[2-(hexadecylamino)phenyl]-trimethylazanium

C25H47N2+ — CID 21226594

IUPAC[2-(hexadecylamino)phenyl]-trimethylazanium
SMILESCCCCCCCCCCCCCCCCNc1ccccc1[N+](C)(C)C
InChIInChI=1S/C25H47N2/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-20-23-26-24-21-18-19-22-25(24)27(2,3)4/h18-19,21-22,26H,5-17,20,23H2,1-4H3/q+1
InChIKeyQIGZGRKNXGJKJE-UHFFFAOYSA-N
MW375.67 g/mol
LogP7.78
Rot. Bonds17

About [2-(hexadecylamino)phenyl]-trimethylazanium

[2-(hexadecylamino)phenyl]-trimethylazanium (PubChem CID 21226594) has the molecular formula C25H47N2+ and a molecular weight of 375.67 g/mol. Its IUPAC name is [2-(hexadecylamino)phenyl]-trimethylazanium.

Molecular Properties

Compound Name[2-(hexadecylamino)phenyl]-trimethylazanium
PubChem CID21226594
Molecular FormulaC25H47N2+
Molecular Weight375.67 g/mol
Exact Mass375.37
IUPAC Name[2-(hexadecylamino)phenyl]-trimethylazanium
SMILESCCCCCCCCCCCCCCCCNc1ccccc1[N+](C)(C)C
InChIInChI=1S/C25H47N2/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-20-23-26-24-21-18-19-22-25(24)27(2,3)4/h18-19,21-22,26H,5-17,20,23H2,1-4H3/q+1
InChIKeyQIGZGRKNXGJKJE-UHFFFAOYSA-N
XLogP7.78
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds17
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.67
LogP ≤ 57.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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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Related Compounds

1-N,2-N-di(nonyl)benzene-1,2-diamine
CID 141284626
2-(hexadecylamino)phenol
CID 154256819
N-nonylnaphthalen-1-amine
CID 63488249
N-icosylnaphthalen-1-amine
CID 53260207
N-heptyl-2-methylsulfanylaniline
CID 43683418
1-N-heptyl-2-N,2-N-dimethylbenzene-1,2-diamine
CID 21311748
N-pentyl-2-[2-(pentylamino)phenyl]sulfanylaniline
CID 67638434
2-(dodecylamino)benzonitrile
CID 63488308
2-ethoxy-N-nonylaniline
CID 43129179
N-decyl-2-(4-methylpentan-2-yl)aniline
CID 150856214
N-pentyl-2-propan-2-ylaniline
CID 29268175
2-(tetradecylamino)benzoic acid
CID 15090293

Frequently Asked Questions

What is the IUPAC name of [2-(hexadecylamino)phenyl]-trimethylazanium?
The IUPAC name of [2-(hexadecylamino)phenyl]-trimethylazanium (CID 21226594) is [2-(hexadecylamino)phenyl]-trimethylazanium.
What is the SMILES notation for [2-(hexadecylamino)phenyl]-trimethylazanium?
The canonical SMILES for [2-(hexadecylamino)phenyl]-trimethylazanium is CCCCCCCCCCCCCCCCNc1ccccc1[N+](C)(C)C.
What is the InChIKey of [2-(hexadecylamino)phenyl]-trimethylazanium?
The InChIKey is QIGZGRKNXGJKJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H47N2/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-20-23-26-24-21-18-19-22-25(24)27(2,3)4/h18-19,21-22,26H,5-17,20,23H2,1-4H3/q+1.
What are the key properties of [2-(hexadecylamino)phenyl]-trimethylazanium?
[2-(hexadecylamino)phenyl]-trimethylazanium has a molecular weight of 375.67 g/mol, XLogP of 7.78, 17 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(hexadecylamino)phenyl]-trimethylazanium is sourced from PubChem (CID 21226594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).