3-[[2-[2-[4-[4,7-bis[6-[3-(dimethylamino)propoxy]-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]butyl]-7-[6-[3-(dimethylamino)propoxy]-1H-benzimidazol-2-yl]-3H-benzimidazol-4-yl]-3H-benzimidazol-5-yl]oxy]-N,N-dimethylpropan-1-amine

C66H78N16O4 — CID 147090903

IUPAC3-[[2-[2-[4-[4,7-bis[6-[3-(dimethylamino)propoxy]-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]butyl]-7-[6-[3-(dimethylamino)propoxy]-1H-benzimidazol-2-yl]-3H-benzimidazol-4-yl]-3H-benzimidazol-5-yl]oxy]-N,N-dimethylpropan-1-amine
SMILESCN(C)CCCOc1ccc2nc(-c3ccc(-c4nc5ccc(OCCCN(C)C)cc5[nH]4)c4[nH]c(CCCCc5nc6c(-c7nc8ccc(OCCCN(C)C)cc8[nH]7)ccc(-c7nc8ccc(OCCCN(C)C)cc8[nH]7)c6[nH]5)nc34)[nH]c2c1
InChIInChI=1S/C66H78N16O4/c1-79(2)29-11-33-83-41-17-25-49-53(37-41)71-63(67-49)45-21-22-46(64-68-50-26-18-42(38-54(50)72-64)84-34-12-30-80(3)4)60-59(45)75-57(76-60)15-9-10-16-58-77-61-47(65-69-51-27-19-43(39-55(51)73-65)85-35-13-31-81(5)6)23-24-48(62(61)78-58)66-70-52-28-20-44(40-56(52)74-66)86-36-14-32-82(7)8/h17-28,37-40H,9-16,29-36H2,1-8H3,(H,67,71)(H,68,72)(H,69,73)(H,70,74)(H,75,76)(H,77,78)
InChIKeyBIUFYHRMUHYZPL-UHFFFAOYSA-N
MW1159.46 g/mol
LogP11.50
Rot. Bonds29

About 3-[[2-[2-[4-[4,7-bis[6-[3-(dimethylamino)propoxy]-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]butyl]-7-[6-[3-(dimethylamino)propoxy]-1H-benzimidazol-2-yl]-3H-benzimidazol-4-yl]-3H-benzimidazol-5-yl]oxy]-N,N-dimethylpropan-1-amine

3-[[2-[2-[4-[4,7-bis[6-[3-(dimethylamino)propoxy]-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]butyl]-7-[6-[3-(dimethylamino)propoxy]-1H-benzimidazol-2-yl]-3H-benzimidazol-4-yl]-3H-benzimidazol-5-yl]oxy]-N,N-dimethylpropan-1-amine (PubChem CID 147090903) has the molecular formula C66H78N16O4 and a molecular weight of 1159.46 g/mol. Its IUPAC name is 3-[[2-[2-[4-[4,7-bis[6-[3-(dimethylamino)propoxy]-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]butyl]-7-[6-[3-(dimethylamino)propoxy]-1H-benzimidazol-2-yl]-3H-benzimidazol-4-yl]-3H-benzimidazol-5-yl]oxy]-N,N-dimethylpropan-1-amine.

