(1H-benzimidazol-2-ylmethyl)amino]ethyl]phenyl]ethanamine.
What is the SMILES notation for N,N-bis(1H-benzimidazol-2-ylmethyl)-2-[3-[2-[bis(1H-benzimidazol-2-ylmethyl)amino]ethyl]phenyl]ethanamine?
The canonical SMILES for N,N-bis(1H-benzimidazol-2-ylmethyl)-2-[3-[2-[bis(1H-benzimidazol-2-ylmethyl)amino]ethyl]phenyl]ethanamine is c1cc(CCN(Cc2nc3ccccc3[nH]2)Cc2nc3ccccc3[nH]2)cc(CCN(Cc2nc3ccccc3[nH]2)Cc2nc3ccccc3[nH]2)c1.
What is the InChIKey of N,N-bis(1H-benzimidazol-2-ylmethyl)-2-[3-[2-[bis(1H-benzimidazol-2-ylmethyl)amino]ethyl]phenyl]ethanamine?
The InChIKey is MBKVKSOIAFEREV-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H40N10/c1-2-13-32-31(12-1)43-39(44-32)25-51(26-40-45-33-14-3-4-15-34(33)46-40)22-20-29-10-9-11-30(24-29)21-23-52(27-41-47-35-16-5-6-17-36(35)48-41)28-42-49-37-18-7-8-19-38(37)50-42/h1-19,24H,20-23,25-28H2,(H,43,44)(H,45,46)(H,47,48)(H,49,50).
What are the key properties of N,N-bis(1H-benzimidazol-2-ylmethyl)-2-[3-[2-[bis(1H-benzimidazol-2-ylmethyl)amino]ethyl]phenyl]ethanamine?
N,N-bis(1H-benzimidazol-2-ylmethyl)-2-[3-[2-[bis(1H-benzimidazol-2-ylmethyl)amino]ethyl]phenyl]ethanamine has a molecular weight of 684.85 g/mol, XLogP of 7.68, 14 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)-2-[3-[2-[bis(1H-benzimidazol-2-ylmethyl)amino]ethyl]phenyl]ethanamine is sourced from PubChem (CID 172879399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).