2-Propanol, 1,3-bis[bis[(1-ethyl-1H-benzimidazol-2-yl)methyl]amino]-

C43H50N10O — CID 5250855

IUPAC1,3-bis[bis[(1-ethylbenzimidazol-2-yl)methyl]amino]propan-2-ol
SMILESCCN1C2=CC=CC=C2N=C1CN(CC3=NC4=CC=CC=C4N3CC)CC(CN(CC5=NC6=CC=CC=C6N5CC)CC7=NC8=CC=CC=C8N7CC)O
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
MW722.90 g/mol
LogP5.10
Rot. Bonds16

About 2-Propanol, 1,3-bis[bis[(1-ethyl-1H-benzimidazol-2-yl)methyl]amino]-

2-Propanol, 1,3-bis[bis[(1-ethyl-1H-benzimidazol-2-yl)methyl]amino]- (PubChem CID 5250855) has the molecular formula C43H50N10O and a molecular weight of 722.90 g/mol. Its IUPAC name is 1,3-bis[bis[(1-ethylbenzimidazol-2-yl)methyl]amino]propan-2-ol.

Molecular Properties

Compound Name2-Propanol, 1,3-bis[bis[(1-ethyl-1H-benzimidazol-2-yl)methyl]amino]-
PubChem CID5250855
Molecular FormulaC43H50N10O
Molecular Weight722.90 g/mol
Exact Mass722.42
IUPAC Name1,3-bis[bis[(1-ethylbenzimidazol-2-yl)methyl]amino]propan-2-ol
SMILESCCN1C2=CC=CC=C2N=C1CN(CC3=NC4=CC=CC=C4N3CC)CC(CN(CC5=NC6=CC=CC=C6N5CC)CC7=NC8=CC=CC=C8N7CC)O
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
XLogP5.10
TPSA98.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms54
Complexity999

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500722.90
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-Propanol, 1,3-bis[bis[(1-ethyl-1H-benzimidazol-2-yl)methyl]amino]-?
The IUPAC name of 2-Propanol, 1,3-bis[bis[(1-ethyl-1H-benzimidazol-2-yl)methyl]amino]- (CID 5250855) is 1,3-bis[bis[(1-ethylbenzimidazol-2-yl)methyl]amino]propan-2-ol.
What is the SMILES notation for 2-Propanol, 1,3-bis[bis[(1-ethyl-1H-benzimidazol-2-yl)methyl]amino]-?
The canonical SMILES for 2-Propanol, 1,3-bis[bis[(1-ethyl-1H-benzimidazol-2-yl)methyl]amino]- is CCN1C2=CC=CC=C2N=C1CN(CC3=NC4=CC=CC=C4N3CC)CC(CN(CC5=NC6=CC=CC=C6N5CC)CC7=NC8=CC=CC=C8N7CC)O.
What is the InChIKey of 2-Propanol, 1,3-bis[bis[(1-ethyl-1H-benzimidazol-2-yl)methyl]amino]-?
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 2-Propanol, 1,3-bis[bis[(1-ethyl-1H-benzimidazol-2-yl)methyl]amino]-?
2-Propanol, 1,3-bis[bis[(1-ethyl-1H-benzimidazol-2-yl)methyl]amino]- has a molecular weight of 722.90 g/mol, XLogP of 5.10, 16 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-Propanol, 1,3-bis[bis[(1-ethyl-1H-benzimidazol-2-yl)methyl]amino]- is sourced from PubChem (CID 5250855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).