1,3-bis[bis[(1-ethylbenzimidazol-2-yl)methyl]amino]propan-2-ol

C43H50N10O — CID 5250855

IUPAC1,3-bis[bis[(1-ethylbenzimidazol-2-yl)methyl]amino]propan-2-ol
SMILESCCn1c(CN(Cc2nc3ccccc3n2CC)CC(O)CN(Cc2nc3ccccc3n2CC)Cc2nc3ccccc3n2CC)nc2ccccc21
InChIInChI=1S/C43H50N10O/c1-5-50-36-21-13-9-17-32(36)44-40(50)27-48(28-41-45-33-18-10-14-22-37(33)51(41)6-2)25-31(54)26-49(29-42-46-34-19-11-15-23-38(34)52(42)7-3)30-43-47-35-20-12-16-24-39(35)53(43)8-4/h9-24,31,54H,5-8,25-30H2,1-4H3
InChIKeyQOIXCCJIQHKRLZ-UHFFFAOYSA-N
MW722.94 g/mol
LogP7.23
Rot. Bonds16

About 1,3-bis[bis[(1-ethylbenzimidazol-2-yl)methyl]amino]propan-2-ol

1,3-bis[bis[(1-ethylbenzimidazol-2-yl)methyl]amino]propan-2-ol (PubChem CID 5250855) has the molecular formula C43H50N10O and a molecular weight of 722.94 g/mol. Its IUPAC name is 1,3-bis[bis[(1-ethylbenzimidazol-2-yl)methyl]amino]propan-2-ol.

Molecular Properties

Compound Name1,3-bis[bis[(1-ethylbenzimidazol-2-yl)methyl]amino]propan-2-ol
PubChem CID5250855
Molecular FormulaC43H50N10O
Molecular Weight722.94 g/mol
Exact Mass722.42
IUPAC Name1,3-bis[bis[(1-ethylbenzimidazol-2-yl)methyl]amino]propan-2-ol
SMILESCCn1c(CN(Cc2nc3ccccc3n2CC)CC(O)CN(Cc2nc3ccccc3n2CC)Cc2nc3ccccc3n2CC)nc2ccccc21
InChIInChI=1S/C43H50N10O/c1-5-50-36-21-13-9-17-32(36)44-40(50)27-48(28-41-45-33-18-10-14-22-37(33)51(41)6-2)25-31(54)26-49(29-42-46-34-19-11-15-23-38(34)52(42)7-3)30-43-47-35-20-12-16-24-39(35)53(43)8-4/h9-24,31,54H,5-8,25-30H2,1-4H3
InChIKeyQOIXCCJIQHKRLZ-UHFFFAOYSA-N
XLogP7.23
TPSA97.99 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds16
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500722.94
LogP ≤ 57.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze 1,3-bis[bis[(1-ethylbenzimidazol-2-yl)methyl]amino]propan-2-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1,3-bis[bis[(1-ethylbenzimidazol-2-yl)methyl]amino]propan-2-ol?
The IUPAC name of 1,3-bis[bis[(1-ethylbenzimidazol-2-yl)methyl]amino]propan-2-ol (CID 5250855) is 1,3-bis[bis[(1-ethylbenzimidazol-2-yl)methyl]amino]propan-2-ol.
What is the SMILES notation for 1,3-bis[bis[(1-ethylbenzimidazol-2-yl)methyl]amino]propan-2-ol?
The canonical SMILES for 1,3-bis[bis[(1-ethylbenzimidazol-2-yl)methyl]amino]propan-2-ol is CCn1c(CN(Cc2nc3ccccc3n2CC)CC(O)CN(Cc2nc3ccccc3n2CC)Cc2nc3ccccc3n2CC)nc2ccccc21.
What is the InChIKey of 1,3-bis[bis[(1-ethylbenzimidazol-2-yl)methyl]amino]propan-2-ol?
The InChIKey is QOIXCCJIQHKRLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H50N10O/c1-5-50-36-21-13-9-17-32(36)44-40(50)27-48(28-41-45-33-18-10-14-22-37(33)51(41)6-2)25-31(54)26-49(29-42-46-34-19-11-15-23-38(34)52(42)7-3)30-43-47-35-20-12-16-24-39(35)53(43)8-4/h9-24,31,54H,5-8,25-30H2,1-4H3.
What are the key properties of 1,3-bis[bis[(1-ethylbenzimidazol-2-yl)methyl]amino]propan-2-ol?
1,3-bis[bis[(1-ethylbenzimidazol-2-yl)methyl]amino]propan-2-ol has a molecular weight of 722.94 g/mol, XLogP of 7.23, 16 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis[bis[(1-ethylbenzimidazol-2-yl)methyl]amino]propan-2-ol is sourced from PubChem (CID 5250855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).