6-butyl-3,9-dimethoxy-12-methyl-5,6-dihydrobenzimidazolo[2,1-a]isoquinolin-12-ium;6-butyl-3,10-dimethoxy-12-methyl-5,6-dihydrobenzimidazolo[2,1-a]isoquinolin-7-ium

C44H54N4O4+2 — CID 6712889

IUPAC6-butyl-3,9-dimethoxy-12-methyl-5,6-dihydrobenzimidazolo[2,1-a]isoquinolin-12-ium;6-butyl-3,10-dimethoxy-12-methyl-5,6-dihydrobenzimidazolo[2,1-a]isoquinolin-7-ium
SMILESCCCCC1Cc2cc(OC)ccc2-c2n(C)c3cc(OC)ccc3[n+]21.CCCCC1Cc2cc(OC)ccc2-c2n1c1cc(OC)ccc1[n+]2C
InChIInChI=1S/2C22H27N2O2/c1-5-6-7-16-12-15-13-17(25-3)8-10-19(15)22-23(2)21-14-18(26-4)9-11-20(21)24(16)22;1-5-6-7-16-12-15-13-17(25-3)8-10-19(15)22-23(2)20-11-9-18(26-4)14-21(20)24(16)22/h2*8-11,13-14,16H,5-7,12H2,1-4H3/q2*+1
InChIKeyDXOMCELGQLFLHG-UHFFFAOYSA-N
MW702.94 g/mol
LogP8.87
Rot. Bonds10

About 6-butyl-3,9-dimethoxy-12-methyl-5,6-dihydrobenzimidazolo[2,1-a]isoquinolin-12-ium;6-butyl-3,10-dimethoxy-12-methyl-5,6-dihydrobenzimidazolo[2,1-a]isoquinolin-7-ium

6-butyl-3,9-dimethoxy-12-methyl-5,6-dihydrobenzimidazolo[2,1-a]isoquinolin-12-ium;6-butyl-3,10-dimethoxy-12-methyl-5,6-dihydrobenzimidazolo[2,1-a]isoquinolin-7-ium (PubChem CID 6712889) has the molecular formula C44H54N4O4+2 and a molecular weight of 702.94 g/mol. Its IUPAC name is 6-butyl-3,9-dimethoxy-12-methyl-5,6-dihydrobenzimidazolo[2,1-a]isoquinolin-12-ium;6-butyl-3,10-dimethoxy-12-methyl-5,6-dihydrobenzimidazolo[2,1-a]isoquinolin-7-ium.

