3-(2-decyl-4-methyltridecoxy)propylazanium

C27H58NO+ — CID 58882760

IUPAC3-(2-decyl-4-methyltridecoxy)propylazanium
SMILESCCCCCCCCCCC(COCCC[NH3+])CC(C)CCCCCCCCC
InChIInChI=1S/C27H57NO/c1-4-6-8-10-12-14-16-18-21-27(25-29-23-19-22-28)24-26(3)20-17-15-13-11-9-7-5-2/h26-27H,4-25,28H2,1-3H3/p+1
InChIKeyRFLREVXLTMQOOZ-UHFFFAOYSA-O
MW412.77 g/mol
LogP7.95
Rot. Bonds24

About 3-(2-decyl-4-methyltridecoxy)propylazanium

3-(2-decyl-4-methyltridecoxy)propylazanium (PubChem CID 58882760) has the molecular formula C27H58NO+ and a molecular weight of 412.77 g/mol. Its IUPAC name is 3-(2-decyl-4-methyltridecoxy)propylazanium.

Molecular Properties

Compound Name3-(2-decyl-4-methyltridecoxy)propylazanium
PubChem CID58882760
Molecular FormulaC27H58NO+
Molecular Weight412.77 g/mol
Exact Mass412.45
IUPAC Name3-(2-decyl-4-methyltridecoxy)propylazanium
SMILESCCCCCCCCCCC(COCCC[NH3+])CC(C)CCCCCCCCC
InChIInChI=1S/C27H57NO/c1-4-6-8-10-12-14-16-18-21-27(25-29-23-19-22-28)24-26(3)20-17-15-13-11-9-7-5-2/h26-27H,4-25,28H2,1-3H3/p+1
InChIKeyRFLREVXLTMQOOZ-UHFFFAOYSA-O
XLogP7.95
TPSA36.87 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds24
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.77
LogP ≤ 57.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 3-(2-decyl-4-methyltridecoxy)propylazanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

10-(butoxymethyl)henicosane
CID 87840055
6-(heptoxymethyl)tridecane
CID 87840359
7-(nonoxymethyl)pentadecane
CID 86224814
9-(tetradecoxymethyl)nonadecane
CID 142746550
9,17-dimethyl-11,13,15-trioctylpentacosane
CID 140909341
9-butyl-7-methylhexadecane
CID 90905022
9-(4-methylpentoxymethyl)nonadecane
CID 59523007
17-(hexadecoxymethyl)tritriacontan-15-ol
CID 139727197
6-methyl-8-propylhexadecane
CID 91357269
11-ethyl-9-methylhenicosane
CID 154589575
8-methyl-6-propyltetradecane
CID 90964105
6-methyl-8-propylpentadecane
CID 90954253

Frequently Asked Questions

What is the IUPAC name of 3-(2-decyl-4-methyltridecoxy)propylazanium?
The IUPAC name of 3-(2-decyl-4-methyltridecoxy)propylazanium (CID 58882760) is 3-(2-decyl-4-methyltridecoxy)propylazanium.
What is the SMILES notation for 3-(2-decyl-4-methyltridecoxy)propylazanium?
The canonical SMILES for 3-(2-decyl-4-methyltridecoxy)propylazanium is CCCCCCCCCCC(COCCC[NH3+])CC(C)CCCCCCCCC.
What is the InChIKey of 3-(2-decyl-4-methyltridecoxy)propylazanium?
The InChIKey is RFLREVXLTMQOOZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C27H57NO/c1-4-6-8-10-12-14-16-18-21-27(25-29-23-19-22-28)24-26(3)20-17-15-13-11-9-7-5-2/h26-27H,4-25,28H2,1-3H3/p+1.
What are the key properties of 3-(2-decyl-4-methyltridecoxy)propylazanium?
3-(2-decyl-4-methyltridecoxy)propylazanium has a molecular weight of 412.77 g/mol, XLogP of 7.95, 24 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-decyl-4-methyltridecoxy)propylazanium is sourced from PubChem (CID 58882760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).