6-methoxy-2-[5-(6-methoxy-9H-pyrido[3,4-b]indol-2-ium-2-yl)pentyl]-9H-pyrido[3,4-b]indol-2-ium dibromide

C29H30Br2N4O2 — CID 46222675

IUPAC6-methoxy-2-[5-(6-methoxy-9H-pyrido[3,4-b]indol-2-ium-2-yl)pentyl]-9H-pyrido[3,4-b]indol-2-ium dibromide
SMILESCOc1ccc2[nH]c3c[n+](CCCCC[n+]4ccc5c(c4)[nH]c4ccc(OC)cc45)ccc3c2c1.[Br-].[Br-]
InChIInChI=1S/C29H28N4O2.2BrH/c1-34-20-6-8-26-24(16-20)22-10-14-32(18-28(22)30-26)12-4-3-5-13-33-15-11-23-25-17-21(35-2)7-9-27(25)31-29(23)19-33;;/h6-11,14-19H,3-5,12-13H2,1-2H3;2*1H
InChIKeyYVHBEBMQSQQOGN-UHFFFAOYSA-N
MW626.39 g/mol
LogP-0.57
Rot. Bonds8

About 6-methoxy-2-[5-(6-methoxy-9H-pyrido[3,4-b]indol-2-ium-2-yl)pentyl]-9H-pyrido[3,4-b]indol-2-ium dibromide

6-methoxy-2-[5-(6-methoxy-9H-pyrido[3,4-b]indol-2-ium-2-yl)pentyl]-9H-pyrido[3,4-b]indol-2-ium dibromide (PubChem CID 46222675) has the molecular formula C29H30Br2N4O2 and a molecular weight of 626.39 g/mol. Its IUPAC name is 6-methoxy-2-[5-(6-methoxy-9H-pyrido[3,4-b]indol-2-ium-2-yl)pentyl]-9H-pyrido[3,4-b]indol-2-ium dibromide.

Molecular Properties

Compound Name6-methoxy-2-[5-(6-methoxy-9H-pyrido[3,4-b]indol-2-ium-2-yl)pentyl]-9H-pyrido[3,4-b]indol-2-ium dibromide
PubChem CID46222675
Molecular FormulaC29H30Br2N4O2
Molecular Weight626.39 g/mol
Exact Mass624.07
IUPAC Name6-methoxy-2-[5-(6-methoxy-9H-pyrido[3,4-b]indol-2-ium-2-yl)pentyl]-9H-pyrido[3,4-b]indol-2-ium dibromide
SMILESCOc1ccc2[nH]c3c[n+](CCCCC[n+]4ccc5c(c4)[nH]c4ccc(OC)cc45)ccc3c2c1.[Br-].[Br-]
InChIInChI=1S/C29H28N4O2.2BrH/c1-34-20-6-8-26-24(16-20)22-10-14-32(18-28(22)30-26)12-4-3-5-13-33-15-11-23-25-17-21(35-2)7-9-27(25)31-29(23)19-33;;/h6-11,14-19H,3-5,12-13H2,1-2H3;2*1H
InChIKeyYVHBEBMQSQQOGN-UHFFFAOYSA-N
XLogP-0.57
TPSA57.80 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500626.39
LogP ≤ 5-0.57
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 6-methoxy-2-[5-(6-methoxy-9H-pyrido[3,4-b]indol-2-ium-2-yl)pentyl]-9H-pyrido[3,4-b]indol-2-ium dibromide?
The IUPAC name of 6-methoxy-2-[5-(6-methoxy-9H-pyrido[3,4-b]indol-2-ium-2-yl)pentyl]-9H-pyrido[3,4-b]indol-2-ium dibromide (CID 46222675) is 6-methoxy-2-[5-(6-methoxy-9H-pyrido[3,4-b]indol-2-ium-2-yl)pentyl]-9H-pyrido[3,4-b]indol-2-ium dibromide.
What is the SMILES notation for 6-methoxy-2-[5-(6-methoxy-9H-pyrido[3,4-b]indol-2-ium-2-yl)pentyl]-9H-pyrido[3,4-b]indol-2-ium dibromide?
The canonical SMILES for 6-methoxy-2-[5-(6-methoxy-9H-pyrido[3,4-b]indol-2-ium-2-yl)pentyl]-9H-pyrido[3,4-b]indol-2-ium dibromide is COc1ccc2[nH]c3c[n+](CCCCC[n+]4ccc5c(c4)[nH]c4ccc(OC)cc45)ccc3c2c1.[Br-].[Br-].
What is the InChIKey of 6-methoxy-2-[5-(6-methoxy-9H-pyrido[3,4-b]indol-2-ium-2-yl)pentyl]-9H-pyrido[3,4-b]indol-2-ium dibromide?
The InChIKey is YVHBEBMQSQQOGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N4O2.2BrH/c1-34-20-6-8-26-24(16-20)22-10-14-32(18-28(22)30-26)12-4-3-5-13-33-15-11-23-25-17-21(35-2)7-9-27(25)31-29(23)19-33;;/h6-11,14-19H,3-5,12-13H2,1-2H3;2*1H.
What are the key properties of 6-methoxy-2-[5-(6-methoxy-9H-pyrido[3,4-b]indol-2-ium-2-yl)pentyl]-9H-pyrido[3,4-b]indol-2-ium dibromide?
6-methoxy-2-[5-(6-methoxy-9H-pyrido[3,4-b]indol-2-ium-2-yl)pentyl]-9H-pyrido[3,4-b]indol-2-ium dibromide has a molecular weight of 626.39 g/mol, XLogP of -0.57, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxy-2-[5-(6-methoxy-9H-pyrido[3,4-b]indol-2-ium-2-yl)pentyl]-9H-pyrido[3,4-b]indol-2-ium dibromide is sourced from PubChem (CID 46222675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).