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

C37H46I2N4 — CID 122186437

IUPAC2-propyl-5-[9-(2-propylpyrido[4,3-b]indol-2-ium-5-yl)nonyl]pyrido[4,3-b]indol-2-ium diiodide
SMILESCCC[n+]1ccc2c(c1)c1ccccc1n2CCCCCCCCCn1c2ccccc2c2c[n+](CCC)ccc21.[I-].[I-]
InChIInChI=1S/C37H46N4.2HI/c1-3-22-38-26-20-36-32(28-38)30-16-10-12-18-34(30)40(36)24-14-8-6-5-7-9-15-25-41-35-19-13-11-17-31(35)33-29-39(23-4-2)27-21-37(33)41;;/h10-13,16-21,26-29H,3-9,14-15,22-25H2,1-2H3;2*1H/q+2;;/p-2
InChIKeyNKPZBKMTEFBLRN-UHFFFAOYSA-L
MW800.61 g/mol
LogP2.74
Rot. Bonds14

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

2-propyl-5-[9-(2-propylpyrido[4,3-b]indol-2-ium-5-yl)nonyl]pyrido[4,3-b]indol-2-ium diiodide (PubChem CID 122186437) has the molecular formula C37H46I2N4 and a molecular weight of 800.61 g/mol. Its IUPAC name is 2-propyl-5-[9-(2-propylpyrido[4,3-b]indol-2-ium-5-yl)nonyl]pyrido[4,3-b]indol-2-ium diiodide.

Molecular Properties

Compound Name2-propyl-5-[9-(2-propylpyrido[4,3-b]indol-2-ium-5-yl)nonyl]pyrido[4,3-b]indol-2-ium diiodide
PubChem CID122186437
Molecular FormulaC37H46I2N4
Molecular Weight800.61 g/mol
Exact Mass800.18
IUPAC Name2-propyl-5-[9-(2-propylpyrido[4,3-b]indol-2-ium-5-yl)nonyl]pyrido[4,3-b]indol-2-ium diiodide
SMILESCCC[n+]1ccc2c(c1)c1ccccc1n2CCCCCCCCCn1c2ccccc2c2c[n+](CCC)ccc21.[I-].[I-]
InChIInChI=1S/C37H46N4.2HI/c1-3-22-38-26-20-36-32(28-38)30-16-10-12-18-34(30)40(36)24-14-8-6-5-7-9-15-25-41-35-19-13-11-17-31(35)33-29-39(23-4-2)27-21-37(33)41;;/h10-13,16-21,26-29H,3-9,14-15,22-25H2,1-2H3;2*1H/q+2;;/p-2
InChIKeyNKPZBKMTEFBLRN-UHFFFAOYSA-L
XLogP2.74
TPSA17.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500800.61
LogP ≤ 52.74
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-propyl-5-[9-(2-propylpyrido[4,3-b]indol-2-ium-5-yl)nonyl]pyrido[4,3-b]indol-2-ium diiodide?
The IUPAC name of 2-propyl-5-[9-(2-propylpyrido[4,3-b]indol-2-ium-5-yl)nonyl]pyrido[4,3-b]indol-2-ium diiodide (CID 122186437) is 2-propyl-5-[9-(2-propylpyrido[4,3-b]indol-2-ium-5-yl)nonyl]pyrido[4,3-b]indol-2-ium diiodide.
What is the SMILES notation for 2-propyl-5-[9-(2-propylpyrido[4,3-b]indol-2-ium-5-yl)nonyl]pyrido[4,3-b]indol-2-ium diiodide?
The canonical SMILES for 2-propyl-5-[9-(2-propylpyrido[4,3-b]indol-2-ium-5-yl)nonyl]pyrido[4,3-b]indol-2-ium diiodide is CCC[n+]1ccc2c(c1)c1ccccc1n2CCCCCCCCCn1c2ccccc2c2c[n+](CCC)ccc21.[I-].[I-].
What is the InChIKey of 2-propyl-5-[9-(2-propylpyrido[4,3-b]indol-2-ium-5-yl)nonyl]pyrido[4,3-b]indol-2-ium diiodide?
The InChIKey is NKPZBKMTEFBLRN-UHFFFAOYSA-L. The full InChI is InChI=1S/C37H46N4.2HI/c1-3-22-38-26-20-36-32(28-38)30-16-10-12-18-34(30)40(36)24-14-8-6-5-7-9-15-25-41-35-19-13-11-17-31(35)33-29-39(23-4-2)27-21-37(33)41;;/h10-13,16-21,26-29H,3-9,14-15,22-25H2,1-2H3;2*1H/q+2;;/p-2.
What are the key properties of 2-propyl-5-[9-(2-propylpyrido[4,3-b]indol-2-ium-5-yl)nonyl]pyrido[4,3-b]indol-2-ium diiodide?
2-propyl-5-[9-(2-propylpyrido[4,3-b]indol-2-ium-5-yl)nonyl]pyrido[4,3-b]indol-2-ium diiodide has a molecular weight of 800.61 g/mol, XLogP of 2.74, 14 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propyl-5-[9-(2-propylpyrido[4,3-b]indol-2-ium-5-yl)nonyl]pyrido[4,3-b]indol-2-ium diiodide is sourced from PubChem (CID 122186437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).