12-aminododecyl(trimethyl)azanium;azane;hydrate

C15H40N3O+ — CID 174892223

IUPAC12-aminododecyl(trimethyl)azanium;azane;hydrate
SMILESC[N+](C)(C)CCCCCCCCCCCCN.N.O
InChIInChI=1S/C15H35N2.H3N.H2O/c1-17(2,3)15-13-11-9-7-5-4-6-8-10-12-14-16;;/h4-16H2,1-3H3;1H3;1H2/q+1;;
InChIKeyXXPXDUMTGRWBDN-UHFFFAOYSA-N
MW278.50 g/mol
LogP2.89
Rot. Bonds12

About 12-aminododecyl(trimethyl)azanium;azane;hydrate

12-aminododecyl(trimethyl)azanium;azane;hydrate (PubChem CID 174892223) has the molecular formula C15H40N3O+ and a molecular weight of 278.50 g/mol. Its IUPAC name is 12-aminododecyl(trimethyl)azanium;azane;hydrate.

Molecular Properties

Compound Name12-aminododecyl(trimethyl)azanium;azane;hydrate
PubChem CID174892223
Molecular FormulaC15H40N3O+
Molecular Weight278.50 g/mol
Exact Mass278.32
IUPAC Name12-aminododecyl(trimethyl)azanium;azane;hydrate
SMILESC[N+](C)(C)CCCCCCCCCCCCN.N.O
InChIInChI=1S/C15H35N2.H3N.H2O/c1-17(2,3)15-13-11-9-7-5-4-6-8-10-12-14-16;;/h4-16H2,1-3H3;1H3;1H2/q+1;;
InChIKeyXXPXDUMTGRWBDN-UHFFFAOYSA-N
XLogP2.89
TPSA92.52 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.50
LogP ≤ 52.89
H-Bond Donors ≤ 52
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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Related Compounds

17-aminoheptadecyl(trimethyl)azanium
CID 155769924
19-aminononadecyl(trimethyl)azanium
CID 155769982
14-aminotetradecyl(trimethyl)azanium
CID 155769967
15-aminopentadecyl(trimethyl)azanium
CID 155769921
3-aminopropyl(trimethyl)azanium;hydrochloride
CID 173485800
trimethyl-[20-(trimethylazaniumyl)icosyl]azanium
CID 10318705
trimethyl-[5-(trimethylazaniumyl)pentyl]azanium diiodide
CID 21353
tetrakis(trimethyl-[10-(trimethylazaniumyl)decyl]azanium);octaiodide
CID 173060606
trimethyl-[22-(trimethylazaniumyl)docosyl]azanium dichloride
CID 71335073
trimethyl-[10-(trimethylazaniumyl)decyl]azanium dibromide
CID 10921
azane;decyl(trimethyl)azanium;hydrate
CID 174762384
aminomethyl-dimethyl-[6-(trimethylazaniumyl)hexyl]azanium
CID 173080790

Frequently Asked Questions

What is the IUPAC name of 12-aminododecyl(trimethyl)azanium;azane;hydrate?
The IUPAC name of 12-aminododecyl(trimethyl)azanium;azane;hydrate (CID 174892223) is 12-aminododecyl(trimethyl)azanium;azane;hydrate.
What is the SMILES notation for 12-aminododecyl(trimethyl)azanium;azane;hydrate?
The canonical SMILES for 12-aminododecyl(trimethyl)azanium;azane;hydrate is C[N+](C)(C)CCCCCCCCCCCCN.N.O.
What is the InChIKey of 12-aminododecyl(trimethyl)azanium;azane;hydrate?
The InChIKey is XXPXDUMTGRWBDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H35N2.H3N.H2O/c1-17(2,3)15-13-11-9-7-5-4-6-8-10-12-14-16;;/h4-16H2,1-3H3;1H3;1H2/q+1;;.
What are the key properties of 12-aminododecyl(trimethyl)azanium;azane;hydrate?
12-aminododecyl(trimethyl)azanium;azane;hydrate has a molecular weight of 278.50 g/mol, XLogP of 2.89, 12 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 12-aminododecyl(trimethyl)azanium;azane;hydrate is sourced from PubChem (CID 174892223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).