6-chloro-2-[2-[2-(6-chloro-9H-pyrido[3,4-b]indol-2-ium-2-yl)ethoxy]ethyl]-9H-pyrido[3,4-b]indol-2-ium dichloride

C26H22Cl4N4O — CID 25195316

IUPAC6-chloro-2-[2-[2-(6-chloro-9H-pyrido[3,4-b]indol-2-ium-2-yl)ethoxy]ethyl]-9H-pyrido[3,4-b]indol-2-ium dichloride
SMILESClc1ccc2[nH]c3c[n+](CCOCC[n+]4ccc5c(c4)[nH]c4ccc(Cl)cc45)ccc3c2c1.[Cl-].[Cl-]
InChIInChI=1S/C26H20Cl2N4O.2ClH/c27-17-1-3-23-21(13-17)19-5-7-31(15-25(19)29-23)9-11-33-12-10-32-8-6-20-22-14-18(28)2-4-24(22)30-26(20)16-32;;/h1-8,13-16H,9-12H2;2*1H
InChIKeyHIBFZJPVOCCOBJ-UHFFFAOYSA-N
MW548.30 g/mol
LogP-0.44
Rot. Bonds6

About 6-chloro-2-[2-[2-(6-chloro-9H-pyrido[3,4-b]indol-2-ium-2-yl)ethoxy]ethyl]-9H-pyrido[3,4-b]indol-2-ium dichloride

6-chloro-2-[2-[2-(6-chloro-9H-pyrido[3,4-b]indol-2-ium-2-yl)ethoxy]ethyl]-9H-pyrido[3,4-b]indol-2-ium dichloride (PubChem CID 25195316) has the molecular formula C26H22Cl4N4O and a molecular weight of 548.30 g/mol. Its IUPAC name is 6-chloro-2-[2-[2-(6-chloro-9H-pyrido[3,4-b]indol-2-ium-2-yl)ethoxy]ethyl]-9H-pyrido[3,4-b]indol-2-ium dichloride.

Molecular Properties

Compound Name6-chloro-2-[2-[2-(6-chloro-9H-pyrido[3,4-b]indol-2-ium-2-yl)ethoxy]ethyl]-9H-pyrido[3,4-b]indol-2-ium dichloride
PubChem CID25195316
Molecular FormulaC26H22Cl4N4O
Molecular Weight548.30 g/mol
Exact Mass546.05
IUPAC Name6-chloro-2-[2-[2-(6-chloro-9H-pyrido[3,4-b]indol-2-ium-2-yl)ethoxy]ethyl]-9H-pyrido[3,4-b]indol-2-ium dichloride
SMILESClc1ccc2[nH]c3c[n+](CCOCC[n+]4ccc5c(c4)[nH]c4ccc(Cl)cc45)ccc3c2c1.[Cl-].[Cl-]
InChIInChI=1S/C26H20Cl2N4O.2ClH/c27-17-1-3-23-21(13-17)19-5-7-31(15-25(19)29-23)9-11-33-12-10-32-8-6-20-22-14-18(28)2-4-24(22)30-26(20)16-32;;/h1-8,13-16H,9-12H2;2*1H
InChIKeyHIBFZJPVOCCOBJ-UHFFFAOYSA-N
XLogP-0.44
TPSA48.57 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.30
LogP ≤ 5-0.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 6-chloro-2-[2-[2-(6-chloro-9H-pyrido[3,4-b]indol-2-ium-2-yl)ethoxy]ethyl]-9H-pyrido[3,4-b]indol-2-ium dichloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-[2-[2-(6-chloro-9H-pyrido[3,4-b]indol-2-ium-2-yl)ethoxy]ethyl]-9H-pyrido[3,4-b]indol-2-ium dichloride?
The IUPAC name of 6-chloro-2-[2-[2-(6-chloro-9H-pyrido[3,4-b]indol-2-ium-2-yl)ethoxy]ethyl]-9H-pyrido[3,4-b]indol-2-ium dichloride (CID 25195316) is 6-chloro-2-[2-[2-(6-chloro-9H-pyrido[3,4-b]indol-2-ium-2-yl)ethoxy]ethyl]-9H-pyrido[3,4-b]indol-2-ium dichloride.
What is the SMILES notation for 6-chloro-2-[2-[2-(6-chloro-9H-pyrido[3,4-b]indol-2-ium-2-yl)ethoxy]ethyl]-9H-pyrido[3,4-b]indol-2-ium dichloride?
The canonical SMILES for 6-chloro-2-[2-[2-(6-chloro-9H-pyrido[3,4-b]indol-2-ium-2-yl)ethoxy]ethyl]-9H-pyrido[3,4-b]indol-2-ium dichloride is Clc1ccc2[nH]c3c[n+](CCOCC[n+]4ccc5c(c4)[nH]c4ccc(Cl)cc45)ccc3c2c1.[Cl-].[Cl-].
What is the InChIKey of 6-chloro-2-[2-[2-(6-chloro-9H-pyrido[3,4-b]indol-2-ium-2-yl)ethoxy]ethyl]-9H-pyrido[3,4-b]indol-2-ium dichloride?
The InChIKey is HIBFZJPVOCCOBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20Cl2N4O.2ClH/c27-17-1-3-23-21(13-17)19-5-7-31(15-25(19)29-23)9-11-33-12-10-32-8-6-20-22-14-18(28)2-4-24(22)30-26(20)16-32;;/h1-8,13-16H,9-12H2;2*1H.
What are the key properties of 6-chloro-2-[2-[2-(6-chloro-9H-pyrido[3,4-b]indol-2-ium-2-yl)ethoxy]ethyl]-9H-pyrido[3,4-b]indol-2-ium dichloride?
6-chloro-2-[2-[2-(6-chloro-9H-pyrido[3,4-b]indol-2-ium-2-yl)ethoxy]ethyl]-9H-pyrido[3,4-b]indol-2-ium dichloride has a molecular weight of 548.30 g/mol, XLogP of -0.44, 6 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-[2-[2-(6-chloro-9H-pyrido[3,4-b]indol-2-ium-2-yl)ethoxy]ethyl]-9H-pyrido[3,4-b]indol-2-ium dichloride is sourced from PubChem (CID 25195316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).