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

C30H32Br2N4O2 — CID 127046332

IUPAC7-methoxy-2-[4-(7-methoxy-1-methyl-9H-pyrido[3,4-b]indol-2-ium-2-yl)butyl]-1-methyl-9H-pyrido[3,4-b]indol-2-ium dibromide
SMILESCOc1ccc2c(c1)[nH]c1c(C)[n+](CCCC[n+]3ccc4c([nH]c5cc(OC)ccc54)c3C)ccc12.[Br-].[Br-]
InChIInChI=1S/C30H30N4O2.2BrH/c1-19-29-25(23-9-7-21(35-3)17-27(23)31-29)11-15-33(19)13-5-6-14-34-16-12-26-24-10-8-22(36-4)18-28(24)32-30(26)20(34)2;;/h7-12,15-18H,5-6,13-14H2,1-4H3;2*1H
InChIKeySMTNQCZNHSONOH-UHFFFAOYSA-N
MW640.42 g/mol
LogP-0.35
Rot. Bonds7

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

7-methoxy-2-[4-(7-methoxy-1-methyl-9H-pyrido[3,4-b]indol-2-ium-2-yl)butyl]-1-methyl-9H-pyrido[3,4-b]indol-2-ium dibromide (PubChem CID 127046332) has the molecular formula C30H32Br2N4O2 and a molecular weight of 640.42 g/mol. Its IUPAC name is 7-methoxy-2-[4-(7-methoxy-1-methyl-9H-pyrido[3,4-b]indol-2-ium-2-yl)butyl]-1-methyl-9H-pyrido[3,4-b]indol-2-ium dibromide.

Molecular Properties

Compound Name7-methoxy-2-[4-(7-methoxy-1-methyl-9H-pyrido[3,4-b]indol-2-ium-2-yl)butyl]-1-methyl-9H-pyrido[3,4-b]indol-2-ium dibromide
PubChem CID127046332
Molecular FormulaC30H32Br2N4O2
Molecular Weight640.42 g/mol
Exact Mass638.09
IUPAC Name7-methoxy-2-[4-(7-methoxy-1-methyl-9H-pyrido[3,4-b]indol-2-ium-2-yl)butyl]-1-methyl-9H-pyrido[3,4-b]indol-2-ium dibromide
SMILESCOc1ccc2c(c1)[nH]c1c(C)[n+](CCCC[n+]3ccc4c([nH]c5cc(OC)ccc54)c3C)ccc12.[Br-].[Br-]
InChIInChI=1S/C30H30N4O2.2BrH/c1-19-29-25(23-9-7-21(35-3)17-27(23)31-29)11-15-33(19)13-5-6-14-34-16-12-26-24-10-8-22(36-4)18-28(24)32-30(26)20(34)2;;/h7-12,15-18H,5-6,13-14H2,1-4H3;2*1H
InChIKeySMTNQCZNHSONOH-UHFFFAOYSA-N
XLogP-0.35
TPSA57.80 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500640.42
LogP ≤ 5-0.35
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-[4-(7-methoxy-1-methyl-9H-pyrido[3,4-b]indol-2-ium-2-yl)butyl]-1-methyl-9H-pyrido[3,4-b]indol-2-ium dibromide?
The IUPAC name of 7-methoxy-2-[4-(7-methoxy-1-methyl-9H-pyrido[3,4-b]indol-2-ium-2-yl)butyl]-1-methyl-9H-pyrido[3,4-b]indol-2-ium dibromide (CID 127046332) is 7-methoxy-2-[4-(7-methoxy-1-methyl-9H-pyrido[3,4-b]indol-2-ium-2-yl)butyl]-1-methyl-9H-pyrido[3,4-b]indol-2-ium dibromide.
What is the SMILES notation for 7-methoxy-2-[4-(7-methoxy-1-methyl-9H-pyrido[3,4-b]indol-2-ium-2-yl)butyl]-1-methyl-9H-pyrido[3,4-b]indol-2-ium dibromide?
The canonical SMILES for 7-methoxy-2-[4-(7-methoxy-1-methyl-9H-pyrido[3,4-b]indol-2-ium-2-yl)butyl]-1-methyl-9H-pyrido[3,4-b]indol-2-ium dibromide is COc1ccc2c(c1)[nH]c1c(C)[n+](CCCC[n+]3ccc4c([nH]c5cc(OC)ccc54)c3C)ccc12.[Br-].[Br-].
What is the InChIKey of 7-methoxy-2-[4-(7-methoxy-1-methyl-9H-pyrido[3,4-b]indol-2-ium-2-yl)butyl]-1-methyl-9H-pyrido[3,4-b]indol-2-ium dibromide?
The InChIKey is SMTNQCZNHSONOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N4O2.2BrH/c1-19-29-25(23-9-7-21(35-3)17-27(23)31-29)11-15-33(19)13-5-6-14-34-16-12-26-24-10-8-22(36-4)18-28(24)32-30(26)20(34)2;;/h7-12,15-18H,5-6,13-14H2,1-4H3;2*1H.
What are the key properties of 7-methoxy-2-[4-(7-methoxy-1-methyl-9H-pyrido[3,4-b]indol-2-ium-2-yl)butyl]-1-methyl-9H-pyrido[3,4-b]indol-2-ium dibromide?
7-methoxy-2-[4-(7-methoxy-1-methyl-9H-pyrido[3,4-b]indol-2-ium-2-yl)butyl]-1-methyl-9H-pyrido[3,4-b]indol-2-ium dibromide has a molecular weight of 640.42 g/mol, XLogP of -0.35, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methoxy-2-[4-(7-methoxy-1-methyl-9H-pyrido[3,4-b]indol-2-ium-2-yl)butyl]-1-methyl-9H-pyrido[3,4-b]indol-2-ium dibromide is sourced from PubChem (CID 127046332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).