[2-(dicyclohexylamino)-2-oxoethyl]-methyl-bis(prop-2-enyl)azanium chloride

C21H37ClN2O — CID 88621980

IUPAC[2-(dicyclohexylamino)-2-oxoethyl]-methyl-bis(prop-2-enyl)azanium chloride
SMILESC=CC[N+](C)(CC=C)CC(=O)N(C1CCCCC1)C1CCCCC1.[Cl-]
InChIInChI=1S/C21H37N2O.ClH/c1-4-16-23(3,17-5-2)18-21(24)22(19-12-8-6-9-13-19)20-14-10-7-11-15-20;/h4-5,19-20H,1-2,6-18H2,3H3;1H/q+1;/p-1
InChIKeyVUFFHMKSAOYFNI-UHFFFAOYSA-M
MW368.99 g/mol
LogP1.30
Rot. Bonds8

About [2-(dicyclohexylamino)-2-oxoethyl]-methyl-bis(prop-2-enyl)azanium chloride

[2-(dicyclohexylamino)-2-oxoethyl]-methyl-bis(prop-2-enyl)azanium chloride (PubChem CID 88621980) has the molecular formula C21H37ClN2O and a molecular weight of 368.99 g/mol. Its IUPAC name is [2-(dicyclohexylamino)-2-oxoethyl]-methyl-bis(prop-2-enyl)azanium chloride.

Molecular Properties

Compound Name[2-(dicyclohexylamino)-2-oxoethyl]-methyl-bis(prop-2-enyl)azanium chloride
PubChem CID88621980
Molecular FormulaC21H37ClN2O
Molecular Weight368.99 g/mol
Exact Mass368.26
IUPAC Name[2-(dicyclohexylamino)-2-oxoethyl]-methyl-bis(prop-2-enyl)azanium chloride
SMILESC=CC[N+](C)(CC=C)CC(=O)N(C1CCCCC1)C1CCCCC1.[Cl-]
InChIInChI=1S/C21H37N2O.ClH/c1-4-16-23(3,17-5-2)18-21(24)22(19-12-8-6-9-13-19)20-14-10-7-11-15-20;/h4-5,19-20H,1-2,6-18H2,3H3;1H/q+1;/p-1
InChIKeyVUFFHMKSAOYFNI-UHFFFAOYSA-M
XLogP1.30
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.99
LogP ≤ 51.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'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 [2-(dicyclohexylamino)-2-oxoethyl]-methyl-bis(prop-2-enyl)azanium chloride?
The IUPAC name of [2-(dicyclohexylamino)-2-oxoethyl]-methyl-bis(prop-2-enyl)azanium chloride (CID 88621980) is [2-(dicyclohexylamino)-2-oxoethyl]-methyl-bis(prop-2-enyl)azanium chloride.
What is the SMILES notation for [2-(dicyclohexylamino)-2-oxoethyl]-methyl-bis(prop-2-enyl)azanium chloride?
The canonical SMILES for [2-(dicyclohexylamino)-2-oxoethyl]-methyl-bis(prop-2-enyl)azanium chloride is C=CC[N+](C)(CC=C)CC(=O)N(C1CCCCC1)C1CCCCC1.[Cl-].
What is the InChIKey of [2-(dicyclohexylamino)-2-oxoethyl]-methyl-bis(prop-2-enyl)azanium chloride?
The InChIKey is VUFFHMKSAOYFNI-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H37N2O.ClH/c1-4-16-23(3,17-5-2)18-21(24)22(19-12-8-6-9-13-19)20-14-10-7-11-15-20;/h4-5,19-20H,1-2,6-18H2,3H3;1H/q+1;/p-1.
What are the key properties of [2-(dicyclohexylamino)-2-oxoethyl]-methyl-bis(prop-2-enyl)azanium chloride?
[2-(dicyclohexylamino)-2-oxoethyl]-methyl-bis(prop-2-enyl)azanium chloride has a molecular weight of 368.99 g/mol, XLogP of 1.30, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(dicyclohexylamino)-2-oxoethyl]-methyl-bis(prop-2-enyl)azanium chloride is sourced from PubChem (CID 88621980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).