2-methyl-5-[9-(2-methylpyrido[3,4-b]indol-2-ium-9-yl)nonyl]pyrido[4,3-b]indol-2-ium iodide

C33H38IN4+ — CID 71680023

IUPAC2-methyl-5-[9-(2-methylpyrido[3,4-b]indol-2-ium-9-yl)nonyl]pyrido[4,3-b]indol-2-ium iodide
SMILESC[n+]1ccc2c(c1)c1ccccc1n2CCCCCCCCCn1c2ccccc2c2cc[n+](C)cc21.[I-]
InChIInChI=1S/C33H38N4.HI/c1-34-23-19-32-29(24-34)27-15-9-11-17-31(27)36(32)20-12-6-4-3-5-7-13-21-37-30-16-10-8-14-26(30)28-18-22-35(2)25-33(28)37;/h8-11,14-19,22-25H,3-7,12-13,20-21H2,1-2H3;1H/q+2;/p-1
InChIKeyXXBGNSFQQFPZRU-UHFFFAOYSA-M
MW617.60 g/mol
LogP3.99
Rot. Bonds10

About 2-methyl-5-[9-(2-methylpyrido[3,4-b]indol-2-ium-9-yl)nonyl]pyrido[4,3-b]indol-2-ium iodide

2-methyl-5-[9-(2-methylpyrido[3,4-b]indol-2-ium-9-yl)nonyl]pyrido[4,3-b]indol-2-ium iodide (PubChem CID 71680023) has the molecular formula C33H38IN4+ and a molecular weight of 617.60 g/mol. Its IUPAC name is 2-methyl-5-[9-(2-methylpyrido[3,4-b]indol-2-ium-9-yl)nonyl]pyrido[4,3-b]indol-2-ium iodide.

Molecular Properties

Compound Name2-methyl-5-[9-(2-methylpyrido[3,4-b]indol-2-ium-9-yl)nonyl]pyrido[4,3-b]indol-2-ium iodide
PubChem CID71680023
Molecular FormulaC33H38IN4+
Molecular Weight617.60 g/mol
Exact Mass617.21
IUPAC Name2-methyl-5-[9-(2-methylpyrido[3,4-b]indol-2-ium-9-yl)nonyl]pyrido[4,3-b]indol-2-ium iodide
SMILESC[n+]1ccc2c(c1)c1ccccc1n2CCCCCCCCCn1c2ccccc2c2cc[n+](C)cc21.[I-]
InChIInChI=1S/C33H38N4.HI/c1-34-23-19-32-29(24-34)27-15-9-11-17-31(27)36(32)20-12-6-4-3-5-7-13-21-37-30-16-10-8-14-26(30)28-18-22-35(2)25-33(28)37;/h8-11,14-19,22-25H,3-7,12-13,20-21H2,1-2H3;1H/q+2;/p-1
InChIKeyXXBGNSFQQFPZRU-UHFFFAOYSA-M
XLogP3.99
TPSA17.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500617.60
LogP ≤ 53.99
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'}

Analyze 2-methyl-5-[9-(2-methylpyrido[3,4-b]indol-2-ium-9-yl)nonyl]pyrido[4,3-b]indol-2-ium iodide with MolForge

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Related Compounds

2-methyl-5-[9-(2-methylpyrido[4,3-b]indol-2-ium-5-yl)nonyl]pyrido[4,3-b]indol-2-ium
CID 122186430
9-docosylcarbazole
CID 10528568
9-hexadecylcarbazole
CID 4166588
benzene;9-octylcarbazole
CID 175067369
2-benzyl-9-hexylpyrido[3,4-b]indol-2-ium
CID 71739540
9-(6-chlorohexyl)carbazole
CID 63465812
9-(4-pyrrol-1-ylbutyl)carbazole
CID 14745805
9-(6-iodohexyl)carbazole
CID 15110912
3-iodo-9-[6-(3-iodocarbazol-9-yl)hexyl]carbazole
CID 69197277
9-(4-carbazol-9-ylbutyl)-3,6-dimethylcarbazole
CID 58771349
9-(4-methylsulfanylbutyl)carbazole
CID 177244640
1-methyl-9-[8-(1-methylpyrido[3,4-b]indol-9-yl)octyl]pyrido[3,4-b]indole
CID 71539374

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-[9-(2-methylpyrido[3,4-b]indol-2-ium-9-yl)nonyl]pyrido[4,3-b]indol-2-ium iodide?
The IUPAC name of 2-methyl-5-[9-(2-methylpyrido[3,4-b]indol-2-ium-9-yl)nonyl]pyrido[4,3-b]indol-2-ium iodide (CID 71680023) is 2-methyl-5-[9-(2-methylpyrido[3,4-b]indol-2-ium-9-yl)nonyl]pyrido[4,3-b]indol-2-ium iodide.
What is the SMILES notation for 2-methyl-5-[9-(2-methylpyrido[3,4-b]indol-2-ium-9-yl)nonyl]pyrido[4,3-b]indol-2-ium iodide?
The canonical SMILES for 2-methyl-5-[9-(2-methylpyrido[3,4-b]indol-2-ium-9-yl)nonyl]pyrido[4,3-b]indol-2-ium iodide is C[n+]1ccc2c(c1)c1ccccc1n2CCCCCCCCCn1c2ccccc2c2cc[n+](C)cc21.[I-].
What is the InChIKey of 2-methyl-5-[9-(2-methylpyrido[3,4-b]indol-2-ium-9-yl)nonyl]pyrido[4,3-b]indol-2-ium iodide?
The InChIKey is XXBGNSFQQFPZRU-UHFFFAOYSA-M. The full InChI is InChI=1S/C33H38N4.HI/c1-34-23-19-32-29(24-34)27-15-9-11-17-31(27)36(32)20-12-6-4-3-5-7-13-21-37-30-16-10-8-14-26(30)28-18-22-35(2)25-33(28)37;/h8-11,14-19,22-25H,3-7,12-13,20-21H2,1-2H3;1H/q+2;/p-1.
What are the key properties of 2-methyl-5-[9-(2-methylpyrido[3,4-b]indol-2-ium-9-yl)nonyl]pyrido[4,3-b]indol-2-ium iodide?
2-methyl-5-[9-(2-methylpyrido[3,4-b]indol-2-ium-9-yl)nonyl]pyrido[4,3-b]indol-2-ium iodide has a molecular weight of 617.60 g/mol, XLogP of 3.99, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-[9-(2-methylpyrido[3,4-b]indol-2-ium-9-yl)nonyl]pyrido[4,3-b]indol-2-ium iodide is sourced from PubChem (CID 71680023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).