bis(ethyl-dimethyl-propylazanium);ethyl sulfate;[(Z)-octadec-9-enyl]azanide

C34H77N3O4S — CID 171482762

IUPACbis(ethyl-dimethyl-propylazanium);ethyl sulfate;[(Z)-octadec-9-enyl]azanide
SMILESCCCCCCCC/C=C\CCCCCCCC[NH-].CCC[N+](C)(C)CC.CCC[N+](C)(C)CC.CCOS(=O)(=O)[O-]
InChIInChI=1S/C18H36N.2C7H18N.C2H6O4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19;2*1-5-7-8(3,4)6-2;1-2-6-7(3,4)5/h9-10,19H,2-8,11-18H2,1H3;2*5-7H2,1-4H3;2H2,1H3,(H,3,4,5)/q-1;2*+1;/p-1/b10-9-;;;
InChIKeyFFFUBXXEUOKFKE-BZKIHGKGSA-M
MW624.07 g/mol
LogP9.54
Rot. Bonds23

About bis(ethyl-dimethyl-propylazanium);ethyl sulfate;[(Z)-octadec-9-enyl]azanide

bis(ethyl-dimethyl-propylazanium);ethyl sulfate;[(Z)-octadec-9-enyl]azanide (PubChem CID 171482762) has the molecular formula C34H77N3O4S and a molecular weight of 624.07 g/mol. Its IUPAC name is bis(ethyl-dimethyl-propylazanium);ethyl sulfate;[(Z)-octadec-9-enyl]azanide.

Molecular Properties

Compound Namebis(ethyl-dimethyl-propylazanium);ethyl sulfate;[(Z)-octadec-9-enyl]azanide
PubChem CID171482762
Molecular FormulaC34H77N3O4S
Molecular Weight624.07 g/mol
Exact Mass623.56
IUPAC Namebis(ethyl-dimethyl-propylazanium);ethyl sulfate;[(Z)-octadec-9-enyl]azanide
SMILESCCCCCCCC/C=C\CCCCCCCC[NH-].CCC[N+](C)(C)CC.CCC[N+](C)(C)CC.CCOS(=O)(=O)[O-]
InChIInChI=1S/C18H36N.2C7H18N.C2H6O4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19;2*1-5-7-8(3,4)6-2;1-2-6-7(3,4)5/h9-10,19H,2-8,11-18H2,1H3;2*5-7H2,1-4H3;2H2,1H3,(H,3,4,5)/q-1;2*+1;/p-1/b10-9-;;;
InChIKeyFFFUBXXEUOKFKE-BZKIHGKGSA-M
XLogP9.54
TPSA90.23 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds23
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.07
LogP ≤ 59.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

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Related Compounds

3-[[(Z)-docos-13-enoyl]amino]propyl-ethyl-dimethylazanium;ethyl sulfate
CID 175020927
ethyl-[5-[ethyl(dimethyl)azaniumyl]pentyl]-dimethylazanium;ethyl sulfate
CID 89422341
dimethyl-[(Z)-octadec-9-enyl]azanium;ethyl sulfate
CID 141332064
ethyl-methyl-propyl-undecylazanium;ethyl sulfate
CID 158020209
dimethyl-bis[(Z)-octadec-9-enyl]azanium;methyl sulfate
CID 87485636
ethyl-methyl-bis[3-[[(Z)-octadec-9-enoyl]amino]propyl]azanium;ethyl sulfate
CID 139595653
ethyl sulfate;triethyl(octadecyl)azanium
CID 22993117
sodium [(Z)-dec-3-enyl] sulfate
CID 102352098
ethyl-dimethyl-octadec-9-enylazanium bromide
CID 22958
3-hydroxypropyl-dimethyl-[(Z)-octadec-9-enyl]azanium;methyl sulfate
CID 139978483
ethyl-[3-(2-hydroxyhexadecanoylamino)propyl]-dimethylazanium;ethyl sulfate
CID 139032977
amino(trimethyl)azanium;ethyl sulfate;(Z)-12-hydroxyoctadec-9-enoic acid
CID 175326238

Frequently Asked Questions

What is the IUPAC name of bis(ethyl-dimethyl-propylazanium);ethyl sulfate;[(Z)-octadec-9-enyl]azanide?
The IUPAC name of bis(ethyl-dimethyl-propylazanium);ethyl sulfate;[(Z)-octadec-9-enyl]azanide (CID 171482762) is bis(ethyl-dimethyl-propylazanium);ethyl sulfate;[(Z)-octadec-9-enyl]azanide.
What is the SMILES notation for bis(ethyl-dimethyl-propylazanium);ethyl sulfate;[(Z)-octadec-9-enyl]azanide?
The canonical SMILES for bis(ethyl-dimethyl-propylazanium);ethyl sulfate;[(Z)-octadec-9-enyl]azanide is CCCCCCCC/C=C\CCCCCCCC[NH-].CCC[N+](C)(C)CC.CCC[N+](C)(C)CC.CCOS(=O)(=O)[O-].
What is the InChIKey of bis(ethyl-dimethyl-propylazanium);ethyl sulfate;[(Z)-octadec-9-enyl]azanide?
The InChIKey is FFFUBXXEUOKFKE-BZKIHGKGSA-M. The full InChI is InChI=1S/C18H36N.2C7H18N.C2H6O4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19;2*1-5-7-8(3,4)6-2;1-2-6-7(3,4)5/h9-10,19H,2-8,11-18H2,1H3;2*5-7H2,1-4H3;2H2,1H3,(H,3,4,5)/q-1;2*+1;/p-1/b10-9-;;;.
What are the key properties of bis(ethyl-dimethyl-propylazanium);ethyl sulfate;[(Z)-octadec-9-enyl]azanide?
bis(ethyl-dimethyl-propylazanium);ethyl sulfate;[(Z)-octadec-9-enyl]azanide has a molecular weight of 624.07 g/mol, XLogP of 9.54, 23 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(ethyl-dimethyl-propylazanium);ethyl sulfate;[(Z)-octadec-9-enyl]azanide is sourced from PubChem (CID 171482762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).