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

C35H42I2N4 — CID 122186433

IUPAC2-ethyl-5-[9-(2-ethylpyrido[4,3-b]indol-2-ium-5-yl)nonyl]pyrido[4,3-b]indol-2-ium diiodide
SMILESCC[n+]1ccc2c(c1)c1ccccc1n2CCCCCCCCCn1c2ccccc2c2c[n+](CC)ccc21.[I-].[I-]
InChIInChI=1S/C35H42N4.2HI/c1-3-36-24-20-34-30(26-36)28-16-10-12-18-32(28)38(34)22-14-8-6-5-7-9-15-23-39-33-19-13-11-17-29(33)31-27-37(4-2)25-21-35(31)39;;/h10-13,16-21,24-27H,3-9,14-15,22-23H2,1-2H3;2*1H/q+2;;/p-2
InChIKeyNCGXVXAWEHFENJ-UHFFFAOYSA-L
MW772.56 g/mol
LogP1.96
Rot. Bonds12

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

2-ethyl-5-[9-(2-ethylpyrido[4,3-b]indol-2-ium-5-yl)nonyl]pyrido[4,3-b]indol-2-ium diiodide (PubChem CID 122186433) has the molecular formula C35H42I2N4 and a molecular weight of 772.56 g/mol. Its IUPAC name is 2-ethyl-5-[9-(2-ethylpyrido[4,3-b]indol-2-ium-5-yl)nonyl]pyrido[4,3-b]indol-2-ium diiodide.

Molecular Properties

Compound Name2-ethyl-5-[9-(2-ethylpyrido[4,3-b]indol-2-ium-5-yl)nonyl]pyrido[4,3-b]indol-2-ium diiodide
PubChem CID122186433
Molecular FormulaC35H42I2N4
Molecular Weight772.56 g/mol
Exact Mass772.15
IUPAC Name2-ethyl-5-[9-(2-ethylpyrido[4,3-b]indol-2-ium-5-yl)nonyl]pyrido[4,3-b]indol-2-ium diiodide
SMILESCC[n+]1ccc2c(c1)c1ccccc1n2CCCCCCCCCn1c2ccccc2c2c[n+](CC)ccc21.[I-].[I-]
InChIInChI=1S/C35H42N4.2HI/c1-3-36-24-20-34-30(26-36)28-16-10-12-18-32(28)38(34)22-14-8-6-5-7-9-15-23-39-33-19-13-11-17-29(33)31-27-37(4-2)25-21-35(31)39;;/h10-13,16-21,24-27H,3-9,14-15,22-23H2,1-2H3;2*1H/q+2;;/p-2
InChIKeyNCGXVXAWEHFENJ-UHFFFAOYSA-L
XLogP1.96
TPSA17.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500772.56
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-ethyl-5-[9-(2-ethylpyrido[4,3-b]indol-2-ium-5-yl)nonyl]pyrido[4,3-b]indol-2-ium diiodide?
The IUPAC name of 2-ethyl-5-[9-(2-ethylpyrido[4,3-b]indol-2-ium-5-yl)nonyl]pyrido[4,3-b]indol-2-ium diiodide (CID 122186433) is 2-ethyl-5-[9-(2-ethylpyrido[4,3-b]indol-2-ium-5-yl)nonyl]pyrido[4,3-b]indol-2-ium diiodide.
What is the SMILES notation for 2-ethyl-5-[9-(2-ethylpyrido[4,3-b]indol-2-ium-5-yl)nonyl]pyrido[4,3-b]indol-2-ium diiodide?
The canonical SMILES for 2-ethyl-5-[9-(2-ethylpyrido[4,3-b]indol-2-ium-5-yl)nonyl]pyrido[4,3-b]indol-2-ium diiodide is CC[n+]1ccc2c(c1)c1ccccc1n2CCCCCCCCCn1c2ccccc2c2c[n+](CC)ccc21.[I-].[I-].
What is the InChIKey of 2-ethyl-5-[9-(2-ethylpyrido[4,3-b]indol-2-ium-5-yl)nonyl]pyrido[4,3-b]indol-2-ium diiodide?
The InChIKey is NCGXVXAWEHFENJ-UHFFFAOYSA-L. The full InChI is InChI=1S/C35H42N4.2HI/c1-3-36-24-20-34-30(26-36)28-16-10-12-18-32(28)38(34)22-14-8-6-5-7-9-15-23-39-33-19-13-11-17-29(33)31-27-37(4-2)25-21-35(31)39;;/h10-13,16-21,24-27H,3-9,14-15,22-23H2,1-2H3;2*1H/q+2;;/p-2.
What are the key properties of 2-ethyl-5-[9-(2-ethylpyrido[4,3-b]indol-2-ium-5-yl)nonyl]pyrido[4,3-b]indol-2-ium diiodide?
2-ethyl-5-[9-(2-ethylpyrido[4,3-b]indol-2-ium-5-yl)nonyl]pyrido[4,3-b]indol-2-ium diiodide has a molecular weight of 772.56 g/mol, XLogP of 1.96, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-5-[9-(2-ethylpyrido[4,3-b]indol-2-ium-5-yl)nonyl]pyrido[4,3-b]indol-2-ium diiodide is sourced from PubChem (CID 122186433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).