hexyl-dimethyl-[1-(prop-2-enoylamino)propyl]azanium chloride

C14H29ClN2O — CID 20553581

IUPAChexyl-dimethyl-[1-(prop-2-enoylamino)propyl]azanium chloride
SMILESC=CC(=O)NC(CC)[N+](C)(C)CCCCCC.[Cl-]
InChIInChI=1S/C14H28N2O.ClH/c1-6-9-10-11-12-16(4,5)13(7-2)15-14(17)8-3;/h8,13H,3,6-7,9-12H2,1-2,4-5H3;1H
InChIKeyJEGGMJKODVQFND-UHFFFAOYSA-N
MW276.85 g/mol
LogP-0.31
Rot. Bonds9

About hexyl-dimethyl-[1-(prop-2-enoylamino)propyl]azanium chloride

hexyl-dimethyl-[1-(prop-2-enoylamino)propyl]azanium chloride (PubChem CID 20553581) has the molecular formula C14H29ClN2O and a molecular weight of 276.85 g/mol. Its IUPAC name is hexyl-dimethyl-[1-(prop-2-enoylamino)propyl]azanium chloride.

Molecular Properties

Compound Namehexyl-dimethyl-[1-(prop-2-enoylamino)propyl]azanium chloride
PubChem CID20553581
Molecular FormulaC14H29ClN2O
Molecular Weight276.85 g/mol
Exact Mass276.20
IUPAC Namehexyl-dimethyl-[1-(prop-2-enoylamino)propyl]azanium chloride
SMILESC=CC(=O)NC(CC)[N+](C)(C)CCCCCC.[Cl-]
InChIInChI=1S/C14H28N2O.ClH/c1-6-9-10-11-12-16(4,5)13(7-2)15-14(17)8-3;/h8,13H,3,6-7,9-12H2,1-2,4-5H3;1H
InChIKeyJEGGMJKODVQFND-UHFFFAOYSA-N
XLogP-0.31
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.85
LogP ≤ 5-0.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', '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 hexyl-dimethyl-[1-(prop-2-enoylamino)propyl]azanium chloride?
The IUPAC name of hexyl-dimethyl-[1-(prop-2-enoylamino)propyl]azanium chloride (CID 20553581) is hexyl-dimethyl-[1-(prop-2-enoylamino)propyl]azanium chloride.
What is the SMILES notation for hexyl-dimethyl-[1-(prop-2-enoylamino)propyl]azanium chloride?
The canonical SMILES for hexyl-dimethyl-[1-(prop-2-enoylamino)propyl]azanium chloride is C=CC(=O)NC(CC)[N+](C)(C)CCCCCC.[Cl-].
What is the InChIKey of hexyl-dimethyl-[1-(prop-2-enoylamino)propyl]azanium chloride?
The InChIKey is JEGGMJKODVQFND-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28N2O.ClH/c1-6-9-10-11-12-16(4,5)13(7-2)15-14(17)8-3;/h8,13H,3,6-7,9-12H2,1-2,4-5H3;1H.
What are the key properties of hexyl-dimethyl-[1-(prop-2-enoylamino)propyl]azanium chloride?
hexyl-dimethyl-[1-(prop-2-enoylamino)propyl]azanium chloride has a molecular weight of 276.85 g/mol, XLogP of -0.31, 9 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for hexyl-dimethyl-[1-(prop-2-enoylamino)propyl]azanium chloride is sourced from PubChem (CID 20553581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).