2-methyl-5-[6-(2-methylpyrido[4,3-b]indol-2-ium-5-yl)hexyl]pyrido[4,3-b]indol-2-ium diiodide

C30H32I2N4 — CID 122186423

IUPAC2-methyl-5-[6-(2-methylpyrido[4,3-b]indol-2-ium-5-yl)hexyl]pyrido[4,3-b]indol-2-ium diiodide
SMILESC[n+]1ccc2c(c1)c1ccccc1n2CCCCCCn1c2ccccc2c2c[n+](C)ccc21.[I-].[I-]
InChIInChI=1S/C30H32N4.2HI/c1-31-19-15-29-25(21-31)23-11-5-7-13-27(23)33(29)17-9-3-4-10-18-34-28-14-8-6-12-24(28)26-22-32(2)20-16-30(26)34;;/h5-8,11-16,19-22H,3-4,9-10,17-18H2,1-2H3;2*1H/q+2;;/p-2
InChIKeyHVLBRSNGGVLOEK-UHFFFAOYSA-L
MW702.42 g/mol
LogP-0.18
Rot. Bonds7

About 2-methyl-5-[6-(2-methylpyrido[4,3-b]indol-2-ium-5-yl)hexyl]pyrido[4,3-b]indol-2-ium diiodide

2-methyl-5-[6-(2-methylpyrido[4,3-b]indol-2-ium-5-yl)hexyl]pyrido[4,3-b]indol-2-ium diiodide (PubChem CID 122186423) has the molecular formula C30H32I2N4 and a molecular weight of 702.42 g/mol. Its IUPAC name is 2-methyl-5-[6-(2-methylpyrido[4,3-b]indol-2-ium-5-yl)hexyl]pyrido[4,3-b]indol-2-ium diiodide.

Molecular Properties

Compound Name2-methyl-5-[6-(2-methylpyrido[4,3-b]indol-2-ium-5-yl)hexyl]pyrido[4,3-b]indol-2-ium diiodide
PubChem CID122186423
Molecular FormulaC30H32I2N4
Molecular Weight702.42 g/mol
Exact Mass702.07
IUPAC Name2-methyl-5-[6-(2-methylpyrido[4,3-b]indol-2-ium-5-yl)hexyl]pyrido[4,3-b]indol-2-ium diiodide
SMILESC[n+]1ccc2c(c1)c1ccccc1n2CCCCCCn1c2ccccc2c2c[n+](C)ccc21.[I-].[I-]
InChIInChI=1S/C30H32N4.2HI/c1-31-19-15-29-25(21-31)23-11-5-7-13-27(23)33(29)17-9-3-4-10-18-34-28-14-8-6-12-24(28)26-22-32(2)20-16-30(26)34;;/h5-8,11-16,19-22H,3-4,9-10,17-18H2,1-2H3;2*1H/q+2;;/p-2
InChIKeyHVLBRSNGGVLOEK-UHFFFAOYSA-L
XLogP-0.18
TPSA17.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500702.42
LogP ≤ 5-0.18
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-methyl-5-[6-(2-methylpyrido[4,3-b]indol-2-ium-5-yl)hexyl]pyrido[4,3-b]indol-2-ium diiodide?
The IUPAC name of 2-methyl-5-[6-(2-methylpyrido[4,3-b]indol-2-ium-5-yl)hexyl]pyrido[4,3-b]indol-2-ium diiodide (CID 122186423) is 2-methyl-5-[6-(2-methylpyrido[4,3-b]indol-2-ium-5-yl)hexyl]pyrido[4,3-b]indol-2-ium diiodide.
What is the SMILES notation for 2-methyl-5-[6-(2-methylpyrido[4,3-b]indol-2-ium-5-yl)hexyl]pyrido[4,3-b]indol-2-ium diiodide?
The canonical SMILES for 2-methyl-5-[6-(2-methylpyrido[4,3-b]indol-2-ium-5-yl)hexyl]pyrido[4,3-b]indol-2-ium diiodide is C[n+]1ccc2c(c1)c1ccccc1n2CCCCCCn1c2ccccc2c2c[n+](C)ccc21.[I-].[I-].
What is the InChIKey of 2-methyl-5-[6-(2-methylpyrido[4,3-b]indol-2-ium-5-yl)hexyl]pyrido[4,3-b]indol-2-ium diiodide?
The InChIKey is HVLBRSNGGVLOEK-UHFFFAOYSA-L. The full InChI is InChI=1S/C30H32N4.2HI/c1-31-19-15-29-25(21-31)23-11-5-7-13-27(23)33(29)17-9-3-4-10-18-34-28-14-8-6-12-24(28)26-22-32(2)20-16-30(26)34;;/h5-8,11-16,19-22H,3-4,9-10,17-18H2,1-2H3;2*1H/q+2;;/p-2.
What are the key properties of 2-methyl-5-[6-(2-methylpyrido[4,3-b]indol-2-ium-5-yl)hexyl]pyrido[4,3-b]indol-2-ium diiodide?
2-methyl-5-[6-(2-methylpyrido[4,3-b]indol-2-ium-5-yl)hexyl]pyrido[4,3-b]indol-2-ium diiodide has a molecular weight of 702.42 g/mol, XLogP of -0.18, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-[6-(2-methylpyrido[4,3-b]indol-2-ium-5-yl)hexyl]pyrido[4,3-b]indol-2-ium diiodide is sourced from PubChem (CID 122186423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).