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

C48H44Br2N4O2 — CID 127047029

IUPAC9-benzyl-2-[[4-[(9-benzyl-7-methoxy-1-methylpyrido[3,4-b]indol-2-ium-2-yl)methyl]phenyl]methyl]-7-methoxy-1-methylpyrido[3,4-b]indol-2-ium dibromide
SMILESCOc1ccc2c3cc[n+](Cc4ccc(C[n+]5ccc6c7ccc(OC)cc7n(Cc7ccccc7)c6c5C)cc4)c(C)c3n(Cc3ccccc3)c2c1.[Br-].[Br-]
InChIInChI=1S/C48H44N4O2.2BrH/c1-33-47-43(41-21-19-39(53-3)27-45(41)51(47)31-35-11-7-5-8-12-35)23-25-49(33)29-37-15-17-38(18-16-37)30-50-26-24-44-42-22-20-40(54-4)28-46(42)52(48(44)34(50)2)32-36-13-9-6-10-14-36;;/h5-28H,29-32H2,1-4H3;2*1H/q+2;;/p-2
InChIKeyVOIJMCIZQPTCJM-UHFFFAOYSA-L
MW868.71 g/mol
LogP3.31
Rot. Bonds10

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

9-benzyl-2-[[4-[(9-benzyl-7-methoxy-1-methylpyrido[3,4-b]indol-2-ium-2-yl)methyl]phenyl]methyl]-7-methoxy-1-methylpyrido[3,4-b]indol-2-ium dibromide (PubChem CID 127047029) has the molecular formula C48H44Br2N4O2 and a molecular weight of 868.71 g/mol. Its IUPAC name is 9-benzyl-2-[[4-[(9-benzyl-7-methoxy-1-methylpyrido[3,4-b]indol-2-ium-2-yl)methyl]phenyl]methyl]-7-methoxy-1-methylpyrido[3,4-b]indol-2-ium dibromide.

Molecular Properties

Compound Name9-benzyl-2-[[4-[(9-benzyl-7-methoxy-1-methylpyrido[3,4-b]indol-2-ium-2-yl)methyl]phenyl]methyl]-7-methoxy-1-methylpyrido[3,4-b]indol-2-ium dibromide
PubChem CID127047029
Molecular FormulaC48H44Br2N4O2
Molecular Weight868.71 g/mol
Exact Mass866.18
IUPAC Name9-benzyl-2-[[4-[(9-benzyl-7-methoxy-1-methylpyrido[3,4-b]indol-2-ium-2-yl)methyl]phenyl]methyl]-7-methoxy-1-methylpyrido[3,4-b]indol-2-ium dibromide
SMILESCOc1ccc2c3cc[n+](Cc4ccc(C[n+]5ccc6c7ccc(OC)cc7n(Cc7ccccc7)c6c5C)cc4)c(C)c3n(Cc3ccccc3)c2c1.[Br-].[Br-]
InChIInChI=1S/C48H44N4O2.2BrH/c1-33-47-43(41-21-19-39(53-3)27-45(41)51(47)31-35-11-7-5-8-12-35)23-25-49(33)29-37-15-17-38(18-16-37)30-50-26-24-44-42-22-20-40(54-4)28-46(42)52(48(44)34(50)2)32-36-13-9-6-10-14-36;;/h5-28H,29-32H2,1-4H3;2*1H/q+2;;/p-2
InChIKeyVOIJMCIZQPTCJM-UHFFFAOYSA-L
XLogP3.31
TPSA36.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms56
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500868.71
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 9-benzyl-2-[[4-[(9-benzyl-7-methoxy-1-methylpyrido[3,4-b]indol-2-ium-2-yl)methyl]phenyl]methyl]-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-[[4-[(9-benzyl-7-methoxy-1-methylpyrido[3,4-b]indol-2-ium-2-yl)methyl]phenyl]methyl]-7-methoxy-1-methylpyrido[3,4-b]indol-2-ium dibromide?
The IUPAC name of 9-benzyl-2-[[4-[(9-benzyl-7-methoxy-1-methylpyrido[3,4-b]indol-2-ium-2-yl)methyl]phenyl]methyl]-7-methoxy-1-methylpyrido[3,4-b]indol-2-ium dibromide (CID 127047029) is 9-benzyl-2-[[4-[(9-benzyl-7-methoxy-1-methylpyrido[3,4-b]indol-2-ium-2-yl)methyl]phenyl]methyl]-7-methoxy-1-methylpyrido[3,4-b]indol-2-ium dibromide.
What is the SMILES notation for 9-benzyl-2-[[4-[(9-benzyl-7-methoxy-1-methylpyrido[3,4-b]indol-2-ium-2-yl)methyl]phenyl]methyl]-7-methoxy-1-methylpyrido[3,4-b]indol-2-ium dibromide?
The canonical SMILES for 9-benzyl-2-[[4-[(9-benzyl-7-methoxy-1-methylpyrido[3,4-b]indol-2-ium-2-yl)methyl]phenyl]methyl]-7-methoxy-1-methylpyrido[3,4-b]indol-2-ium dibromide is COc1ccc2c3cc[n+](Cc4ccc(C[n+]5ccc6c7ccc(OC)cc7n(Cc7ccccc7)c6c5C)cc4)c(C)c3n(Cc3ccccc3)c2c1.[Br-].[Br-].
What is the InChIKey of 9-benzyl-2-[[4-[(9-benzyl-7-methoxy-1-methylpyrido[3,4-b]indol-2-ium-2-yl)methyl]phenyl]methyl]-7-methoxy-1-methylpyrido[3,4-b]indol-2-ium dibromide?
The InChIKey is VOIJMCIZQPTCJM-UHFFFAOYSA-L. The full InChI is InChI=1S/C48H44N4O2.2BrH/c1-33-47-43(41-21-19-39(53-3)27-45(41)51(47)31-35-11-7-5-8-12-35)23-25-49(33)29-37-15-17-38(18-16-37)30-50-26-24-44-42-22-20-40(54-4)28-46(42)52(48(44)34(50)2)32-36-13-9-6-10-14-36;;/h5-28H,29-32H2,1-4H3;2*1H/q+2;;/p-2.
What are the key properties of 9-benzyl-2-[[4-[(9-benzyl-7-methoxy-1-methylpyrido[3,4-b]indol-2-ium-2-yl)methyl]phenyl]methyl]-7-methoxy-1-methylpyrido[3,4-b]indol-2-ium dibromide?
9-benzyl-2-[[4-[(9-benzyl-7-methoxy-1-methylpyrido[3,4-b]indol-2-ium-2-yl)methyl]phenyl]methyl]-7-methoxy-1-methylpyrido[3,4-b]indol-2-ium dibromide has a molecular weight of 868.71 g/mol, XLogP of 3.31, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-benzyl-2-[[4-[(9-benzyl-7-methoxy-1-methylpyrido[3,4-b]indol-2-ium-2-yl)methyl]phenyl]methyl]-7-methoxy-1-methylpyrido[3,4-b]indol-2-ium dibromide is sourced from PubChem (CID 127047029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).