1-[(4-methylphenyl)methyl]-3,5,7-triaza-1-azoniatricyclo[3.3.1.13,7]decane perchlorate

C14H21ClN4O4 — CID 44888539

IUPAC1-[(4-methylphenyl)methyl]-3,5,7-triaza-1-azoniatricyclo[3.3.1.13,7]decane perchlorate
SMILESCc1ccc(C[N+]23CN4CN(CN(C4)C2)C3)cc1.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C14H21N4.ClHO4/c1-13-2-4-14(5-3-13)6-18-10-15-7-16(11-18)9-17(8-15)12-18;2-1(3,4)5/h2-5H,6-12H2,1H3;(H,2,3,4,5)/q+1;/p-1
InChIKeyZKMHYIWSMWBEND-UHFFFAOYSA-M
MW344.80 g/mol
LogP-3.75
Rot. Bonds2

About 1-[(4-methylphenyl)methyl]-3,5,7-triaza-1-azoniatricyclo[3.3.1.13,7]decane perchlorate

1-[(4-methylphenyl)methyl]-3,5,7-triaza-1-azoniatricyclo[3.3.1.13,7]decane perchlorate (PubChem CID 44888539) has the molecular formula C14H21ClN4O4 and a molecular weight of 344.80 g/mol. Its IUPAC name is 1-[(4-methylphenyl)methyl]-3,5,7-triaza-1-azoniatricyclo[3.3.1.13,7]decane perchlorate.

Molecular Properties

Compound Name1-[(4-methylphenyl)methyl]-3,5,7-triaza-1-azoniatricyclo[3.3.1.13,7]decane perchlorate
PubChem CID44888539
Molecular FormulaC14H21ClN4O4
Molecular Weight344.80 g/mol
Exact Mass344.13
IUPAC Name1-[(4-methylphenyl)methyl]-3,5,7-triaza-1-azoniatricyclo[3.3.1.13,7]decane perchlorate
SMILESCc1ccc(C[N+]23CN4CN(CN(C4)C2)C3)cc1.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C14H21N4.ClHO4/c1-13-2-4-14(5-3-13)6-18-10-15-7-16(11-18)9-17(8-15)12-18;2-1(3,4)5/h2-5H,6-12H2,1H3;(H,2,3,4,5)/q+1;/p-1
InChIKeyZKMHYIWSMWBEND-UHFFFAOYSA-M
XLogP-3.75
TPSA101.96 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.80
LogP ≤ 5-3.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-methylphenyl)methyl]-3,5,7-triaza-1-azoniatricyclo[3.3.1.13,7]decane perchlorate?
The IUPAC name of 1-[(4-methylphenyl)methyl]-3,5,7-triaza-1-azoniatricyclo[3.3.1.13,7]decane perchlorate (CID 44888539) is 1-[(4-methylphenyl)methyl]-3,5,7-triaza-1-azoniatricyclo[3.3.1.13,7]decane perchlorate.
What is the SMILES notation for 1-[(4-methylphenyl)methyl]-3,5,7-triaza-1-azoniatricyclo[3.3.1.13,7]decane perchlorate?
The canonical SMILES for 1-[(4-methylphenyl)methyl]-3,5,7-triaza-1-azoniatricyclo[3.3.1.13,7]decane perchlorate is Cc1ccc(C[N+]23CN4CN(CN(C4)C2)C3)cc1.[O-][Cl+3]([O-])([O-])[O-].
What is the InChIKey of 1-[(4-methylphenyl)methyl]-3,5,7-triaza-1-azoniatricyclo[3.3.1.13,7]decane perchlorate?
The InChIKey is ZKMHYIWSMWBEND-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H21N4.ClHO4/c1-13-2-4-14(5-3-13)6-18-10-15-7-16(11-18)9-17(8-15)12-18;2-1(3,4)5/h2-5H,6-12H2,1H3;(H,2,3,4,5)/q+1;/p-1.
What are the key properties of 1-[(4-methylphenyl)methyl]-3,5,7-triaza-1-azoniatricyclo[3.3.1.13,7]decane perchlorate?
1-[(4-methylphenyl)methyl]-3,5,7-triaza-1-azoniatricyclo[3.3.1.13,7]decane perchlorate has a molecular weight of 344.80 g/mol, XLogP of -3.75, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-methylphenyl)methyl]-3,5,7-triaza-1-azoniatricyclo[3.3.1.13,7]decane perchlorate is sourced from PubChem (CID 44888539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).