2-adamantyl-[(2,4-dichlorophenyl)methyl]azanium

C17H22Cl2N+ — CID 7311417

IUPAC2-adamantyl-[(2,4-dichlorophenyl)methyl]azanium
SMILESClc1ccc(C[NH2+]C2C3CC4CC(C3)CC2C4)c(Cl)c1
InChIInChI=1S/C17H21Cl2N/c18-15-2-1-12(16(19)8-15)9-20-17-13-4-10-3-11(6-13)7-14(17)5-10/h1-2,8,10-11,13-14,17,20H,3-7,9H2/p+1
InChIKeyTWCKQZJPZIOAMS-UHFFFAOYSA-O
MW311.28 g/mol
LogP3.88
Rot. Bonds3

About 2-adamantyl-[(2,4-dichlorophenyl)methyl]azanium

2-adamantyl-[(2,4-dichlorophenyl)methyl]azanium (PubChem CID 7311417) has the molecular formula C17H22Cl2N+ and a molecular weight of 311.28 g/mol. Its IUPAC name is 2-adamantyl-[(2,4-dichlorophenyl)methyl]azanium.

Molecular Properties

Compound Name2-adamantyl-[(2,4-dichlorophenyl)methyl]azanium
PubChem CID7311417
Molecular FormulaC17H22Cl2N+
Molecular Weight311.28 g/mol
Exact Mass310.11
IUPAC Name2-adamantyl-[(2,4-dichlorophenyl)methyl]azanium
SMILESClc1ccc(C[NH2+]C2C3CC4CC(C3)CC2C4)c(Cl)c1
InChIInChI=1S/C17H21Cl2N/c18-15-2-1-12(16(19)8-15)9-20-17-13-4-10-3-11(6-13)7-14(17)5-10/h1-2,8,10-11,13-14,17,20H,3-7,9H2/p+1
InChIKeyTWCKQZJPZIOAMS-UHFFFAOYSA-O
XLogP3.88
TPSA16.61 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.28
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 2-adamantyl-[(2,4-dichlorophenyl)methyl]azanium?
The IUPAC name of 2-adamantyl-[(2,4-dichlorophenyl)methyl]azanium (CID 7311417) is 2-adamantyl-[(2,4-dichlorophenyl)methyl]azanium.
What is the SMILES notation for 2-adamantyl-[(2,4-dichlorophenyl)methyl]azanium?
The canonical SMILES for 2-adamantyl-[(2,4-dichlorophenyl)methyl]azanium is Clc1ccc(C[NH2+]C2C3CC4CC(C3)CC2C4)c(Cl)c1.
What is the InChIKey of 2-adamantyl-[(2,4-dichlorophenyl)methyl]azanium?
The InChIKey is TWCKQZJPZIOAMS-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H21Cl2N/c18-15-2-1-12(16(19)8-15)9-20-17-13-4-10-3-11(6-13)7-14(17)5-10/h1-2,8,10-11,13-14,17,20H,3-7,9H2/p+1.
What are the key properties of 2-adamantyl-[(2,4-dichlorophenyl)methyl]azanium?
2-adamantyl-[(2,4-dichlorophenyl)methyl]azanium has a molecular weight of 311.28 g/mol, XLogP of 3.88, 3 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-adamantyl-[(2,4-dichlorophenyl)methyl]azanium is sourced from PubChem (CID 7311417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).