2-[2-[2-[2-[2-(9H-pyrido[3,4-b]indol-2-ium-2-yl)ethoxy]ethoxy]ethoxy]ethyl]-9H-pyrido[3,4-b]indol-2-ium dibromide

C30H32Br2N4O3 — CID 46222226

IUPAC2-[2-[2-[2-[2-(9H-pyrido[3,4-b]indol-2-ium-2-yl)ethoxy]ethoxy]ethoxy]ethyl]-9H-pyrido[3,4-b]indol-2-ium dibromide
SMILES[Br-].[Br-].c1ccc2c(c1)[nH]c1c[n+](CCOCCOCCOCC[n+]3ccc4c(c3)[nH]c3ccccc34)ccc12
InChIInChI=1S/C30H30N4O3.2BrH/c1-3-7-27-23(5-1)25-9-11-33(21-29(25)31-27)13-15-35-17-19-37-20-18-36-16-14-34-12-10-26-24-6-2-4-8-28(24)32-30(26)22-34;;/h1-12,21-22H,13-20H2;2*1H
InChIKeyFBCVLAOMAQDOQO-UHFFFAOYSA-N
MW656.42 g/mol
LogP-1.71
Rot. Bonds12

About 2-[2-[2-[2-[2-(9H-pyrido[3,4-b]indol-2-ium-2-yl)ethoxy]ethoxy]ethoxy]ethyl]-9H-pyrido[3,4-b]indol-2-ium dibromide

2-[2-[2-[2-[2-(9H-pyrido[3,4-b]indol-2-ium-2-yl)ethoxy]ethoxy]ethoxy]ethyl]-9H-pyrido[3,4-b]indol-2-ium dibromide (PubChem CID 46222226) has the molecular formula C30H32Br2N4O3 and a molecular weight of 656.42 g/mol. Its IUPAC name is 2-[2-[2-[2-[2-(9H-pyrido[3,4-b]indol-2-ium-2-yl)ethoxy]ethoxy]ethoxy]ethyl]-9H-pyrido[3,4-b]indol-2-ium dibromide.

Molecular Properties

Compound Name2-[2-[2-[2-[2-(9H-pyrido[3,4-b]indol-2-ium-2-yl)ethoxy]ethoxy]ethoxy]ethyl]-9H-pyrido[3,4-b]indol-2-ium dibromide
PubChem CID46222226
Molecular FormulaC30H32Br2N4O3
Molecular Weight656.42 g/mol
Exact Mass654.08
IUPAC Name2-[2-[2-[2-[2-(9H-pyrido[3,4-b]indol-2-ium-2-yl)ethoxy]ethoxy]ethoxy]ethyl]-9H-pyrido[3,4-b]indol-2-ium dibromide
SMILES[Br-].[Br-].c1ccc2c(c1)[nH]c1c[n+](CCOCCOCCOCC[n+]3ccc4c(c3)[nH]c3ccccc34)ccc12
InChIInChI=1S/C30H30N4O3.2BrH/c1-3-7-27-23(5-1)25-9-11-33(21-29(25)31-27)13-15-35-17-19-37-20-18-36-16-14-34-12-10-26-24-6-2-4-8-28(24)32-30(26)22-34;;/h1-12,21-22H,13-20H2;2*1H
InChIKeyFBCVLAOMAQDOQO-UHFFFAOYSA-N
XLogP-1.71
TPSA67.03 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500656.42
LogP ≤ 5-1.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[2-[2-[2-[2-(9H-pyrido[3,4-b]indol-2-ium-2-yl)ethoxy]ethoxy]ethoxy]ethyl]-9H-pyrido[3,4-b]indol-2-ium dibromide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[2-[2-(9H-pyrido[3,4-b]indol-2-ium-2-yl)ethoxy]ethoxy]ethoxy]ethyl]-9H-pyrido[3,4-b]indol-2-ium dibromide?
The IUPAC name of 2-[2-[2-[2-[2-(9H-pyrido[3,4-b]indol-2-ium-2-yl)ethoxy]ethoxy]ethoxy]ethyl]-9H-pyrido[3,4-b]indol-2-ium dibromide (CID 46222226) is 2-[2-[2-[2-[2-(9H-pyrido[3,4-b]indol-2-ium-2-yl)ethoxy]ethoxy]ethoxy]ethyl]-9H-pyrido[3,4-b]indol-2-ium dibromide.
What is the SMILES notation for 2-[2-[2-[2-[2-(9H-pyrido[3,4-b]indol-2-ium-2-yl)ethoxy]ethoxy]ethoxy]ethyl]-9H-pyrido[3,4-b]indol-2-ium dibromide?
The canonical SMILES for 2-[2-[2-[2-[2-(9H-pyrido[3,4-b]indol-2-ium-2-yl)ethoxy]ethoxy]ethoxy]ethyl]-9H-pyrido[3,4-b]indol-2-ium dibromide is [Br-].[Br-].c1ccc2c(c1)[nH]c1c[n+](CCOCCOCCOCC[n+]3ccc4c(c3)[nH]c3ccccc34)ccc12.
What is the InChIKey of 2-[2-[2-[2-[2-(9H-pyrido[3,4-b]indol-2-ium-2-yl)ethoxy]ethoxy]ethoxy]ethyl]-9H-pyrido[3,4-b]indol-2-ium dibromide?
The InChIKey is FBCVLAOMAQDOQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N4O3.2BrH/c1-3-7-27-23(5-1)25-9-11-33(21-29(25)31-27)13-15-35-17-19-37-20-18-36-16-14-34-12-10-26-24-6-2-4-8-28(24)32-30(26)22-34;;/h1-12,21-22H,13-20H2;2*1H.
What are the key properties of 2-[2-[2-[2-[2-(9H-pyrido[3,4-b]indol-2-ium-2-yl)ethoxy]ethoxy]ethoxy]ethyl]-9H-pyrido[3,4-b]indol-2-ium dibromide?
2-[2-[2-[2-[2-(9H-pyrido[3,4-b]indol-2-ium-2-yl)ethoxy]ethoxy]ethoxy]ethyl]-9H-pyrido[3,4-b]indol-2-ium dibromide has a molecular weight of 656.42 g/mol, XLogP of -1.71, 12 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[2-[2-(9H-pyrido[3,4-b]indol-2-ium-2-yl)ethoxy]ethoxy]ethoxy]ethyl]-9H-pyrido[3,4-b]indol-2-ium dibromide is sourced from PubChem (CID 46222226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).