2-(2-ethyl-4-iminopentyl)-N-(2-methoxyethyl)-2,6-dimethyl-3H-isoquinolin-2-ium-7-carboxamide

C22H34N3O2+ — CID 123429397

IUPAC2-(2-ethyl-4-iminopentyl)-N-(2-methoxyethyl)-2,6-dimethyl-3H-isoquinolin-2-ium-7-carboxamide
SMILES[H]/N=C(\C)CC(CC)C[N+]1(C)C=c2cc(C(=O)NCCOC)c(C)cc2=CC1
InChIInChI=1S/C22H33N3O2/c1-6-18(12-17(3)23)14-25(4)9-7-19-11-16(2)21(13-20(19)15-25)22(26)24-8-10-27-5/h7,11,13,15,18,23H,6,8-10,12,14H2,1-5H3/p+1/b23-17+
InChIKeyJZQRQGXHOVGNSG-HAVVHWLPSA-O
MW372.53 g/mol
LogP1.81
Rot. Bonds9

About 2-(2-ethyl-4-iminopentyl)-N-(2-methoxyethyl)-2,6-dimethyl-3H-isoquinolin-2-ium-7-carboxamide

2-(2-ethyl-4-iminopentyl)-N-(2-methoxyethyl)-2,6-dimethyl-3H-isoquinolin-2-ium-7-carboxamide (PubChem CID 123429397) has the molecular formula C22H34N3O2+ and a molecular weight of 372.53 g/mol. Its IUPAC name is 2-(2-ethyl-4-iminopentyl)-N-(2-methoxyethyl)-2,6-dimethyl-3H-isoquinolin-2-ium-7-carboxamide.

Molecular Properties

Compound Name2-(2-ethyl-4-iminopentyl)-N-(2-methoxyethyl)-2,6-dimethyl-3H-isoquinolin-2-ium-7-carboxamide
PubChem CID123429397
Molecular FormulaC22H34N3O2+
Molecular Weight372.53 g/mol
Exact Mass372.26
IUPAC Name2-(2-ethyl-4-iminopentyl)-N-(2-methoxyethyl)-2,6-dimethyl-3H-isoquinolin-2-ium-7-carboxamide
SMILES[H]/N=C(\C)CC(CC)C[N+]1(C)C=c2cc(C(=O)NCCOC)c(C)cc2=CC1
InChIInChI=1S/C22H33N3O2/c1-6-18(12-17(3)23)14-25(4)9-7-19-11-16(2)21(13-20(19)15-25)22(26)24-8-10-27-5/h7,11,13,15,18,23H,6,8-10,12,14H2,1-5H3/p+1/b23-17+
InChIKeyJZQRQGXHOVGNSG-HAVVHWLPSA-O
XLogP1.81
TPSA62.18 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.53
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2-ethyl-4-iminopentyl)-N-(2-methoxyethyl)-2,6-dimethyl-3H-isoquinolin-2-ium-7-carboxamide?
The IUPAC name of 2-(2-ethyl-4-iminopentyl)-N-(2-methoxyethyl)-2,6-dimethyl-3H-isoquinolin-2-ium-7-carboxamide (CID 123429397) is 2-(2-ethyl-4-iminopentyl)-N-(2-methoxyethyl)-2,6-dimethyl-3H-isoquinolin-2-ium-7-carboxamide.
What is the SMILES notation for 2-(2-ethyl-4-iminopentyl)-N-(2-methoxyethyl)-2,6-dimethyl-3H-isoquinolin-2-ium-7-carboxamide?
The canonical SMILES for 2-(2-ethyl-4-iminopentyl)-N-(2-methoxyethyl)-2,6-dimethyl-3H-isoquinolin-2-ium-7-carboxamide is [H]/N=C(\C)CC(CC)C[N+]1(C)C=c2cc(C(=O)NCCOC)c(C)cc2=CC1.
What is the InChIKey of 2-(2-ethyl-4-iminopentyl)-N-(2-methoxyethyl)-2,6-dimethyl-3H-isoquinolin-2-ium-7-carboxamide?
The InChIKey is JZQRQGXHOVGNSG-HAVVHWLPSA-O. The full InChI is InChI=1S/C22H33N3O2/c1-6-18(12-17(3)23)14-25(4)9-7-19-11-16(2)21(13-20(19)15-25)22(26)24-8-10-27-5/h7,11,13,15,18,23H,6,8-10,12,14H2,1-5H3/p+1/b23-17+.
What are the key properties of 2-(2-ethyl-4-iminopentyl)-N-(2-methoxyethyl)-2,6-dimethyl-3H-isoquinolin-2-ium-7-carboxamide?
2-(2-ethyl-4-iminopentyl)-N-(2-methoxyethyl)-2,6-dimethyl-3H-isoquinolin-2-ium-7-carboxamide has a molecular weight of 372.53 g/mol, XLogP of 1.81, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-ethyl-4-iminopentyl)-N-(2-methoxyethyl)-2,6-dimethyl-3H-isoquinolin-2-ium-7-carboxamide is sourced from PubChem (CID 123429397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).