hepta-1,6-dien-4-yl(2-hydroxyethyl)azanium chloride

C9H18ClNO — CID 18000068

IUPAChepta-1,6-dien-4-yl(2-hydroxyethyl)azanium chloride
SMILESC=CCC(CC=C)[NH2+]CCO.[Cl-]
InChIInChI=1S/C9H17NO.ClH/c1-3-5-9(6-4-2)10-7-8-11;/h3-4,9-11H,1-2,5-8H2;1H
InChIKeyLLFSPJFFYIZWOJ-UHFFFAOYSA-N
MW191.70 g/mol
LogP-2.93
Rot. Bonds7

About hepta-1,6-dien-4-yl(2-hydroxyethyl)azanium chloride

hepta-1,6-dien-4-yl(2-hydroxyethyl)azanium chloride (PubChem CID 18000068) has the molecular formula C9H18ClNO and a molecular weight of 191.70 g/mol. Its IUPAC name is hepta-1,6-dien-4-yl(2-hydroxyethyl)azanium chloride.

Molecular Properties

Compound Namehepta-1,6-dien-4-yl(2-hydroxyethyl)azanium chloride
PubChem CID18000068
Molecular FormulaC9H18ClNO
Molecular Weight191.70 g/mol
Exact Mass191.11
IUPAC Namehepta-1,6-dien-4-yl(2-hydroxyethyl)azanium chloride
SMILESC=CCC(CC=C)[NH2+]CCO.[Cl-]
InChIInChI=1S/C9H17NO.ClH/c1-3-5-9(6-4-2)10-7-8-11;/h3-4,9-11H,1-2,5-8H2;1H
InChIKeyLLFSPJFFYIZWOJ-UHFFFAOYSA-N
XLogP-2.93
TPSA36.84 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.70
LogP ≤ 5-2.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of hepta-1,6-dien-4-yl(2-hydroxyethyl)azanium chloride?
The IUPAC name of hepta-1,6-dien-4-yl(2-hydroxyethyl)azanium chloride (CID 18000068) is hepta-1,6-dien-4-yl(2-hydroxyethyl)azanium chloride.
What is the SMILES notation for hepta-1,6-dien-4-yl(2-hydroxyethyl)azanium chloride?
The canonical SMILES for hepta-1,6-dien-4-yl(2-hydroxyethyl)azanium chloride is C=CCC(CC=C)[NH2+]CCO.[Cl-].
What is the InChIKey of hepta-1,6-dien-4-yl(2-hydroxyethyl)azanium chloride?
The InChIKey is LLFSPJFFYIZWOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO.ClH/c1-3-5-9(6-4-2)10-7-8-11;/h3-4,9-11H,1-2,5-8H2;1H.
What are the key properties of hepta-1,6-dien-4-yl(2-hydroxyethyl)azanium chloride?
hepta-1,6-dien-4-yl(2-hydroxyethyl)azanium chloride has a molecular weight of 191.70 g/mol, XLogP of -2.93, 7 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for hepta-1,6-dien-4-yl(2-hydroxyethyl)azanium chloride is sourced from PubChem (CID 18000068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).