3-[2-azaniumyloctanoyl(phenylmethoxy)amino]propyl-trimethylazanium

C21H39N3O2+2 — CID 71591626

IUPAC3-[2-azaniumyloctanoyl(phenylmethoxy)amino]propyl-trimethylazanium
SMILESCCCCCCC([NH3+])C(=O)N(CCC[N+](C)(C)C)OCc1ccccc1
InChIInChI=1S/C21H38N3O2/c1-5-6-7-11-15-20(22)21(25)23(16-12-17-24(2,3)4)26-18-19-13-9-8-10-14-19/h8-10,13-14,20H,5-7,11-12,15-18,22H2,1-4H3/q+1/p+1
InChIKeyMQTSDTBUYMEDMS-UHFFFAOYSA-O
MW365.56 g/mol
LogP2.62
Rot. Bonds13

About 3-[2-azaniumyloctanoyl(phenylmethoxy)amino]propyl-trimethylazanium

3-[2-azaniumyloctanoyl(phenylmethoxy)amino]propyl-trimethylazanium (PubChem CID 71591626) has the molecular formula C21H39N3O2+2 and a molecular weight of 365.56 g/mol. Its IUPAC name is 3-[2-azaniumyloctanoyl(phenylmethoxy)amino]propyl-trimethylazanium.

Molecular Properties

Compound Name3-[2-azaniumyloctanoyl(phenylmethoxy)amino]propyl-trimethylazanium
PubChem CID71591626
Molecular FormulaC21H39N3O2+2
Molecular Weight365.56 g/mol
Exact Mass365.30
IUPAC Name3-[2-azaniumyloctanoyl(phenylmethoxy)amino]propyl-trimethylazanium
SMILESCCCCCCC([NH3+])C(=O)N(CCC[N+](C)(C)C)OCc1ccccc1
InChIInChI=1S/C21H38N3O2/c1-5-6-7-11-15-20(22)21(25)23(16-12-17-24(2,3)4)26-18-19-13-9-8-10-14-19/h8-10,13-14,20H,5-7,11-12,15-18,22H2,1-4H3/q+1/p+1
InChIKeyMQTSDTBUYMEDMS-UHFFFAOYSA-O
XLogP2.62
TPSA57.18 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.56
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-azaniumyloctanoyl(phenylmethoxy)amino]propyl-trimethylazanium?
The IUPAC name of 3-[2-azaniumyloctanoyl(phenylmethoxy)amino]propyl-trimethylazanium (CID 71591626) is 3-[2-azaniumyloctanoyl(phenylmethoxy)amino]propyl-trimethylazanium.
What is the SMILES notation for 3-[2-azaniumyloctanoyl(phenylmethoxy)amino]propyl-trimethylazanium?
The canonical SMILES for 3-[2-azaniumyloctanoyl(phenylmethoxy)amino]propyl-trimethylazanium is CCCCCCC([NH3+])C(=O)N(CCC[N+](C)(C)C)OCc1ccccc1.
What is the InChIKey of 3-[2-azaniumyloctanoyl(phenylmethoxy)amino]propyl-trimethylazanium?
The InChIKey is MQTSDTBUYMEDMS-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H38N3O2/c1-5-6-7-11-15-20(22)21(25)23(16-12-17-24(2,3)4)26-18-19-13-9-8-10-14-19/h8-10,13-14,20H,5-7,11-12,15-18,22H2,1-4H3/q+1/p+1.
What are the key properties of 3-[2-azaniumyloctanoyl(phenylmethoxy)amino]propyl-trimethylazanium?
3-[2-azaniumyloctanoyl(phenylmethoxy)amino]propyl-trimethylazanium has a molecular weight of 365.56 g/mol, XLogP of 2.62, 13 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-azaniumyloctanoyl(phenylmethoxy)amino]propyl-trimethylazanium is sourced from PubChem (CID 71591626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).