1,3-Bis(bis((1H-benzo[d]imidazol-2-yl)methyl)amino)propan-2-ol

C35H34N10O — CID 353652

IUPAC1,3-bis[bis(1H-benzimidazol-2-ylmethyl)amino]propan-2-ol
SMILESC1=CC=C2C(=C1)NC(=N2)CN(CC3=NC4=CC=CC=C4N3)CC(CN(CC5=NC6=CC=CC=C6N5)CC7=NC8=CC=CC=C8N7)O
InChIInChI=1S/C35H34N10O/c46-23(17-44(19-32-36-24-9-1-2-10-25(24)37-32)20-33-38-26-11-3-4-12-27(26)39-33)18-45(21-34-40-28-13-5-6-14-29(28)41-34)22-35-42-30-15-7-8-16-31(30)43-35/h1-16,23,46H,17-22H2,(H,36,37)(H,38,39)(H,40,41)(H,42,43)
InChIKeyWCMHDQONAKSRKK-UHFFFAOYSA-N
MW610.70 g/mol
LogP4.10
Rot. Bonds12

About 1,3-Bis(bis((1H-benzo[d]imidazol-2-yl)methyl)amino)propan-2-ol

1,3-Bis(bis((1H-benzo[d]imidazol-2-yl)methyl)amino)propan-2-ol (PubChem CID 353652) has the molecular formula C35H34N10O and a molecular weight of 610.70 g/mol. Its IUPAC name is 1,3-bis[bis(1H-benzimidazol-2-ylmethyl)amino]propan-2-ol.

Molecular Properties

Compound Name1,3-Bis(bis((1H-benzo[d]imidazol-2-yl)methyl)amino)propan-2-ol
PubChem CID353652
Molecular FormulaC35H34N10O
Molecular Weight610.70 g/mol
Exact Mass610.29
IUPAC Name1,3-bis[bis(1H-benzimidazol-2-ylmethyl)amino]propan-2-ol
SMILESC1=CC=C2C(=C1)NC(=N2)CN(CC3=NC4=CC=CC=C4N3)CC(CN(CC5=NC6=CC=CC=C6N5)CC7=NC8=CC=CC=C8N7)O
InChIInChI=1S/C35H34N10O/c46-23(17-44(19-32-36-24-9-1-2-10-25(24)37-32)20-33-38-26-11-3-4-12-27(26)39-33)18-45(21-34-40-28-13-5-6-14-29(28)41-34)22-35-42-30-15-7-8-16-31(30)43-35/h1-16,23,46H,17-22H2,(H,36,37)(H,38,39)(H,40,41)(H,42,43)
InChIKeyWCMHDQONAKSRKK-UHFFFAOYSA-N
XLogP4.10
TPSA141.00 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms46
Complexity834

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500610.70
LogP ≤ 54.10
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1,3-Bis(bis((1H-benzo[d]imidazol-2-yl)methyl)amino)propan-2-ol?
The IUPAC name of 1,3-Bis(bis((1H-benzo[d]imidazol-2-yl)methyl)amino)propan-2-ol (CID 353652) is 1,3-bis[bis(1H-benzimidazol-2-ylmethyl)amino]propan-2-ol.
What is the SMILES notation for 1,3-Bis(bis((1H-benzo[d]imidazol-2-yl)methyl)amino)propan-2-ol?
The canonical SMILES for 1,3-Bis(bis((1H-benzo[d]imidazol-2-yl)methyl)amino)propan-2-ol is C1=CC=C2C(=C1)NC(=N2)CN(CC3=NC4=CC=CC=C4N3)CC(CN(CC5=NC6=CC=CC=C6N5)CC7=NC8=CC=CC=C8N7)O.
What is the InChIKey of 1,3-Bis(bis((1H-benzo[d]imidazol-2-yl)methyl)amino)propan-2-ol?
The InChIKey is WCMHDQONAKSRKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H34N10O/c46-23(17-44(19-32-36-24-9-1-2-10-25(24)37-32)20-33-38-26-11-3-4-12-27(26)39-33)18-45(21-34-40-28-13-5-6-14-29(28)41-34)22-35-42-30-15-7-8-16-31(30)43-35/h1-16,23,46H,17-22H2,(H,36,37)(H,38,39)(H,40,41)(H,42,43).
What are the key properties of 1,3-Bis(bis((1H-benzo[d]imidazol-2-yl)methyl)amino)propan-2-ol?
1,3-Bis(bis((1H-benzo[d]imidazol-2-yl)methyl)amino)propan-2-ol has a molecular weight of 610.70 g/mol, XLogP of 4.10, 12 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-Bis(bis((1H-benzo[d]imidazol-2-yl)methyl)amino)propan-2-ol is sourced from PubChem (CID 353652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).