1-[3-[[bis[(1-methylbenzimidazol-2-yl)methyl]amino]methyl]phenyl]-N,N-bis[(1-methylbenzimidazol-2-yl)methyl]methanamine

C44H44N10 — CID 12979477

IUPAC1-[3-[[bis[(1-methylbenzimidazol-2-yl)methyl]amino]methyl]phenyl]-N,N-bis[(1-methylbenzimidazol-2-yl)methyl]methanamine
SMILESCn1c(CN(Cc2cccc(CN(Cc3nc4ccccc4n3C)Cc3nc4ccccc4n3C)c2)Cc2nc3ccccc3n2C)nc2ccccc21
InChIInChI=1S/C44H44N10/c1-49-37-20-9-5-16-33(37)45-41(49)27-53(28-42-46-34-17-6-10-21-38(34)50(42)2)25-31-14-13-15-32(24-31)26-54(29-43-47-35-18-7-11-22-39(35)51(43)3)30-44-48-36-19-8-12-23-40(36)52(44)4/h5-24H,25-30H2,1-4H3
InChIKeyOHHYNYHALJPGQI-UHFFFAOYSA-N
MW712.91 g/mol
LogP7.64
Rot. Bonds12

About 1-[3-[[bis[(1-methylbenzimidazol-2-yl)methyl]amino]methyl]phenyl]-N,N-bis[(1-methylbenzimidazol-2-yl)methyl]methanamine

1-[3-[[bis[(1-methylbenzimidazol-2-yl)methyl]amino]methyl]phenyl]-N,N-bis[(1-methylbenzimidazol-2-yl)methyl]methanamine (PubChem CID 12979477) has the molecular formula C44H44N10 and a molecular weight of 712.91 g/mol. Its IUPAC name is 1-[3-[[bis[(1-methylbenzimidazol-2-yl)methyl]amino]methyl]phenyl]-N,N-bis[(1-methylbenzimidazol-2-yl)methyl]methanamine.

Molecular Properties

Compound Name1-[3-[[bis[(1-methylbenzimidazol-2-yl)methyl]amino]methyl]phenyl]-N,N-bis[(1-methylbenzimidazol-2-yl)methyl]methanamine
PubChem CID12979477
Molecular FormulaC44H44N10
Molecular Weight712.91 g/mol
Exact Mass712.38
IUPAC Name1-[3-[[bis[(1-methylbenzimidazol-2-yl)methyl]amino]methyl]phenyl]-N,N-bis[(1-methylbenzimidazol-2-yl)methyl]methanamine
SMILESCn1c(CN(Cc2cccc(CN(Cc3nc4ccccc4n3C)Cc3nc4ccccc4n3C)c2)Cc2nc3ccccc3n2C)nc2ccccc21
InChIInChI=1S/C44H44N10/c1-49-37-20-9-5-16-33(37)45-41(49)27-53(28-42-46-34-17-6-10-21-38(34)50(42)2)25-31-14-13-15-32(24-31)26-54(29-43-47-35-18-7-11-22-39(35)51(43)3)30-44-48-36-19-8-12-23-40(36)52(44)4/h5-24H,25-30H2,1-4H3
InChIKeyOHHYNYHALJPGQI-UHFFFAOYSA-N
XLogP7.64
TPSA77.76 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500712.91
LogP ≤ 57.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Related Compounds

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CID 1350539
1-Benzyl-2-phenylbenzimidazole
CID 1221687
1-(4-Methylbenzyl)-2-(4-methylphenyl)-1h-benzimidazole
CID 15552557
N-[(1-benzylbenzimidazol-2-yl)methyl]-1-(2-piperidin-1-ylethyl)benzimidazol-2-amine
CID 1043331
1-[(1-Phenethylbenzimidazol-2-yl)methyl]benzotriazole
CID 5272025
N-[(1-benzyl-1H-benzimidazol-2-yl)methyl]-1-[2-(diethylamino)ethyl]-1H-benzimidazol-2-amine
CID 1253120
3-(1H-benzimidazol-2-yl)-1-(1H-benzimidazol-2-ylmethyl)-5-phenyl-pyrrol-2-amine
CID 71450625
1,3-dibenzyl-2-methyl-1H-3,1-benzimidazol-3-ium chloride
CID 2841357
2-[(4-Benzylpiperazin-1-yl)methyl]-1-propan-2-ylbenzimidazole
CID 4899618
4-(3-Methylphenyl)-1,4-dihydro[1,3,5]triazino[1,2-a]benzimidazol-2-amine
CID 5061586
1-(2-Methylprop-2-enyl)-2-phenylbenzimidazole
CID 881644

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[bis[(1-methylbenzimidazol-2-yl)methyl]amino]methyl]phenyl]-N,N-bis[(1-methylbenzimidazol-2-yl)methyl]methanamine?
The IUPAC name of 1-[3-[[bis[(1-methylbenzimidazol-2-yl)methyl]amino]methyl]phenyl]-N,N-bis[(1-methylbenzimidazol-2-yl)methyl]methanamine (CID 12979477) is 1-[3-[[bis[(1-methylbenzimidazol-2-yl)methyl]amino]methyl]phenyl]-N,N-bis[(1-methylbenzimidazol-2-yl)methyl]methanamine.
What is the SMILES notation for 1-[3-[[bis[(1-methylbenzimidazol-2-yl)methyl]amino]methyl]phenyl]-N,N-bis[(1-methylbenzimidazol-2-yl)methyl]methanamine?
The canonical SMILES for 1-[3-[[bis[(1-methylbenzimidazol-2-yl)methyl]amino]methyl]phenyl]-N,N-bis[(1-methylbenzimidazol-2-yl)methyl]methanamine is Cn1c(CN(Cc2cccc(CN(Cc3nc4ccccc4n3C)Cc3nc4ccccc4n3C)c2)Cc2nc3ccccc3n2C)nc2ccccc21.
What is the InChIKey of 1-[3-[[bis[(1-methylbenzimidazol-2-yl)methyl]amino]methyl]phenyl]-N,N-bis[(1-methylbenzimidazol-2-yl)methyl]methanamine?
The InChIKey is OHHYNYHALJPGQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H44N10/c1-49-37-20-9-5-16-33(37)45-41(49)27-53(28-42-46-34-17-6-10-21-38(34)50(42)2)25-31-14-13-15-32(24-31)26-54(29-43-47-35-18-7-11-22-39(35)51(43)3)30-44-48-36-19-8-12-23-40(36)52(44)4/h5-24H,25-30H2,1-4H3.
What are the key properties of 1-[3-[[bis[(1-methylbenzimidazol-2-yl)methyl]amino]methyl]phenyl]-N,N-bis[(1-methylbenzimidazol-2-yl)methyl]methanamine?
1-[3-[[bis[(1-methylbenzimidazol-2-yl)methyl]amino]methyl]phenyl]-N,N-bis[(1-methylbenzimidazol-2-yl)methyl]methanamine has a molecular weight of 712.91 g/mol, XLogP of 7.64, 12 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[bis[(1-methylbenzimidazol-2-yl)methyl]amino]methyl]phenyl]-N,N-bis[(1-methylbenzimidazol-2-yl)methyl]methanamine is sourced from PubChem (CID 12979477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).