dimethyl-[(6-methyl-5-phenylmethoxy-2-pyridinyl)methyl]-tetradecylazanium

C30H49N2O+ — CID 166637578

IUPACdimethyl-[(6-methyl-5-phenylmethoxy-2-pyridinyl)methyl]-tetradecylazanium
SMILESCCCCCCCCCCCCCC[N+](C)(C)Cc1ccc(OCc2ccccc2)c(C)n1
InChIInChI=1S/C30H49N2O/c1-5-6-7-8-9-10-11-12-13-14-15-19-24-32(3,4)25-29-22-23-30(27(2)31-29)33-26-28-20-17-16-18-21-28/h16-18,20-23H,5-15,19,24-26H2,1-4H3/q+1
InChIKeyPNAMAHMLSMKUCK-UHFFFAOYSA-N
MW453.74 g/mol
LogP8.25
Rot. Bonds18

About dimethyl-[(6-methyl-5-phenylmethoxy-2-pyridinyl)methyl]-tetradecylazanium

dimethyl-[(6-methyl-5-phenylmethoxy-2-pyridinyl)methyl]-tetradecylazanium (PubChem CID 166637578) has the molecular formula C30H49N2O+ and a molecular weight of 453.74 g/mol. Its IUPAC name is dimethyl-[(6-methyl-5-phenylmethoxy-2-pyridinyl)methyl]-tetradecylazanium.

Molecular Properties

Compound Namedimethyl-[(6-methyl-5-phenylmethoxy-2-pyridinyl)methyl]-tetradecylazanium
PubChem CID166637578
Molecular FormulaC30H49N2O+
Molecular Weight453.74 g/mol
Exact Mass453.38
IUPAC Namedimethyl-[(6-methyl-5-phenylmethoxy-2-pyridinyl)methyl]-tetradecylazanium
SMILESCCCCCCCCCCCCCC[N+](C)(C)Cc1ccc(OCc2ccccc2)c(C)n1
InChIInChI=1S/C30H49N2O/c1-5-6-7-8-9-10-11-12-13-14-15-19-24-32(3,4)25-29-22-23-30(27(2)31-29)33-26-28-20-17-16-18-21-28/h16-18,20-23H,5-15,19,24-26H2,1-4H3/q+1
InChIKeyPNAMAHMLSMKUCK-UHFFFAOYSA-N
XLogP8.25
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds18
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.74
LogP ≤ 58.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dimethyl-[(6-methyl-5-phenylmethoxy-2-pyridinyl)methyl]-tetradecylazanium?
The IUPAC name of dimethyl-[(6-methyl-5-phenylmethoxy-2-pyridinyl)methyl]-tetradecylazanium (CID 166637578) is dimethyl-[(6-methyl-5-phenylmethoxy-2-pyridinyl)methyl]-tetradecylazanium.
What is the SMILES notation for dimethyl-[(6-methyl-5-phenylmethoxy-2-pyridinyl)methyl]-tetradecylazanium?
The canonical SMILES for dimethyl-[(6-methyl-5-phenylmethoxy-2-pyridinyl)methyl]-tetradecylazanium is CCCCCCCCCCCCCC[N+](C)(C)Cc1ccc(OCc2ccccc2)c(C)n1.
What is the InChIKey of dimethyl-[(6-methyl-5-phenylmethoxy-2-pyridinyl)methyl]-tetradecylazanium?
The InChIKey is PNAMAHMLSMKUCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H49N2O/c1-5-6-7-8-9-10-11-12-13-14-15-19-24-32(3,4)25-29-22-23-30(27(2)31-29)33-26-28-20-17-16-18-21-28/h16-18,20-23H,5-15,19,24-26H2,1-4H3/q+1.
What are the key properties of dimethyl-[(6-methyl-5-phenylmethoxy-2-pyridinyl)methyl]-tetradecylazanium?
dimethyl-[(6-methyl-5-phenylmethoxy-2-pyridinyl)methyl]-tetradecylazanium has a molecular weight of 453.74 g/mol, XLogP of 8.25, 18 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl-[(6-methyl-5-phenylmethoxy-2-pyridinyl)methyl]-tetradecylazanium is sourced from PubChem (CID 166637578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).