Molecular Properties

Compound Name6-butyl-3,9-dimethoxy-12-methyl-5,6-dihydrobenzimidazolo[2,1-a]isoquinolin-12-ium;6-butyl-3,10-dimethoxy-12-methyl-5,6-dihydrobenzimidazolo[2,1-a]isoquinolin-7-ium
PubChem CID6712889
Molecular FormulaC44H54N4O4+2
Molecular Weight702.94 g/mol
Exact Mass702.41
IUPAC Name6-butyl-3,9-dimethoxy-12-methyl-5,6-dihydrobenzimidazolo[2,1-a]isoquinolin-12-ium;6-butyl-3,10-dimethoxy-12-methyl-5,6-dihydrobenzimidazolo[2,1-a]isoquinolin-7-ium
SMILESCCCCC1Cc2cc(OC)ccc2-c2n(C)c3cc(OC)ccc3[n+]21.CCCCC1Cc2cc(OC)ccc2-c2n1c1cc(OC)ccc1[n+]2C
InChIInChI=1S/2C22H27N2O2/c1-5-6-7-16-12-15-13-17(25-3)8-10-19(15)22-23(2)21-14-18(26-4)9-11-20(21)24(16)22;1-5-6-7-16-12-15-13-17(25-3)8-10-19(15)22-23(2)20-11-9-18(26-4)14-21(20)24(16)22/h2*8-11,13-14,16H,5-7,12H2,1-4H3/q2*+1
InChIKeyDXOMCELGQLFLHG-UHFFFAOYSA-N
XLogP8.87
TPSA54.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500702.94
LogP ≤ 58.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 6-butyl-3,9-dimethoxy-12-methyl-5,6-dihydrobenzimidazolo[2,1-a]isoquinolin-12-ium;6-butyl-3,10-dimethoxy-12-methyl-5,6-dihydrobenzimidazolo[2,1-a]isoquinolin-7-ium with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-butyl-3,9-dimethoxy-12-methyl-5,6-dihydrobenzimidazolo[2,1-a]isoquinolin-12-ium;6-butyl-3,10-dimethoxy-12-methyl-5,6-dihydrobenzimidazolo[2,1-a]isoquinolin-7-ium?
The IUPAC name of 6-butyl-3,9-dimethoxy-12-methyl-5,6-dihydrobenzimidazolo[2,1-a]isoquinolin-12-ium;6-butyl-3,10-dimethoxy-12-methyl-5,6-dihydrobenzimidazolo[2,1-a]isoquinolin-7-ium (CID 6712889) is 6-butyl-3,9-dimethoxy-12-methyl-5,6-dihydrobenzimidazolo[2,1-a]isoquinolin-12-ium;6-butyl-3,10-dimethoxy-12-methyl-5,6-dihydrobenzimidazolo[2,1-a]isoquinolin-7-ium.
What is the SMILES notation for 6-butyl-3,9-dimethoxy-12-methyl-5,6-dihydrobenzimidazolo[2,1-a]isoquinolin-12-ium;6-butyl-3,10-dimethoxy-12-methyl-5,6-dihydrobenzimidazolo[2,1-a]isoquinolin-7-ium?
The canonical SMILES for 6-butyl-3,9-dimethoxy-12-methyl-5,6-dihydrobenzimidazolo[2,1-a]isoquinolin-12-ium;6-butyl-3,10-dimethoxy-12-methyl-5,6-dihydrobenzimidazolo[2,1-a]isoquinolin-7-ium is CCCCC1Cc2cc(OC)ccc2-c2n(C)c3cc(OC)ccc3[n+]21.CCCCC1Cc2cc(OC)ccc2-c2n1c1cc(OC)ccc1[n+]2C.
What is the InChIKey of 6-butyl-3,9-dimethoxy-12-methyl-5,6-dihydrobenzimidazolo[2,1-a]isoquinolin-12-ium;6-butyl-3,10-dimethoxy-12-methyl-5,6-dihydrobenzimidazolo[2,1-a]isoquinolin-7-ium?
The InChIKey is DXOMCELGQLFLHG-UHFFFAOYSA-N. The full InChI is InChI=1S/2C22H27N2O2/c1-5-6-7-16-12-15-13-17(25-3)8-10-19(15)22-23(2)21-14-18(26-4)9-11-20(21)24(16)22;1-5-6-7-16-12-15-13-17(25-3)8-10-19(15)22-23(2)20-11-9-18(26-4)14-21(20)24(16)22/h2*8-11,13-14,16H,5-7,12H2,1-4H3/q2*+1.
What are the key properties of 6-butyl-3,9-dimethoxy-12-methyl-5,6-dihydrobenzimidazolo[2,1-a]isoquinolin-12-ium;6-butyl-3,10-dimethoxy-12-methyl-5,6-dihydrobenzimidazolo[2,1-a]isoquinolin-7-ium?
6-butyl-3,9-dimethoxy-12-methyl-5,6-dihydrobenzimidazolo[2,1-a]isoquinolin-12-ium;6-butyl-3,10-dimethoxy-12-methyl-5,6-dihydrobenzimidazolo[2,1-a]isoquinolin-7-ium has a molecular weight of 702.94 g/mol, XLogP of 8.87, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-butyl-3,9-dimethoxy-12-methyl-5,6-dihydrobenzimidazolo[2,1-a]isoquinolin-12-ium;6-butyl-3,10-dimethoxy-12-methyl-5,6-dihydrobenzimidazolo[2,1-a]isoquinolin-7-ium is sourced from PubChem (CID 6712889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).