ethyl-methyl-(2-oxoheptadecyl)-prop-2-enylazanium chloride

C23H46ClNO — CID 174486117

IUPACethyl-methyl-(2-oxoheptadecyl)-prop-2-enylazanium chloride
SMILESC=CC[N+](C)(CC)CC(=O)CCCCCCCCCCCCCCC.[Cl-]
InChIInChI=1S/C23H46NO.ClH/c1-5-8-9-10-11-12-13-14-15-16-17-18-19-20-23(25)22-24(4,7-3)21-6-2;/h6H,2,5,7-22H2,1,3-4H3;1H/q+1;/p-1
InChIKeyGMIIYTORHPVZLC-UHFFFAOYSA-M
MW388.08 g/mol
LogP3.69
Rot. Bonds19

About ethyl-methyl-(2-oxoheptadecyl)-prop-2-enylazanium chloride

ethyl-methyl-(2-oxoheptadecyl)-prop-2-enylazanium chloride (PubChem CID 174486117) has the molecular formula C23H46ClNO and a molecular weight of 388.08 g/mol. Its IUPAC name is ethyl-methyl-(2-oxoheptadecyl)-prop-2-enylazanium chloride.

Molecular Properties

Compound Nameethyl-methyl-(2-oxoheptadecyl)-prop-2-enylazanium chloride
PubChem CID174486117
Molecular FormulaC23H46ClNO
Molecular Weight388.08 g/mol
Exact Mass387.33
IUPAC Nameethyl-methyl-(2-oxoheptadecyl)-prop-2-enylazanium chloride
SMILESC=CC[N+](C)(CC)CC(=O)CCCCCCCCCCCCCCC.[Cl-]
InChIInChI=1S/C23H46NO.ClH/c1-5-8-9-10-11-12-13-14-15-16-17-18-19-20-23(25)22-24(4,7-3)21-6-2;/h6H,2,5,7-22H2,1,3-4H3;1H/q+1;/p-1
InChIKeyGMIIYTORHPVZLC-UHFFFAOYSA-M
XLogP3.69
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds19
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.08
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl-methyl-(2-oxoheptadecyl)-prop-2-enylazanium chloride?
The IUPAC name of ethyl-methyl-(2-oxoheptadecyl)-prop-2-enylazanium chloride (CID 174486117) is ethyl-methyl-(2-oxoheptadecyl)-prop-2-enylazanium chloride.
What is the SMILES notation for ethyl-methyl-(2-oxoheptadecyl)-prop-2-enylazanium chloride?
The canonical SMILES for ethyl-methyl-(2-oxoheptadecyl)-prop-2-enylazanium chloride is C=CC[N+](C)(CC)CC(=O)CCCCCCCCCCCCCCC.[Cl-].
What is the InChIKey of ethyl-methyl-(2-oxoheptadecyl)-prop-2-enylazanium chloride?
The InChIKey is GMIIYTORHPVZLC-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H46NO.ClH/c1-5-8-9-10-11-12-13-14-15-16-17-18-19-20-23(25)22-24(4,7-3)21-6-2;/h6H,2,5,7-22H2,1,3-4H3;1H/q+1;/p-1.
What are the key properties of ethyl-methyl-(2-oxoheptadecyl)-prop-2-enylazanium chloride?
ethyl-methyl-(2-oxoheptadecyl)-prop-2-enylazanium chloride has a molecular weight of 388.08 g/mol, XLogP of 3.69, 19 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl-methyl-(2-oxoheptadecyl)-prop-2-enylazanium chloride is sourced from PubChem (CID 174486117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).