2-methyl-5-[7-(2-methylpyrido[4,3-b]indol-2-ium-5-yl)heptyl]pyrido[4,3-b]indol-2-ium diiodide

C31H34I2N4 — CID 122186425

IUPAC2-methyl-5-[7-(2-methylpyrido[4,3-b]indol-2-ium-5-yl)heptyl]pyrido[4,3-b]indol-2-ium diiodide
SMILESC[n+]1ccc2c(c1)c1ccccc1n2CCCCCCCn1c2ccccc2c2c[n+](C)ccc21.[I-].[I-]
InChIInChI=1S/C31H34N4.2HI/c1-32-20-16-30-26(22-32)24-12-6-8-14-28(24)34(30)18-10-4-3-5-11-19-35-29-15-9-7-13-25(29)27-23-33(2)21-17-31(27)35;;/h6-9,12-17,20-23H,3-5,10-11,18-19H2,1-2H3;2*1H/q+2;;/p-2
InChIKeyPFKUKLVQUNQDPK-UHFFFAOYSA-L
MW716.45 g/mol
LogP0.21
Rot. Bonds8

About 2-methyl-5-[7-(2-methylpyrido[4,3-b]indol-2-ium-5-yl)heptyl]pyrido[4,3-b]indol-2-ium diiodide

2-methyl-5-[7-(2-methylpyrido[4,3-b]indol-2-ium-5-yl)heptyl]pyrido[4,3-b]indol-2-ium diiodide (PubChem CID 122186425) has the molecular formula C31H34I2N4 and a molecular weight of 716.45 g/mol. Its IUPAC name is 2-methyl-5-[7-(2-methylpyrido[4,3-b]indol-2-ium-5-yl)heptyl]pyrido[4,3-b]indol-2-ium diiodide.

Molecular Properties

Compound Name2-methyl-5-[7-(2-methylpyrido[4,3-b]indol-2-ium-5-yl)heptyl]pyrido[4,3-b]indol-2-ium diiodide
PubChem CID122186425
Molecular FormulaC31H34I2N4
Molecular Weight716.45 g/mol
Exact Mass716.09
IUPAC Name2-methyl-5-[7-(2-methylpyrido[4,3-b]indol-2-ium-5-yl)heptyl]pyrido[4,3-b]indol-2-ium diiodide
SMILESC[n+]1ccc2c(c1)c1ccccc1n2CCCCCCCn1c2ccccc2c2c[n+](C)ccc21.[I-].[I-]
InChIInChI=1S/C31H34N4.2HI/c1-32-20-16-30-26(22-32)24-12-6-8-14-28(24)34(30)18-10-4-3-5-11-19-35-29-15-9-7-13-25(29)27-23-33(2)21-17-31(27)35;;/h6-9,12-17,20-23H,3-5,10-11,18-19H2,1-2H3;2*1H/q+2;;/p-2
InChIKeyPFKUKLVQUNQDPK-UHFFFAOYSA-L
XLogP0.21
TPSA17.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500716.45
LogP ≤ 50.21
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-[7-(2-methylpyrido[4,3-b]indol-2-ium-5-yl)heptyl]pyrido[4,3-b]indol-2-ium diiodide?
The IUPAC name of 2-methyl-5-[7-(2-methylpyrido[4,3-b]indol-2-ium-5-yl)heptyl]pyrido[4,3-b]indol-2-ium diiodide (CID 122186425) is 2-methyl-5-[7-(2-methylpyrido[4,3-b]indol-2-ium-5-yl)heptyl]pyrido[4,3-b]indol-2-ium diiodide.
What is the SMILES notation for 2-methyl-5-[7-(2-methylpyrido[4,3-b]indol-2-ium-5-yl)heptyl]pyrido[4,3-b]indol-2-ium diiodide?
The canonical SMILES for 2-methyl-5-[7-(2-methylpyrido[4,3-b]indol-2-ium-5-yl)heptyl]pyrido[4,3-b]indol-2-ium diiodide is C[n+]1ccc2c(c1)c1ccccc1n2CCCCCCCn1c2ccccc2c2c[n+](C)ccc21.[I-].[I-].
What is the InChIKey of 2-methyl-5-[7-(2-methylpyrido[4,3-b]indol-2-ium-5-yl)heptyl]pyrido[4,3-b]indol-2-ium diiodide?
The InChIKey is PFKUKLVQUNQDPK-UHFFFAOYSA-L. The full InChI is InChI=1S/C31H34N4.2HI/c1-32-20-16-30-26(22-32)24-12-6-8-14-28(24)34(30)18-10-4-3-5-11-19-35-29-15-9-7-13-25(29)27-23-33(2)21-17-31(27)35;;/h6-9,12-17,20-23H,3-5,10-11,18-19H2,1-2H3;2*1H/q+2;;/p-2.
What are the key properties of 2-methyl-5-[7-(2-methylpyrido[4,3-b]indol-2-ium-5-yl)heptyl]pyrido[4,3-b]indol-2-ium diiodide?
2-methyl-5-[7-(2-methylpyrido[4,3-b]indol-2-ium-5-yl)heptyl]pyrido[4,3-b]indol-2-ium diiodide has a molecular weight of 716.45 g/mol, XLogP of 0.21, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-[7-(2-methylpyrido[4,3-b]indol-2-ium-5-yl)heptyl]pyrido[4,3-b]indol-2-ium diiodide is sourced from PubChem (CID 122186425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).