1-aminoethylidene(5-methylhexyl)azanium;5-methylhexylazanium

C16H39N3+2 — CID 159027387

IUPAC1-aminoethylidene(5-methylhexyl)azanium;5-methylhexylazanium
SMILESC/C(N)=[NH+]\CCCCC(C)C.CC(C)CCCC[NH3+]
InChIInChI=1S/C9H20N2.C7H17N/c1-8(2)6-4-5-7-11-9(3)10;1-7(2)5-3-4-6-8/h8H,4-7H2,1-3H3,(H2,10,11);7H,3-6,8H2,1-2H3/p+2
InChIKeyJULJDGGXJYXVQU-UHFFFAOYSA-P
MW273.51 g/mol
LogP1.33
Rot. Bonds9

About 1-aminoethylidene(5-methylhexyl)azanium;5-methylhexylazanium

1-aminoethylidene(5-methylhexyl)azanium;5-methylhexylazanium (PubChem CID 159027387) has the molecular formula C16H39N3+2 and a molecular weight of 273.51 g/mol. Its IUPAC name is 1-aminoethylidene(5-methylhexyl)azanium;5-methylhexylazanium.

Molecular Properties

Compound Name1-aminoethylidene(5-methylhexyl)azanium;5-methylhexylazanium
PubChem CID159027387
Molecular FormulaC16H39N3+2
Molecular Weight273.51 g/mol
Exact Mass273.31
IUPAC Name1-aminoethylidene(5-methylhexyl)azanium;5-methylhexylazanium
SMILESC/C(N)=[NH+]\CCCCC(C)C.CC(C)CCCC[NH3+]
InChIInChI=1S/C9H20N2.C7H17N/c1-8(2)6-4-5-7-11-9(3)10;1-7(2)5-3-4-6-8/h8H,4-7H2,1-3H3,(H2,10,11);7H,3-6,8H2,1-2H3/p+2
InChIKeyJULJDGGXJYXVQU-UHFFFAOYSA-P
XLogP1.33
TPSA67.63 Ų
H-Bond Donors3
H-Bond Acceptors
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.51
LogP ≤ 51.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

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hexylazanium;16-methylheptadecanoate
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CID 88624041
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2-methylheptane;propan-2-ol;propan-2-one
CID 175261137
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hydroxylamine;2-methylnonadecane
CID 87902402

Frequently Asked Questions

What is the IUPAC name of 1-aminoethylidene(5-methylhexyl)azanium;5-methylhexylazanium?
The IUPAC name of 1-aminoethylidene(5-methylhexyl)azanium;5-methylhexylazanium (CID 159027387) is 1-aminoethylidene(5-methylhexyl)azanium;5-methylhexylazanium.
What is the SMILES notation for 1-aminoethylidene(5-methylhexyl)azanium;5-methylhexylazanium?
The canonical SMILES for 1-aminoethylidene(5-methylhexyl)azanium;5-methylhexylazanium is C/C(N)=[NH+]\CCCCC(C)C.CC(C)CCCC[NH3+].
What is the InChIKey of 1-aminoethylidene(5-methylhexyl)azanium;5-methylhexylazanium?
The InChIKey is JULJDGGXJYXVQU-UHFFFAOYSA-P. The full InChI is InChI=1S/C9H20N2.C7H17N/c1-8(2)6-4-5-7-11-9(3)10;1-7(2)5-3-4-6-8/h8H,4-7H2,1-3H3,(H2,10,11);7H,3-6,8H2,1-2H3/p+2.
What are the key properties of 1-aminoethylidene(5-methylhexyl)azanium;5-methylhexylazanium?
1-aminoethylidene(5-methylhexyl)azanium;5-methylhexylazanium has a molecular weight of 273.51 g/mol, XLogP of 1.33, 9 rotatable bonds, 3 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-aminoethylidene(5-methylhexyl)azanium;5-methylhexylazanium is sourced from PubChem (CID 159027387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).