ethyl-methyl-(prop-2-enoylamino)-(4-propylheptan-4-yl)azanium chloride

C16H33ClN2O — CID 155677015

IUPACethyl-methyl-(prop-2-enoylamino)-(4-propylheptan-4-yl)azanium chloride
SMILESC=CC(=O)N[N+](C)(CC)C(CCC)(CCC)CCC.[Cl-]
InChIInChI=1S/C16H32N2O.ClH/c1-7-12-16(13-8-2,14-9-3)18(6,11-5)17-15(19)10-4;/h10H,4,7-9,11-14H2,1-3,5-6H3;1H
InChIKeyBPYWTXAXEDDBPW-UHFFFAOYSA-N
MW304.91 g/mol
LogP0.81
Rot. Bonds10

About ethyl-methyl-(prop-2-enoylamino)-(4-propylheptan-4-yl)azanium chloride

ethyl-methyl-(prop-2-enoylamino)-(4-propylheptan-4-yl)azanium chloride (PubChem CID 155677015) has the molecular formula C16H33ClN2O and a molecular weight of 304.91 g/mol. Its IUPAC name is ethyl-methyl-(prop-2-enoylamino)-(4-propylheptan-4-yl)azanium chloride.

Molecular Properties

Compound Nameethyl-methyl-(prop-2-enoylamino)-(4-propylheptan-4-yl)azanium chloride
PubChem CID155677015
Molecular FormulaC16H33ClN2O
Molecular Weight304.91 g/mol
Exact Mass304.23
IUPAC Nameethyl-methyl-(prop-2-enoylamino)-(4-propylheptan-4-yl)azanium chloride
SMILESC=CC(=O)N[N+](C)(CC)C(CCC)(CCC)CCC.[Cl-]
InChIInChI=1S/C16H32N2O.ClH/c1-7-12-16(13-8-2,14-9-3)18(6,11-5)17-15(19)10-4;/h10H,4,7-9,11-14H2,1-3,5-6H3;1H
InChIKeyBPYWTXAXEDDBPW-UHFFFAOYSA-N
XLogP0.81
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.91
LogP ≤ 50.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', '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-(prop-2-enoylamino)-(4-propylheptan-4-yl)azanium chloride?
The IUPAC name of ethyl-methyl-(prop-2-enoylamino)-(4-propylheptan-4-yl)azanium chloride (CID 155677015) is ethyl-methyl-(prop-2-enoylamino)-(4-propylheptan-4-yl)azanium chloride.
What is the SMILES notation for ethyl-methyl-(prop-2-enoylamino)-(4-propylheptan-4-yl)azanium chloride?
The canonical SMILES for ethyl-methyl-(prop-2-enoylamino)-(4-propylheptan-4-yl)azanium chloride is C=CC(=O)N[N+](C)(CC)C(CCC)(CCC)CCC.[Cl-].
What is the InChIKey of ethyl-methyl-(prop-2-enoylamino)-(4-propylheptan-4-yl)azanium chloride?
The InChIKey is BPYWTXAXEDDBPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32N2O.ClH/c1-7-12-16(13-8-2,14-9-3)18(6,11-5)17-15(19)10-4;/h10H,4,7-9,11-14H2,1-3,5-6H3;1H.
What are the key properties of ethyl-methyl-(prop-2-enoylamino)-(4-propylheptan-4-yl)azanium chloride?
ethyl-methyl-(prop-2-enoylamino)-(4-propylheptan-4-yl)azanium chloride has a molecular weight of 304.91 g/mol, XLogP of 0.81, 10 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl-methyl-(prop-2-enoylamino)-(4-propylheptan-4-yl)azanium chloride is sourced from PubChem (CID 155677015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).