bis(dimethyl-bis(prop-2-enyl)azanium);2-propylideneoctanoate;chloride

C27H51ClN2O2 — CID 173329281

IUPACbis(dimethyl-bis(prop-2-enyl)azanium);2-propylideneoctanoate;chloride
SMILESC=CC[N+](C)(C)CC=C.C=CC[N+](C)(C)CC=C.CCC=C(CCCCCC)C(=O)[O-].[Cl-]
InChIInChI=1S/C11H20O2.2C8H16N.ClH/c1-3-5-6-7-9-10(8-4-2)11(12)13;2*1-5-7-9(3,4)8-6-2;/h8H,3-7,9H2,1-2H3,(H,12,13);2*5-6H,1-2,7-8H2,3-4H3;1H/q;2*+1;/p-2
InChIKeyAGDKYHIQEQDYGI-UHFFFAOYSA-L
MW471.17 g/mol
LogP1.92
Rot. Bonds15

About bis(dimethyl-bis(prop-2-enyl)azanium);2-propylideneoctanoate;chloride

bis(dimethyl-bis(prop-2-enyl)azanium);2-propylideneoctanoate;chloride (PubChem CID 173329281) has the molecular formula C27H51ClN2O2 and a molecular weight of 471.17 g/mol. Its IUPAC name is bis(dimethyl-bis(prop-2-enyl)azanium);2-propylideneoctanoate;chloride.

Molecular Properties

Compound Namebis(dimethyl-bis(prop-2-enyl)azanium);2-propylideneoctanoate;chloride
PubChem CID173329281
Molecular FormulaC27H51ClN2O2
Molecular Weight471.17 g/mol
Exact Mass470.36
IUPAC Namebis(dimethyl-bis(prop-2-enyl)azanium);2-propylideneoctanoate;chloride
SMILESC=CC[N+](C)(C)CC=C.C=CC[N+](C)(C)CC=C.CCC=C(CCCCCC)C(=O)[O-].[Cl-]
InChIInChI=1S/C11H20O2.2C8H16N.ClH/c1-3-5-6-7-9-10(8-4-2)11(12)13;2*1-5-7-9(3,4)8-6-2;/h8H,3-7,9H2,1-2H3,(H,12,13);2*5-6H,1-2,7-8H2,3-4H3;1H/q;2*+1;/p-2
InChIKeyAGDKYHIQEQDYGI-UHFFFAOYSA-L
XLogP1.92
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.17
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

sodium (Z)-2-propylpent-2-enoate
CID 23705024
[(Z)-docos-13-enoyl]-dimethyl-prop-2-enylazanium chloride
CID 174902926
dimethyl-prop-2-enyl-[3-(tetradecanoylamino)propyl]azanium
CID 22770245
3-[bis(2-carboxyethyl)phosphanyl]propanoic acid;hexadecyl-dimethyl-prop-2-enylazanium;chloride;hydrochloride
CID 175005609
hexyl-dimethyl-prop-2-enylazanium
CID 123825197
disodium;(Z)-2-octadecylbut-2-enedioate
CID 87072722
strontium (Z)-2-dodecylbut-2-enedioate
CID 140979264
calcium (E)-2-octadecylbut-2-enedioate
CID 174675129
dimagnesium bis((Z)-2-decylbut-2-enedioate)
CID 159372540
azane;decyl-dimethyl-prop-2-enylazanium;chloride;hydrochloride
CID 174658869
dimagnesium bis((Z)-2-nonylbut-2-enedioate)
CID 158045623
magnesium (Z)-2-dodecylbut-2-enedioate
CID 140979262

Frequently Asked Questions

What is the IUPAC name of bis(dimethyl-bis(prop-2-enyl)azanium);2-propylideneoctanoate;chloride?
The IUPAC name of bis(dimethyl-bis(prop-2-enyl)azanium);2-propylideneoctanoate;chloride (CID 173329281) is bis(dimethyl-bis(prop-2-enyl)azanium);2-propylideneoctanoate;chloride.
What is the SMILES notation for bis(dimethyl-bis(prop-2-enyl)azanium);2-propylideneoctanoate;chloride?
The canonical SMILES for bis(dimethyl-bis(prop-2-enyl)azanium);2-propylideneoctanoate;chloride is C=CC[N+](C)(C)CC=C.C=CC[N+](C)(C)CC=C.CCC=C(CCCCCC)C(=O)[O-].[Cl-].
What is the InChIKey of bis(dimethyl-bis(prop-2-enyl)azanium);2-propylideneoctanoate;chloride?
The InChIKey is AGDKYHIQEQDYGI-UHFFFAOYSA-L. The full InChI is InChI=1S/C11H20O2.2C8H16N.ClH/c1-3-5-6-7-9-10(8-4-2)11(12)13;2*1-5-7-9(3,4)8-6-2;/h8H,3-7,9H2,1-2H3,(H,12,13);2*5-6H,1-2,7-8H2,3-4H3;1H/q;2*+1;/p-2.
What are the key properties of bis(dimethyl-bis(prop-2-enyl)azanium);2-propylideneoctanoate;chloride?
bis(dimethyl-bis(prop-2-enyl)azanium);2-propylideneoctanoate;chloride has a molecular weight of 471.17 g/mol, XLogP of 1.92, 15 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for bis(dimethyl-bis(prop-2-enyl)azanium);2-propylideneoctanoate;chloride is sourced from PubChem (CID 173329281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).