Molecular Properties

Compound Name3-[[2-[2-[4-[4,7-bis[6-[3-(dimethylamino)propoxy]-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]butyl]-7-[6-[3-(dimethylamino)propoxy]-1H-benzimidazol-2-yl]-3H-benzimidazol-4-yl]-3H-benzimidazol-5-yl]oxy]-N,N-dimethylpropan-1-amine
PubChem CID147090903
Molecular FormulaC66H78N16O4
Molecular Weight1159.46 g/mol
Exact Mass1158.64
IUPAC Name3-[[2-[2-[4-[4,7-bis[6-[3-(dimethylamino)propoxy]-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]butyl]-7-[6-[3-(dimethylamino)propoxy]-1H-benzimidazol-2-yl]-3H-benzimidazol-4-yl]-3H-benzimidazol-5-yl]oxy]-N,N-dimethylpropan-1-amine
SMILESCN(C)CCCOc1ccc2nc(-c3ccc(-c4nc5ccc(OCCCN(C)C)cc5[nH]4)c4[nH]c(CCCCc5nc6c(-c7nc8ccc(OCCCN(C)C)cc8[nH]7)ccc(-c7nc8ccc(OCCCN(C)C)cc8[nH]7)c6[nH]5)nc34)[nH]c2c1
InChIInChI=1S/C66H78N16O4/c1-79(2)29-11-33-83-41-17-25-49-53(37-41)71-63(67-49)45-21-22-46(64-68-50-26-18-42(38-54(50)72-64)84-34-12-30-80(3)4)60-59(45)75-57(76-60)15-9-10-16-58-77-61-47(65-69-51-27-19-43(39-55(51)73-65)85-35-13-31-81(5)6)23-24-48(62(61)78-58)66-70-52-28-20-44(40-56(52)74-66)86-36-14-32-82(7)8/h17-28,37-40H,9-16,29-36H2,1-8H3,(H,67,71)(H,68,72)(H,69,73)(H,70,74)(H,75,76)(H,77,78)
InChIKeyBIUFYHRMUHYZPL-UHFFFAOYSA-N
XLogP11.50
TPSA221.96 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds29
Heavy Atoms86
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001159.46
LogP ≤ 511.50
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 3-[[2-[2-[4-[4,7-bis[6-[3-(dimethylamino)propoxy]-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]butyl]-7-[6-[3-(dimethylamino)propoxy]-1H-benzimidazol-2-yl]-3H-benzimidazol-4-yl]-3H-benzimidazol-5-yl]oxy]-N,N-dimethylpropan-1-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-[2-[4-[4,7-bis[6-[3-(dimethylamino)propoxy]-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]butyl]-7-[6-[3-(dimethylamino)propoxy]-1H-benzimidazol-2-yl]-3H-benzimidazol-4-yl]-3H-benzimidazol-5-yl]oxy]-N,N-dimethylpropan-1-amine?
The IUPAC name of 3-[[2-[2-[4-[4,7-bis[6-[3-(dimethylamino)propoxy]-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]butyl]-7-[6-[3-(dimethylamino)propoxy]-1H-benzimidazol-2-yl]-3H-benzimidazol-4-yl]-3H-benzimidazol-5-yl]oxy]-N,N-dimethylpropan-1-amine (CID 147090903) is 3-[[2-[2-[4-[4,7-bis[6-[3-(dimethylamino)propoxy]-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]butyl]-7-[6-[3-(dimethylamino)propoxy]-1H-benzimidazol-2-yl]-3H-benzimidazol-4-yl]-3H-benzimidazol-5-yl]oxy]-N,N-dimethylpropan-1-amine.
What is the SMILES notation for 3-[[2-[2-[4-[4,7-bis[6-[3-(dimethylamino)propoxy]-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]butyl]-7-[6-[3-(dimethylamino)propoxy]-1H-benzimidazol-2-yl]-3H-benzimidazol-4-yl]-3H-benzimidazol-5-yl]oxy]-N,N-dimethylpropan-1-amine?
The canonical SMILES for 3-[[2-[2-[4-[4,7-bis[6-[3-(dimethylamino)propoxy]-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]butyl]-7-[6-[3-(dimethylamino)propoxy]-1H-benzimidazol-2-yl]-3H-benzimidazol-4-yl]-3H-benzimidazol-5-yl]oxy]-N,N-dimethylpropan-1-amine is CN(C)CCCOc1ccc2nc(-c3ccc(-c4nc5ccc(OCCCN(C)C)cc5[nH]4)c4[nH]c(CCCCc5nc6c(-c7nc8ccc(OCCCN(C)C)cc8[nH]7)ccc(-c7nc8ccc(OCCCN(C)C)cc8[nH]7)c6[nH]5)nc34)[nH]c2c1.
What is the InChIKey of 3-[[2-[2-[4-[4,7-bis[6-[3-(dimethylamino)propoxy]-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]butyl]-7-[6-[3-(dimethylamino)propoxy]-1H-benzimidazol-2-yl]-3H-benzimidazol-4-yl]-3H-benzimidazol-5-yl]oxy]-N,N-dimethylpropan-1-amine?
The InChIKey is BIUFYHRMUHYZPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H78N16O4/c1-79(2)29-11-33-83-41-17-25-49-53(37-41)71-63(67-49)45-21-22-46(64-68-50-26-18-42(38-54(50)72-64)84-34-12-30-80(3)4)60-59(45)75-57(76-60)15-9-10-16-58-77-61-47(65-69-51-27-19-43(39-55(51)73-65)85-35-13-31-81(5)6)23-24-48(62(61)78-58)66-70-52-28-20-44(40-56(52)74-66)86-36-14-32-82(7)8/h17-28,37-40H,9-16,29-36H2,1-8H3,(H,67,71)(H,68,72)(H,69,73)(H,70,74)(H,75,76)(H,77,78).
What are the key properties of 3-[[2-[2-[4-[4,7-bis[6-[3-(dimethylamino)propoxy]-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]butyl]-7-[6-[3-(dimethylamino)propoxy]-1H-benzimidazol-2-yl]-3H-benzimidazol-4-yl]-3H-benzimidazol-5-yl]oxy]-N,N-dimethylpropan-1-amine?
3-[[2-[2-[4-[4,7-bis[6-[3-(dimethylamino)propoxy]-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]butyl]-7-[6-[3-(dimethylamino)propoxy]-1H-benzimidazol-2-yl]-3H-benzimidazol-4-yl]-3H-benzimidazol-5-yl]oxy]-N,N-dimethylpropan-1-amine has a molecular weight of 1159.46 g/mol, XLogP of 11.50, 29 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[2-[4-[4,7-bis[6-[3-(dimethylamino)propoxy]-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]butyl]-7-[6-[3-(dimethylamino)propoxy]-1H-benzimidazol-2-yl]-3H-benzimidazol-4-yl]-3H-benzimidazol-5-yl]oxy]-N,N-dimethylpropan-1-amine is sourced from PubChem (CID 147090903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).