dimethyl-bis(prop-2-enyl)azanium;prop-2-enenitrile;prop-2-ene-1-thiol;chloride

C14H25ClN2S — CID 175156834

IUPACdimethyl-bis(prop-2-enyl)azanium;prop-2-enenitrile;prop-2-ene-1-thiol;chloride
SMILESC=CC#N.C=CCS.C=CC[N+](C)(C)CC=C.[Cl-]
InChIInChI=1S/C8H16N.C3H3N.C3H6S.ClH/c1-5-7-9(3,4)8-6-2;2*1-2-3-4;/h5-6H,1-2,7-8H2,3-4H3;2H,1H2;2,4H,1,3H2;1H/q+1;;;/p-1
InChIKeyMZGMRXSFMCXSKT-UHFFFAOYSA-M
MW288.89 g/mol
LogP0.24
Rot. Bonds5

About dimethyl-bis(prop-2-enyl)azanium;prop-2-enenitrile;prop-2-ene-1-thiol;chloride

dimethyl-bis(prop-2-enyl)azanium;prop-2-enenitrile;prop-2-ene-1-thiol;chloride (PubChem CID 175156834) has the molecular formula C14H25ClN2S and a molecular weight of 288.89 g/mol. Its IUPAC name is dimethyl-bis(prop-2-enyl)azanium;prop-2-enenitrile;prop-2-ene-1-thiol;chloride.

Molecular Properties

Compound Namedimethyl-bis(prop-2-enyl)azanium;prop-2-enenitrile;prop-2-ene-1-thiol;chloride
PubChem CID175156834
Molecular FormulaC14H25ClN2S
Molecular Weight288.89 g/mol
Exact Mass288.14
IUPAC Namedimethyl-bis(prop-2-enyl)azanium;prop-2-enenitrile;prop-2-ene-1-thiol;chloride
SMILESC=CC#N.C=CCS.C=CC[N+](C)(C)CC=C.[Cl-]
InChIInChI=1S/C8H16N.C3H3N.C3H6S.ClH/c1-5-7-9(3,4)8-6-2;2*1-2-3-4;/h5-6H,1-2,7-8H2,3-4H3;2H,1H2;2,4H,1,3H2;1H/q+1;;;/p-1
InChIKeyMZGMRXSFMCXSKT-UHFFFAOYSA-M
XLogP0.24
TPSA23.79 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.89
LogP ≤ 50.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

dimethyl-bis(prop-2-enyl)azanium;chloride;hydrate
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dimethyl-bis(prop-2-enyl)azanium;polane;chloride
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methyl-tris(prop-2-enyl)azanium;chloride;hydrate
CID 139647541
prop-2-enenitrile;dihydrate
CID 175150408
but-1-ene;ethyl-dimethyl-prop-2-enylazanium;chloride
CID 174921131
dimethyl-bis(prop-2-enyl)azanium nitrate
CID 19988438
methanol;prop-2-enenitrile
CID 19700097
CID 159057552
CID 159057552
CID 163776931
CID 163776931
platinum;prop-2-enenitrile
CID 159226691
platinum;prop-2-ene-1-thiol
CID 174777165

Frequently Asked Questions

What is the IUPAC name of dimethyl-bis(prop-2-enyl)azanium;prop-2-enenitrile;prop-2-ene-1-thiol;chloride?
The IUPAC name of dimethyl-bis(prop-2-enyl)azanium;prop-2-enenitrile;prop-2-ene-1-thiol;chloride (CID 175156834) is dimethyl-bis(prop-2-enyl)azanium;prop-2-enenitrile;prop-2-ene-1-thiol;chloride.
What is the SMILES notation for dimethyl-bis(prop-2-enyl)azanium;prop-2-enenitrile;prop-2-ene-1-thiol;chloride?
The canonical SMILES for dimethyl-bis(prop-2-enyl)azanium;prop-2-enenitrile;prop-2-ene-1-thiol;chloride is C=CC#N.C=CCS.C=CC[N+](C)(C)CC=C.[Cl-].
What is the InChIKey of dimethyl-bis(prop-2-enyl)azanium;prop-2-enenitrile;prop-2-ene-1-thiol;chloride?
The InChIKey is MZGMRXSFMCXSKT-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H16N.C3H3N.C3H6S.ClH/c1-5-7-9(3,4)8-6-2;2*1-2-3-4;/h5-6H,1-2,7-8H2,3-4H3;2H,1H2;2,4H,1,3H2;1H/q+1;;;/p-1.
What are the key properties of dimethyl-bis(prop-2-enyl)azanium;prop-2-enenitrile;prop-2-ene-1-thiol;chloride?
dimethyl-bis(prop-2-enyl)azanium;prop-2-enenitrile;prop-2-ene-1-thiol;chloride has a molecular weight of 288.89 g/mol, XLogP of 0.24, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl-bis(prop-2-enyl)azanium;prop-2-enenitrile;prop-2-ene-1-thiol;chloride is sourced from PubChem (CID 175156834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).