N-(1-adamantylmethyl)-2-(5,6,7,8-tetrahydroisoquinolin-2-ium-2-yl)acetamide

C22H31N2O+ — CID 8876877

IUPACN-(1-adamantylmethyl)-2-(5,6,7,8-tetrahydroisoquinolin-2-ium-2-yl)acetamide
SMILESO=C(C[n+]1ccc2c(c1)CCCC2)NCC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C22H30N2O/c25-21(14-24-6-5-19-3-1-2-4-20(19)13-24)23-15-22-10-16-7-17(11-22)9-18(8-16)12-22/h5-6,13,16-18H,1-4,7-12,14-15H2/p+1
InChIKeySUOQYSPAKJNQNH-UHFFFAOYSA-O
MW339.50 g/mol
LogP3.19
Rot. Bonds4

About N-(1-adamantylmethyl)-2-(5,6,7,8-tetrahydroisoquinolin-2-ium-2-yl)acetamide

N-(1-adamantylmethyl)-2-(5,6,7,8-tetrahydroisoquinolin-2-ium-2-yl)acetamide (PubChem CID 8876877) has the molecular formula C22H31N2O+ and a molecular weight of 339.50 g/mol. Its IUPAC name is N-(1-adamantylmethyl)-2-(5,6,7,8-tetrahydroisoquinolin-2-ium-2-yl)acetamide.

Molecular Properties

Compound NameN-(1-adamantylmethyl)-2-(5,6,7,8-tetrahydroisoquinolin-2-ium-2-yl)acetamide
PubChem CID8876877
Molecular FormulaC22H31N2O+
Molecular Weight339.50 g/mol
Exact Mass339.24
IUPAC NameN-(1-adamantylmethyl)-2-(5,6,7,8-tetrahydroisoquinolin-2-ium-2-yl)acetamide
SMILESO=C(C[n+]1ccc2c(c1)CCCC2)NCC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C22H30N2O/c25-21(14-24-6-5-19-3-1-2-4-20(19)13-24)23-15-22-10-16-7-17(11-22)9-18(8-16)12-22/h5-6,13,16-18H,1-4,7-12,14-15H2/p+1
InChIKeySUOQYSPAKJNQNH-UHFFFAOYSA-O
XLogP3.19
TPSA32.98 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.50
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(1-adamantylmethyl)-2-(5,6,7,8-tetrahydroisoquinolin-2-ium-2-yl)acetamide?
The IUPAC name of N-(1-adamantylmethyl)-2-(5,6,7,8-tetrahydroisoquinolin-2-ium-2-yl)acetamide (CID 8876877) is N-(1-adamantylmethyl)-2-(5,6,7,8-tetrahydroisoquinolin-2-ium-2-yl)acetamide.
What is the SMILES notation for N-(1-adamantylmethyl)-2-(5,6,7,8-tetrahydroisoquinolin-2-ium-2-yl)acetamide?
The canonical SMILES for N-(1-adamantylmethyl)-2-(5,6,7,8-tetrahydroisoquinolin-2-ium-2-yl)acetamide is O=C(C[n+]1ccc2c(c1)CCCC2)NCC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of N-(1-adamantylmethyl)-2-(5,6,7,8-tetrahydroisoquinolin-2-ium-2-yl)acetamide?
The InChIKey is SUOQYSPAKJNQNH-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H30N2O/c25-21(14-24-6-5-19-3-1-2-4-20(19)13-24)23-15-22-10-16-7-17(11-22)9-18(8-16)12-22/h5-6,13,16-18H,1-4,7-12,14-15H2/p+1.
What are the key properties of N-(1-adamantylmethyl)-2-(5,6,7,8-tetrahydroisoquinolin-2-ium-2-yl)acetamide?
N-(1-adamantylmethyl)-2-(5,6,7,8-tetrahydroisoquinolin-2-ium-2-yl)acetamide has a molecular weight of 339.50 g/mol, XLogP of 3.19, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-adamantylmethyl)-2-(5,6,7,8-tetrahydroisoquinolin-2-ium-2-yl)acetamide is sourced from PubChem (CID 8876877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).