9-benzyl-2-[5-(9-benzyl-7-methoxy-1-methylpyrido[3,4-b]indol-2-ium-2-yl)pentyl]-7-methoxy-1-methylpyrido[3,4-b]indol-2-ium dibromide

C45H46Br2N4O2 — CID 127046886

IUPAC9-benzyl-2-[5-(9-benzyl-7-methoxy-1-methylpyrido[3,4-b]indol-2-ium-2-yl)pentyl]-7-methoxy-1-methylpyrido[3,4-b]indol-2-ium dibromide
SMILESCOc1ccc2c3cc[n+](CCCCC[n+]4ccc5c6ccc(OC)cc6n(Cc6ccccc6)c5c4C)c(C)c3n(Cc3ccccc3)c2c1.[Br-].[Br-]
InChIInChI=1S/C45H46N4O2.2BrH/c1-32-44-40(38-20-18-36(50-3)28-42(38)48(44)30-34-14-8-5-9-15-34)22-26-46(32)24-12-7-13-25-47-27-23-41-39-21-19-37(51-4)29-43(39)49(45(41)33(47)2)31-35-16-10-6-11-17-35;;/h5-6,8-11,14-23,26-29H,7,12-13,24-25,30-31H2,1-4H3;2*1H/q+2;;/p-2
InChIKeySDAVAARRPJHKLW-UHFFFAOYSA-L
MW834.70 g/mol
LogP3.09
Rot. Bonds12

About 9-benzyl-2-[5-(9-benzyl-7-methoxy-1-methylpyrido[3,4-b]indol-2-ium-2-yl)pentyl]-7-methoxy-1-methylpyrido[3,4-b]indol-2-ium dibromide

9-benzyl-2-[5-(9-benzyl-7-methoxy-1-methylpyrido[3,4-b]indol-2-ium-2-yl)pentyl]-7-methoxy-1-methylpyrido[3,4-b]indol-2-ium dibromide (PubChem CID 127046886) has the molecular formula C45H46Br2N4O2 and a molecular weight of 834.70 g/mol. Its IUPAC name is 9-benzyl-2-[5-(9-benzyl-7-methoxy-1-methylpyrido[3,4-b]indol-2-ium-2-yl)pentyl]-7-methoxy-1-methylpyrido[3,4-b]indol-2-ium dibromide.

Molecular Properties

Compound Name9-benzyl-2-[5-(9-benzyl-7-methoxy-1-methylpyrido[3,4-b]indol-2-ium-2-yl)pentyl]-7-methoxy-1-methylpyrido[3,4-b]indol-2-ium dibromide
PubChem CID127046886
Molecular FormulaC45H46Br2N4O2
Molecular Weight834.70 g/mol
Exact Mass832.20
IUPAC Name9-benzyl-2-[5-(9-benzyl-7-methoxy-1-methylpyrido[3,4-b]indol-2-ium-2-yl)pentyl]-7-methoxy-1-methylpyrido[3,4-b]indol-2-ium dibromide
SMILESCOc1ccc2c3cc[n+](CCCCC[n+]4ccc5c6ccc(OC)cc6n(Cc6ccccc6)c5c4C)c(C)c3n(Cc3ccccc3)c2c1.[Br-].[Br-]
InChIInChI=1S/C45H46N4O2.2BrH/c1-32-44-40(38-20-18-36(50-3)28-42(38)48(44)30-34-14-8-5-9-15-34)22-26-46(32)24-12-7-13-25-47-27-23-41-39-21-19-37(51-4)29-43(39)49(45(41)33(47)2)31-35-16-10-6-11-17-35;;/h5-6,8-11,14-23,26-29H,7,12-13,24-25,30-31H2,1-4H3;2*1H/q+2;;/p-2
InChIKeySDAVAARRPJHKLW-UHFFFAOYSA-L
XLogP3.09
TPSA36.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms53
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500834.70
LogP ≤ 53.09
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-[5-(9-benzyl-7-methoxy-1-methylpyrido[3,4-b]indol-2-ium-2-yl)pentyl]-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-[5-(9-benzyl-7-methoxy-1-methylpyrido[3,4-b]indol-2-ium-2-yl)pentyl]-7-methoxy-1-methylpyrido[3,4-b]indol-2-ium dibromide?
The IUPAC name of 9-benzyl-2-[5-(9-benzyl-7-methoxy-1-methylpyrido[3,4-b]indol-2-ium-2-yl)pentyl]-7-methoxy-1-methylpyrido[3,4-b]indol-2-ium dibromide (CID 127046886) is 9-benzyl-2-[5-(9-benzyl-7-methoxy-1-methylpyrido[3,4-b]indol-2-ium-2-yl)pentyl]-7-methoxy-1-methylpyrido[3,4-b]indol-2-ium dibromide.
What is the SMILES notation for 9-benzyl-2-[5-(9-benzyl-7-methoxy-1-methylpyrido[3,4-b]indol-2-ium-2-yl)pentyl]-7-methoxy-1-methylpyrido[3,4-b]indol-2-ium dibromide?
The canonical SMILES for 9-benzyl-2-[5-(9-benzyl-7-methoxy-1-methylpyrido[3,4-b]indol-2-ium-2-yl)pentyl]-7-methoxy-1-methylpyrido[3,4-b]indol-2-ium dibromide is COc1ccc2c3cc[n+](CCCCC[n+]4ccc5c6ccc(OC)cc6n(Cc6ccccc6)c5c4C)c(C)c3n(Cc3ccccc3)c2c1.[Br-].[Br-].
What is the InChIKey of 9-benzyl-2-[5-(9-benzyl-7-methoxy-1-methylpyrido[3,4-b]indol-2-ium-2-yl)pentyl]-7-methoxy-1-methylpyrido[3,4-b]indol-2-ium dibromide?
The InChIKey is SDAVAARRPJHKLW-UHFFFAOYSA-L. The full InChI is InChI=1S/C45H46N4O2.2BrH/c1-32-44-40(38-20-18-36(50-3)28-42(38)48(44)30-34-14-8-5-9-15-34)22-26-46(32)24-12-7-13-25-47-27-23-41-39-21-19-37(51-4)29-43(39)49(45(41)33(47)2)31-35-16-10-6-11-17-35;;/h5-6,8-11,14-23,26-29H,7,12-13,24-25,30-31H2,1-4H3;2*1H/q+2;;/p-2.
What are the key properties of 9-benzyl-2-[5-(9-benzyl-7-methoxy-1-methylpyrido[3,4-b]indol-2-ium-2-yl)pentyl]-7-methoxy-1-methylpyrido[3,4-b]indol-2-ium dibromide?
9-benzyl-2-[5-(9-benzyl-7-methoxy-1-methylpyrido[3,4-b]indol-2-ium-2-yl)pentyl]-7-methoxy-1-methylpyrido[3,4-b]indol-2-ium dibromide has a molecular weight of 834.70 g/mol, XLogP of 3.09, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-benzyl-2-[5-(9-benzyl-7-methoxy-1-methylpyrido[3,4-b]indol-2-ium-2-yl)pentyl]-7-methoxy-1-methylpyrido[3,4-b]indol-2-ium dibromide is sourced from PubChem (CID 127046886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).