9-benzyl-2-[8-(9-benzyl-7-methoxy-1-methylpyrido[3,4-b]indol-2-ium-2-yl)octyl]-7-methoxy-1-methylpyrido[3,4-b]indol-2-ium dibromide

C48H52Br2N4O2 — CID 127046888

IUPAC9-benzyl-2-[8-(9-benzyl-7-methoxy-1-methylpyrido[3,4-b]indol-2-ium-2-yl)octyl]-7-methoxy-1-methylpyrido[3,4-b]indol-2-ium dibromide
SMILESCOc1ccc2c3cc[n+](CCCCCCCC[n+]4ccc5c6ccc(OC)cc6n(Cc6ccccc6)c5c4C)c(C)c3n(Cc3ccccc3)c2c1.[Br-].[Br-]
InChIInChI=1S/C48H52N4O2.2BrH/c1-35-47-43(41-23-21-39(53-3)31-45(41)51(47)33-37-17-11-9-12-18-37)25-29-49(35)27-15-7-5-6-8-16-28-50-30-26-44-42-24-22-40(54-4)32-46(42)52(48(44)36(50)2)34-38-19-13-10-14-20-38;;/h9-14,17-26,29-32H,5-8,15-16,27-28,33-34H2,1-4H3;2*1H/q+2;;/p-2
InChIKeyQSXAMLMRUCVDDG-UHFFFAOYSA-L
MW876.78 g/mol
LogP4.26
Rot. Bonds15

About 9-benzyl-2-[8-(9-benzyl-7-methoxy-1-methylpyrido[3,4-b]indol-2-ium-2-yl)octyl]-7-methoxy-1-methylpyrido[3,4-b]indol-2-ium dibromide

9-benzyl-2-[8-(9-benzyl-7-methoxy-1-methylpyrido[3,4-b]indol-2-ium-2-yl)octyl]-7-methoxy-1-methylpyrido[3,4-b]indol-2-ium dibromide (PubChem CID 127046888) has the molecular formula C48H52Br2N4O2 and a molecular weight of 876.78 g/mol. Its IUPAC name is 9-benzyl-2-[8-(9-benzyl-7-methoxy-1-methylpyrido[3,4-b]indol-2-ium-2-yl)octyl]-7-methoxy-1-methylpyrido[3,4-b]indol-2-ium dibromide.

Molecular Properties

Compound Name9-benzyl-2-[8-(9-benzyl-7-methoxy-1-methylpyrido[3,4-b]indol-2-ium-2-yl)octyl]-7-methoxy-1-methylpyrido[3,4-b]indol-2-ium dibromide
PubChem CID127046888
Molecular FormulaC48H52Br2N4O2
Molecular Weight876.78 g/mol
Exact Mass874.25
IUPAC Name9-benzyl-2-[8-(9-benzyl-7-methoxy-1-methylpyrido[3,4-b]indol-2-ium-2-yl)octyl]-7-methoxy-1-methylpyrido[3,4-b]indol-2-ium dibromide
SMILESCOc1ccc2c3cc[n+](CCCCCCCC[n+]4ccc5c6ccc(OC)cc6n(Cc6ccccc6)c5c4C)c(C)c3n(Cc3ccccc3)c2c1.[Br-].[Br-]
InChIInChI=1S/C48H52N4O2.2BrH/c1-35-47-43(41-23-21-39(53-3)31-45(41)51(47)33-37-17-11-9-12-18-37)25-29-49(35)27-15-7-5-6-8-16-28-50-30-26-44-42-24-22-40(54-4)32-46(42)52(48(44)36(50)2)34-38-19-13-10-14-20-38;;/h9-14,17-26,29-32H,5-8,15-16,27-28,33-34H2,1-4H3;2*1H/q+2;;/p-2
InChIKeyQSXAMLMRUCVDDG-UHFFFAOYSA-L
XLogP4.26
TPSA36.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms56
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500876.78
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 9-benzyl-2-[8-(9-benzyl-7-methoxy-1-methylpyrido[3,4-b]indol-2-ium-2-yl)octyl]-7-methoxy-1-methylpyrido[3,4-b]indol-2-ium dibromide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 9-benzyl-2-[8-(9-benzyl-7-methoxy-1-methylpyrido[3,4-b]indol-2-ium-2-yl)octyl]-7-methoxy-1-methylpyrido[3,4-b]indol-2-ium dibromide?
The IUPAC name of 9-benzyl-2-[8-(9-benzyl-7-methoxy-1-methylpyrido[3,4-b]indol-2-ium-2-yl)octyl]-7-methoxy-1-methylpyrido[3,4-b]indol-2-ium dibromide (CID 127046888) is 9-benzyl-2-[8-(9-benzyl-7-methoxy-1-methylpyrido[3,4-b]indol-2-ium-2-yl)octyl]-7-methoxy-1-methylpyrido[3,4-b]indol-2-ium dibromide.
What is the SMILES notation for 9-benzyl-2-[8-(9-benzyl-7-methoxy-1-methylpyrido[3,4-b]indol-2-ium-2-yl)octyl]-7-methoxy-1-methylpyrido[3,4-b]indol-2-ium dibromide?
The canonical SMILES for 9-benzyl-2-[8-(9-benzyl-7-methoxy-1-methylpyrido[3,4-b]indol-2-ium-2-yl)octyl]-7-methoxy-1-methylpyrido[3,4-b]indol-2-ium dibromide is COc1ccc2c3cc[n+](CCCCCCCC[n+]4ccc5c6ccc(OC)cc6n(Cc6ccccc6)c5c4C)c(C)c3n(Cc3ccccc3)c2c1.[Br-].[Br-].
What is the InChIKey of 9-benzyl-2-[8-(9-benzyl-7-methoxy-1-methylpyrido[3,4-b]indol-2-ium-2-yl)octyl]-7-methoxy-1-methylpyrido[3,4-b]indol-2-ium dibromide?
The InChIKey is QSXAMLMRUCVDDG-UHFFFAOYSA-L. The full InChI is InChI=1S/C48H52N4O2.2BrH/c1-35-47-43(41-23-21-39(53-3)31-45(41)51(47)33-37-17-11-9-12-18-37)25-29-49(35)27-15-7-5-6-8-16-28-50-30-26-44-42-24-22-40(54-4)32-46(42)52(48(44)36(50)2)34-38-19-13-10-14-20-38;;/h9-14,17-26,29-32H,5-8,15-16,27-28,33-34H2,1-4H3;2*1H/q+2;;/p-2.
What are the key properties of 9-benzyl-2-[8-(9-benzyl-7-methoxy-1-methylpyrido[3,4-b]indol-2-ium-2-yl)octyl]-7-methoxy-1-methylpyrido[3,4-b]indol-2-ium dibromide?
9-benzyl-2-[8-(9-benzyl-7-methoxy-1-methylpyrido[3,4-b]indol-2-ium-2-yl)octyl]-7-methoxy-1-methylpyrido[3,4-b]indol-2-ium dibromide has a molecular weight of 876.78 g/mol, XLogP of 4.26, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-benzyl-2-[8-(9-benzyl-7-methoxy-1-methylpyrido[3,4-b]indol-2-ium-2-yl)octyl]-7-methoxy-1-methylpyrido[3,4-b]indol-2-ium dibromide is sourced from PubChem (CID 127046888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).