2-(1-methyl-2,3,4,5-tetrahydropyridin-1-ium-6-yl)-1-[2-(1,2,3,4-tetrahydronaphthalen-2-yl)ethoxy]pentan-1-amine

C23H37N2O+ — CID 123955815

IUPAC2-(1-methyl-2,3,4,5-tetrahydropyridin-1-ium-6-yl)-1-[2-(1,2,3,4-tetrahydronaphthalen-2-yl)ethoxy]pentan-1-amine
SMILESCCCC(C1=[N+](C)CCCC1)C(N)OCCC1CCc2ccccc2C1
InChIInChI=1S/C23H37N2O/c1-3-8-21(22-11-6-7-15-25(22)2)23(24)26-16-14-18-12-13-19-9-4-5-10-20(19)17-18/h4-5,9-10,18,21,23H,3,6-8,11-17,24H2,1-2H3/q+1
InChIKeySMZAWCFWOPFMTP-UHFFFAOYSA-N
MW357.56 g/mol
LogP4.17
Rot. Bonds8

About 2-(1-methyl-2,3,4,5-tetrahydropyridin-1-ium-6-yl)-1-[2-(1,2,3,4-tetrahydronaphthalen-2-yl)ethoxy]pentan-1-amine

2-(1-methyl-2,3,4,5-tetrahydropyridin-1-ium-6-yl)-1-[2-(1,2,3,4-tetrahydronaphthalen-2-yl)ethoxy]pentan-1-amine (PubChem CID 123955815) has the molecular formula C23H37N2O+ and a molecular weight of 357.56 g/mol. Its IUPAC name is 2-(1-methyl-2,3,4,5-tetrahydropyridin-1-ium-6-yl)-1-[2-(1,2,3,4-tetrahydronaphthalen-2-yl)ethoxy]pentan-1-amine.

Molecular Properties

Compound Name2-(1-methyl-2,3,4,5-tetrahydropyridin-1-ium-6-yl)-1-[2-(1,2,3,4-tetrahydronaphthalen-2-yl)ethoxy]pentan-1-amine
PubChem CID123955815
Molecular FormulaC23H37N2O+
Molecular Weight357.56 g/mol
Exact Mass357.29
IUPAC Name2-(1-methyl-2,3,4,5-tetrahydropyridin-1-ium-6-yl)-1-[2-(1,2,3,4-tetrahydronaphthalen-2-yl)ethoxy]pentan-1-amine
SMILESCCCC(C1=[N+](C)CCCC1)C(N)OCCC1CCc2ccccc2C1
InChIInChI=1S/C23H37N2O/c1-3-8-21(22-11-6-7-15-25(22)2)23(24)26-16-14-18-12-13-19-9-4-5-10-20(19)17-18/h4-5,9-10,18,21,23H,3,6-8,11-17,24H2,1-2H3/q+1
InChIKeySMZAWCFWOPFMTP-UHFFFAOYSA-N
XLogP4.17
TPSA38.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.56
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', '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-(1-methyl-2,3,4,5-tetrahydropyridin-1-ium-6-yl)-1-[2-(1,2,3,4-tetrahydronaphthalen-2-yl)ethoxy]pentan-1-amine?
The IUPAC name of 2-(1-methyl-2,3,4,5-tetrahydropyridin-1-ium-6-yl)-1-[2-(1,2,3,4-tetrahydronaphthalen-2-yl)ethoxy]pentan-1-amine (CID 123955815) is 2-(1-methyl-2,3,4,5-tetrahydropyridin-1-ium-6-yl)-1-[2-(1,2,3,4-tetrahydronaphthalen-2-yl)ethoxy]pentan-1-amine.
What is the SMILES notation for 2-(1-methyl-2,3,4,5-tetrahydropyridin-1-ium-6-yl)-1-[2-(1,2,3,4-tetrahydronaphthalen-2-yl)ethoxy]pentan-1-amine?
The canonical SMILES for 2-(1-methyl-2,3,4,5-tetrahydropyridin-1-ium-6-yl)-1-[2-(1,2,3,4-tetrahydronaphthalen-2-yl)ethoxy]pentan-1-amine is CCCC(C1=[N+](C)CCCC1)C(N)OCCC1CCc2ccccc2C1.
What is the InChIKey of 2-(1-methyl-2,3,4,5-tetrahydropyridin-1-ium-6-yl)-1-[2-(1,2,3,4-tetrahydronaphthalen-2-yl)ethoxy]pentan-1-amine?
The InChIKey is SMZAWCFWOPFMTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H37N2O/c1-3-8-21(22-11-6-7-15-25(22)2)23(24)26-16-14-18-12-13-19-9-4-5-10-20(19)17-18/h4-5,9-10,18,21,23H,3,6-8,11-17,24H2,1-2H3/q+1.
What are the key properties of 2-(1-methyl-2,3,4,5-tetrahydropyridin-1-ium-6-yl)-1-[2-(1,2,3,4-tetrahydronaphthalen-2-yl)ethoxy]pentan-1-amine?
2-(1-methyl-2,3,4,5-tetrahydropyridin-1-ium-6-yl)-1-[2-(1,2,3,4-tetrahydronaphthalen-2-yl)ethoxy]pentan-1-amine has a molecular weight of 357.56 g/mol, XLogP of 4.17, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methyl-2,3,4,5-tetrahydropyridin-1-ium-6-yl)-1-[2-(1,2,3,4-tetrahydronaphthalen-2-yl)ethoxy]pentan-1-amine is sourced from PubChem (CID 123955815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).