trimethyl-[6-(prop-2-enoylamino)hexyl]azanium

C12H25N2O+ — CID 23435061

IUPACtrimethyl-[6-(prop-2-enoylamino)hexyl]azanium
SMILESC=CC(=O)NCCCCCC[N+](C)(C)C
InChIInChI=1S/C12H24N2O/c1-5-12(15)13-10-8-6-7-9-11-14(2,3)4/h5H,1,6-11H2,2-4H3/p+1
InChIKeyWAFHGEHGNQDTGU-UHFFFAOYSA-O
MW213.34 g/mol
LogP1.56
Rot. Bonds8

About trimethyl-[6-(prop-2-enoylamino)hexyl]azanium

trimethyl-[6-(prop-2-enoylamino)hexyl]azanium (PubChem CID 23435061) has the molecular formula C12H25N2O+ and a molecular weight of 213.34 g/mol. Its IUPAC name is trimethyl-[6-(prop-2-enoylamino)hexyl]azanium.

Molecular Properties

Compound Nametrimethyl-[6-(prop-2-enoylamino)hexyl]azanium
PubChem CID23435061
Molecular FormulaC12H25N2O+
Molecular Weight213.34 g/mol
Exact Mass213.20
IUPAC Nametrimethyl-[6-(prop-2-enoylamino)hexyl]azanium
SMILESC=CC(=O)NCCCCCC[N+](C)(C)C
InChIInChI=1S/C12H24N2O/c1-5-12(15)13-10-8-6-7-9-11-14(2,3)4/h5H,1,6-11H2,2-4H3/p+1
InChIKeyWAFHGEHGNQDTGU-UHFFFAOYSA-O
XLogP1.56
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.34
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of trimethyl-[6-(prop-2-enoylamino)hexyl]azanium?
The IUPAC name of trimethyl-[6-(prop-2-enoylamino)hexyl]azanium (CID 23435061) is trimethyl-[6-(prop-2-enoylamino)hexyl]azanium.
What is the SMILES notation for trimethyl-[6-(prop-2-enoylamino)hexyl]azanium?
The canonical SMILES for trimethyl-[6-(prop-2-enoylamino)hexyl]azanium is C=CC(=O)NCCCCCC[N+](C)(C)C.
What is the InChIKey of trimethyl-[6-(prop-2-enoylamino)hexyl]azanium?
The InChIKey is WAFHGEHGNQDTGU-UHFFFAOYSA-O. The full InChI is InChI=1S/C12H24N2O/c1-5-12(15)13-10-8-6-7-9-11-14(2,3)4/h5H,1,6-11H2,2-4H3/p+1.
What are the key properties of trimethyl-[6-(prop-2-enoylamino)hexyl]azanium?
trimethyl-[6-(prop-2-enoylamino)hexyl]azanium has a molecular weight of 213.34 g/mol, XLogP of 1.56, 8 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl-[6-(prop-2-enoylamino)hexyl]azanium is sourced from PubChem (CID 23435061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).