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

C31H34Br2N4O2 — CID 127046504

IUPAC7-methoxy-2-[5-(7-methoxy-1-methyl-9H-pyrido[3,4-b]indol-2-ium-2-yl)pentyl]-1-methyl-9H-pyrido[3,4-b]indol-2-ium dibromide
SMILESCOc1ccc2c(c1)[nH]c1c(C)[n+](CCCCC[n+]3ccc4c([nH]c5cc(OC)ccc54)c3C)ccc12.[Br-].[Br-]
InChIInChI=1S/C31H32N4O2.2BrH/c1-20-30-26(24-10-8-22(36-3)18-28(24)32-30)12-16-34(20)14-6-5-7-15-35-17-13-27-25-11-9-23(37-4)19-29(25)33-31(27)21(35)2;;/h8-13,16-19H,5-7,14-15H2,1-4H3;2*1H
InChIKeyMVXCHCOUCKUAFI-UHFFFAOYSA-N
MW654.45 g/mol
LogP0.04
Rot. Bonds8

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

7-methoxy-2-[5-(7-methoxy-1-methyl-9H-pyrido[3,4-b]indol-2-ium-2-yl)pentyl]-1-methyl-9H-pyrido[3,4-b]indol-2-ium dibromide (PubChem CID 127046504) has the molecular formula C31H34Br2N4O2 and a molecular weight of 654.45 g/mol. Its IUPAC name is 7-methoxy-2-[5-(7-methoxy-1-methyl-9H-pyrido[3,4-b]indol-2-ium-2-yl)pentyl]-1-methyl-9H-pyrido[3,4-b]indol-2-ium dibromide.

Molecular Properties

Compound Name7-methoxy-2-[5-(7-methoxy-1-methyl-9H-pyrido[3,4-b]indol-2-ium-2-yl)pentyl]-1-methyl-9H-pyrido[3,4-b]indol-2-ium dibromide
PubChem CID127046504
Molecular FormulaC31H34Br2N4O2
Molecular Weight654.45 g/mol
Exact Mass652.10
IUPAC Name7-methoxy-2-[5-(7-methoxy-1-methyl-9H-pyrido[3,4-b]indol-2-ium-2-yl)pentyl]-1-methyl-9H-pyrido[3,4-b]indol-2-ium dibromide
SMILESCOc1ccc2c(c1)[nH]c1c(C)[n+](CCCCC[n+]3ccc4c([nH]c5cc(OC)ccc54)c3C)ccc12.[Br-].[Br-]
InChIInChI=1S/C31H32N4O2.2BrH/c1-20-30-26(24-10-8-22(36-3)18-28(24)32-30)12-16-34(20)14-6-5-7-15-35-17-13-27-25-11-9-23(37-4)19-29(25)33-31(27)21(35)2;;/h8-13,16-19H,5-7,14-15H2,1-4H3;2*1H
InChIKeyMVXCHCOUCKUAFI-UHFFFAOYSA-N
XLogP0.04
TPSA57.80 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500654.45
LogP ≤ 50.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-methoxy-2-[5-(7-methoxy-1-methyl-9H-pyrido[3,4-b]indol-2-ium-2-yl)pentyl]-1-methyl-9H-pyrido[3,4-b]indol-2-ium dibromide?
The IUPAC name of 7-methoxy-2-[5-(7-methoxy-1-methyl-9H-pyrido[3,4-b]indol-2-ium-2-yl)pentyl]-1-methyl-9H-pyrido[3,4-b]indol-2-ium dibromide (CID 127046504) is 7-methoxy-2-[5-(7-methoxy-1-methyl-9H-pyrido[3,4-b]indol-2-ium-2-yl)pentyl]-1-methyl-9H-pyrido[3,4-b]indol-2-ium dibromide.
What is the SMILES notation for 7-methoxy-2-[5-(7-methoxy-1-methyl-9H-pyrido[3,4-b]indol-2-ium-2-yl)pentyl]-1-methyl-9H-pyrido[3,4-b]indol-2-ium dibromide?
The canonical SMILES for 7-methoxy-2-[5-(7-methoxy-1-methyl-9H-pyrido[3,4-b]indol-2-ium-2-yl)pentyl]-1-methyl-9H-pyrido[3,4-b]indol-2-ium dibromide is COc1ccc2c(c1)[nH]c1c(C)[n+](CCCCC[n+]3ccc4c([nH]c5cc(OC)ccc54)c3C)ccc12.[Br-].[Br-].
What is the InChIKey of 7-methoxy-2-[5-(7-methoxy-1-methyl-9H-pyrido[3,4-b]indol-2-ium-2-yl)pentyl]-1-methyl-9H-pyrido[3,4-b]indol-2-ium dibromide?
The InChIKey is MVXCHCOUCKUAFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N4O2.2BrH/c1-20-30-26(24-10-8-22(36-3)18-28(24)32-30)12-16-34(20)14-6-5-7-15-35-17-13-27-25-11-9-23(37-4)19-29(25)33-31(27)21(35)2;;/h8-13,16-19H,5-7,14-15H2,1-4H3;2*1H.
What are the key properties of 7-methoxy-2-[5-(7-methoxy-1-methyl-9H-pyrido[3,4-b]indol-2-ium-2-yl)pentyl]-1-methyl-9H-pyrido[3,4-b]indol-2-ium dibromide?
7-methoxy-2-[5-(7-methoxy-1-methyl-9H-pyrido[3,4-b]indol-2-ium-2-yl)pentyl]-1-methyl-9H-pyrido[3,4-b]indol-2-ium dibromide has a molecular weight of 654.45 g/mol, XLogP of 0.04, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methoxy-2-[5-(7-methoxy-1-methyl-9H-pyrido[3,4-b]indol-2-ium-2-yl)pentyl]-1-methyl-9H-pyrido[3,4-b]indol-2-ium dibromide is sourced from PubChem (CID 127046504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).