2-[5-[9-[2-(2-hydroxyethyl)pyrido[4,3-b]indol-2-ium-5-yl]nonyl]pyrido[4,3-b]indol-2-ium-2-yl]ethanol diiodide

C35H42I2N4O2 — CID 122186435

IUPAC2-[5-[9-[2-(2-hydroxyethyl)pyrido[4,3-b]indol-2-ium-5-yl]nonyl]pyrido[4,3-b]indol-2-ium-2-yl]ethanol diiodide
SMILESOCC[n+]1ccc2c(c1)c1ccccc1n2CCCCCCCCCn1c2ccccc2c2c[n+](CCO)ccc21.[I-].[I-]
InChIInChI=1S/C35H42N4O2.2HI/c40-24-22-36-20-16-34-30(26-36)28-12-6-8-14-32(28)38(34)18-10-4-2-1-3-5-11-19-39-33-15-9-7-13-29(33)31-27-37(23-25-41)21-17-35(31)39;;/h6-9,12-17,20-21,26-27,40-41H,1-5,10-11,18-19,22-25H2;2*1H/q+2;;/p-2
InChIKeyPMUWDIDEHFRKTL-UHFFFAOYSA-L
MW804.56 g/mol
LogP-0.10
Rot. Bonds14

About 2-[5-[9-[2-(2-hydroxyethyl)pyrido[4,3-b]indol-2-ium-5-yl]nonyl]pyrido[4,3-b]indol-2-ium-2-yl]ethanol diiodide

2-[5-[9-[2-(2-hydroxyethyl)pyrido[4,3-b]indol-2-ium-5-yl]nonyl]pyrido[4,3-b]indol-2-ium-2-yl]ethanol diiodide (PubChem CID 122186435) has the molecular formula C35H42I2N4O2 and a molecular weight of 804.56 g/mol. Its IUPAC name is 2-[5-[9-[2-(2-hydroxyethyl)pyrido[4,3-b]indol-2-ium-5-yl]nonyl]pyrido[4,3-b]indol-2-ium-2-yl]ethanol diiodide.

Molecular Properties

Compound Name2-[5-[9-[2-(2-hydroxyethyl)pyrido[4,3-b]indol-2-ium-5-yl]nonyl]pyrido[4,3-b]indol-2-ium-2-yl]ethanol diiodide
PubChem CID122186435
Molecular FormulaC35H42I2N4O2
Molecular Weight804.56 g/mol
Exact Mass804.14
IUPAC Name2-[5-[9-[2-(2-hydroxyethyl)pyrido[4,3-b]indol-2-ium-5-yl]nonyl]pyrido[4,3-b]indol-2-ium-2-yl]ethanol diiodide
SMILESOCC[n+]1ccc2c(c1)c1ccccc1n2CCCCCCCCCn1c2ccccc2c2c[n+](CCO)ccc21.[I-].[I-]
InChIInChI=1S/C35H42N4O2.2HI/c40-24-22-36-20-16-34-30(26-36)28-12-6-8-14-32(28)38(34)18-10-4-2-1-3-5-11-19-39-33-15-9-7-13-29(33)31-27-37(23-25-41)21-17-35(31)39;;/h6-9,12-17,20-21,26-27,40-41H,1-5,10-11,18-19,22-25H2;2*1H/q+2;;/p-2
InChIKeyPMUWDIDEHFRKTL-UHFFFAOYSA-L
XLogP-0.10
TPSA58.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500804.56
LogP ≤ 5-0.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[9-[2-(2-hydroxyethyl)pyrido[4,3-b]indol-2-ium-5-yl]nonyl]pyrido[4,3-b]indol-2-ium-2-yl]ethanol diiodide?
The IUPAC name of 2-[5-[9-[2-(2-hydroxyethyl)pyrido[4,3-b]indol-2-ium-5-yl]nonyl]pyrido[4,3-b]indol-2-ium-2-yl]ethanol diiodide (CID 122186435) is 2-[5-[9-[2-(2-hydroxyethyl)pyrido[4,3-b]indol-2-ium-5-yl]nonyl]pyrido[4,3-b]indol-2-ium-2-yl]ethanol diiodide.
What is the SMILES notation for 2-[5-[9-[2-(2-hydroxyethyl)pyrido[4,3-b]indol-2-ium-5-yl]nonyl]pyrido[4,3-b]indol-2-ium-2-yl]ethanol diiodide?
The canonical SMILES for 2-[5-[9-[2-(2-hydroxyethyl)pyrido[4,3-b]indol-2-ium-5-yl]nonyl]pyrido[4,3-b]indol-2-ium-2-yl]ethanol diiodide is OCC[n+]1ccc2c(c1)c1ccccc1n2CCCCCCCCCn1c2ccccc2c2c[n+](CCO)ccc21.[I-].[I-].
What is the InChIKey of 2-[5-[9-[2-(2-hydroxyethyl)pyrido[4,3-b]indol-2-ium-5-yl]nonyl]pyrido[4,3-b]indol-2-ium-2-yl]ethanol diiodide?
The InChIKey is PMUWDIDEHFRKTL-UHFFFAOYSA-L. The full InChI is InChI=1S/C35H42N4O2.2HI/c40-24-22-36-20-16-34-30(26-36)28-12-6-8-14-32(28)38(34)18-10-4-2-1-3-5-11-19-39-33-15-9-7-13-29(33)31-27-37(23-25-41)21-17-35(31)39;;/h6-9,12-17,20-21,26-27,40-41H,1-5,10-11,18-19,22-25H2;2*1H/q+2;;/p-2.
What are the key properties of 2-[5-[9-[2-(2-hydroxyethyl)pyrido[4,3-b]indol-2-ium-5-yl]nonyl]pyrido[4,3-b]indol-2-ium-2-yl]ethanol diiodide?
2-[5-[9-[2-(2-hydroxyethyl)pyrido[4,3-b]indol-2-ium-5-yl]nonyl]pyrido[4,3-b]indol-2-ium-2-yl]ethanol diiodide has a molecular weight of 804.56 g/mol, XLogP of -0.10, 14 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[9-[2-(2-hydroxyethyl)pyrido[4,3-b]indol-2-ium-5-yl]nonyl]pyrido[4,3-b]indol-2-ium-2-yl]ethanol diiodide is sourced from PubChem (CID 122186435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).