[3-hydroxy-3-(2-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-yl)propyl]-trimethylazanium iodide

C14H26IN3O — CID 70239366

IUPAC[3-hydroxy-3-(2-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-yl)propyl]-trimethylazanium iodide
SMILESCc1nn2c(c1C(O)CC[N+](C)(C)C)CCCC2.[I-]
InChIInChI=1S/C14H26N3O.HI/c1-11-14(13(18)8-10-17(2,3)4)12-7-5-6-9-16(12)15-11;/h13,18H,5-10H2,1-4H3;1H/q+1;/p-1
InChIKeyKPHMQBDDVNKPII-UHFFFAOYSA-M
MW379.29 g/mol
LogP-1.34
Rot. Bonds4

About [3-hydroxy-3-(2-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-yl)propyl]-trimethylazanium iodide

[3-hydroxy-3-(2-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-yl)propyl]-trimethylazanium iodide (PubChem CID 70239366) has the molecular formula C14H26IN3O and a molecular weight of 379.29 g/mol. Its IUPAC name is [3-hydroxy-3-(2-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-yl)propyl]-trimethylazanium iodide.

Molecular Properties

Compound Name[3-hydroxy-3-(2-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-yl)propyl]-trimethylazanium iodide
PubChem CID70239366
Molecular FormulaC14H26IN3O
Molecular Weight379.29 g/mol
Exact Mass379.11
IUPAC Name[3-hydroxy-3-(2-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-yl)propyl]-trimethylazanium iodide
SMILESCc1nn2c(c1C(O)CC[N+](C)(C)C)CCCC2.[I-]
InChIInChI=1S/C14H26N3O.HI/c1-11-14(13(18)8-10-17(2,3)4)12-7-5-6-9-16(12)15-11;/h13,18H,5-10H2,1-4H3;1H/q+1;/p-1
InChIKeyKPHMQBDDVNKPII-UHFFFAOYSA-M
XLogP-1.34
TPSA38.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.29
LogP ≤ 5-1.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-hydroxy-3-(2-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-yl)propyl]-trimethylazanium iodide?
The IUPAC name of [3-hydroxy-3-(2-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-yl)propyl]-trimethylazanium iodide (CID 70239366) is [3-hydroxy-3-(2-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-yl)propyl]-trimethylazanium iodide.
What is the SMILES notation for [3-hydroxy-3-(2-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-yl)propyl]-trimethylazanium iodide?
The canonical SMILES for [3-hydroxy-3-(2-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-yl)propyl]-trimethylazanium iodide is Cc1nn2c(c1C(O)CC[N+](C)(C)C)CCCC2.[I-].
What is the InChIKey of [3-hydroxy-3-(2-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-yl)propyl]-trimethylazanium iodide?
The InChIKey is KPHMQBDDVNKPII-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H26N3O.HI/c1-11-14(13(18)8-10-17(2,3)4)12-7-5-6-9-16(12)15-11;/h13,18H,5-10H2,1-4H3;1H/q+1;/p-1.
What are the key properties of [3-hydroxy-3-(2-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-yl)propyl]-trimethylazanium iodide?
[3-hydroxy-3-(2-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-yl)propyl]-trimethylazanium iodide has a molecular weight of 379.29 g/mol, XLogP of -1.34, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-hydroxy-3-(2-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-yl)propyl]-trimethylazanium iodide is sourced from PubChem (CID 70239366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).