2-(6-pyridin-1-ium-1-ylhexyl)-9H-pyrido[3,4-b]indol-2-ium

C22H25N3+2 — CID 46222449

IUPAC2-(6-pyridin-1-ium-1-ylhexyl)-9H-pyrido[3,4-b]indol-2-ium
SMILESc1cc[n+](CCCCCC[n+]2ccc3c(c2)[nH]c2ccccc23)cc1
InChIInChI=1S/C22H24N3/c1(6-13-24-14-8-3-9-15-24)2-7-16-25-17-12-20-19-10-4-5-11-21(19)23-22(20)18-25/h3-5,8-12,14-15,17-18H,1-2,6-7,13,16H2/q+1/p+1
InChIKeyITGJRHQRAUMBLB-UHFFFAOYSA-O
MW331.46 g/mol
LogP4.16
Rot. Bonds7

About 2-(6-pyridin-1-ium-1-ylhexyl)-9H-pyrido[3,4-b]indol-2-ium

2-(6-pyridin-1-ium-1-ylhexyl)-9H-pyrido[3,4-b]indol-2-ium (PubChem CID 46222449) has the molecular formula C22H25N3+2 and a molecular weight of 331.46 g/mol. Its IUPAC name is 2-(6-pyridin-1-ium-1-ylhexyl)-9H-pyrido[3,4-b]indol-2-ium.

Molecular Properties

Compound Name2-(6-pyridin-1-ium-1-ylhexyl)-9H-pyrido[3,4-b]indol-2-ium
PubChem CID46222449
Molecular FormulaC22H25N3+2
Molecular Weight331.46 g/mol
Exact Mass331.20
IUPAC Name2-(6-pyridin-1-ium-1-ylhexyl)-9H-pyrido[3,4-b]indol-2-ium
SMILESc1cc[n+](CCCCCC[n+]2ccc3c(c2)[nH]c2ccccc23)cc1
InChIInChI=1S/C22H24N3/c1(6-13-24-14-8-3-9-15-24)2-7-16-25-17-12-20-19-10-4-5-11-21(19)23-22(20)18-25/h3-5,8-12,14-15,17-18H,1-2,6-7,13,16H2/q+1/p+1
InChIKeyITGJRHQRAUMBLB-UHFFFAOYSA-O
XLogP4.16
TPSA23.55 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.46
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-(6-pyridin-1-ium-1-ylhexyl)-9H-pyrido[3,4-b]indol-2-ium?
The IUPAC name of 2-(6-pyridin-1-ium-1-ylhexyl)-9H-pyrido[3,4-b]indol-2-ium (CID 46222449) is 2-(6-pyridin-1-ium-1-ylhexyl)-9H-pyrido[3,4-b]indol-2-ium.
What is the SMILES notation for 2-(6-pyridin-1-ium-1-ylhexyl)-9H-pyrido[3,4-b]indol-2-ium?
The canonical SMILES for 2-(6-pyridin-1-ium-1-ylhexyl)-9H-pyrido[3,4-b]indol-2-ium is c1cc[n+](CCCCCC[n+]2ccc3c(c2)[nH]c2ccccc23)cc1.
What is the InChIKey of 2-(6-pyridin-1-ium-1-ylhexyl)-9H-pyrido[3,4-b]indol-2-ium?
The InChIKey is ITGJRHQRAUMBLB-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H24N3/c1(6-13-24-14-8-3-9-15-24)2-7-16-25-17-12-20-19-10-4-5-11-21(19)23-22(20)18-25/h3-5,8-12,14-15,17-18H,1-2,6-7,13,16H2/q+1/p+1.
What are the key properties of 2-(6-pyridin-1-ium-1-ylhexyl)-9H-pyrido[3,4-b]indol-2-ium?
2-(6-pyridin-1-ium-1-ylhexyl)-9H-pyrido[3,4-b]indol-2-ium has a molecular weight of 331.46 g/mol, XLogP of 4.16, 7 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-pyridin-1-ium-1-ylhexyl)-9H-pyrido[3,4-b]indol-2-ium is sourced from PubChem (CID 46222449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).