bis[2-[dimethyl(tetradecyl)azaniumyl]ethyl]-methyl-prop-2-enylazanium

C40H86N3+3 — CID 118721052

IUPACbis[2-[dimethyl(tetradecyl)azaniumyl]ethyl]-methyl-prop-2-enylazanium
SMILESC=CC[N+](C)(CC[N+](C)(C)CCCCCCCCCCCCCC)CC[N+](C)(C)CCCCCCCCCCCCCC
InChIInChI=1S/C40H86N3/c1-9-12-14-16-18-20-22-24-26-28-30-32-35-41(4,5)37-39-43(8,34-11-3)40-38-42(6,7)36-33-31-29-27-25-23-21-19-17-15-13-10-2/h11H,3,9-10,12-40H2,1-2,4-8H3/q+3
InChIKeyZRMDYYCPWHIUJC-UHFFFAOYSA-N
MW609.15 g/mol
LogP11.17
Rot. Bonds34

About bis[2-[dimethyl(tetradecyl)azaniumyl]ethyl]-methyl-prop-2-enylazanium

bis[2-[dimethyl(tetradecyl)azaniumyl]ethyl]-methyl-prop-2-enylazanium (PubChem CID 118721052) has the molecular formula C40H86N3+3 and a molecular weight of 609.15 g/mol. Its IUPAC name is bis[2-[dimethyl(tetradecyl)azaniumyl]ethyl]-methyl-prop-2-enylazanium.

Molecular Properties

Compound Namebis[2-[dimethyl(tetradecyl)azaniumyl]ethyl]-methyl-prop-2-enylazanium
PubChem CID118721052
Molecular FormulaC40H86N3+3
Molecular Weight609.15 g/mol
Exact Mass608.68
IUPAC Namebis[2-[dimethyl(tetradecyl)azaniumyl]ethyl]-methyl-prop-2-enylazanium
SMILESC=CC[N+](C)(CC[N+](C)(C)CCCCCCCCCCCCCC)CC[N+](C)(C)CCCCCCCCCCCCCC
InChIInChI=1S/C40H86N3/c1-9-12-14-16-18-20-22-24-26-28-30-32-35-41(4,5)37-39-43(8,34-11-3)40-38-42(6,7)36-33-31-29-27-25-23-21-19-17-15-13-10-2/h11H,3,9-10,12-40H2,1-2,4-8H3/q+3
InChIKeyZRMDYYCPWHIUJC-UHFFFAOYSA-N
XLogP11.17
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds34
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.15
LogP ≤ 511.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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'}

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Related Compounds

hexyl-dimethyl-prop-2-enylazanium
CID 123825197
hexadecyl-methyl-bis(prop-2-enyl)azanium
CID 639901
2-[dimethyl(tetradecyl)azaniumyl]ethyl-[5-[2-[dodecyl(dimethyl)azaniumyl]ethyl-dimethylazaniumyl]pentyl]-dimethylazanium;dodecyl-[2-[5-[2-[dodecyl(dimethyl)azaniumyl]ethyl-dimethylazaniumyl]pentyl-dimethylazaniumyl]ethyl]-dimethylazanium
CID 161173678
azane;decyl-dimethyl-prop-2-enylazanium;chloride;hydrochloride
CID 174658869
dodecyl-hex-5-enyl-dimethylazanium
CID 14625828
dodecyl-[2-[dodecyl(dimethyl)azaniumyl]ethyl]-dimethylazanium;methane
CID 167611622
hexadecyl-[2-[hexadecyl(dimethyl)azaniumyl]ethyl]-dimethylazanium;methane
CID 167589722
dodecyl-dimethyl-undecylazanium
CID 21491028
decyl-dimethyl-tetradecylazanium
CID 13075680
6-[dimethyl(nonadecyl)azaniumyl]hexyl-dimethyl-nonadecylazanium
CID 154726413
heptyl-dimethyl-undecylazanium
CID 122480849
decyl-hexadecyl-dimethylazanium
CID 102585787

Frequently Asked Questions

What is the IUPAC name of bis[2-[dimethyl(tetradecyl)azaniumyl]ethyl]-methyl-prop-2-enylazanium?
The IUPAC name of bis[2-[dimethyl(tetradecyl)azaniumyl]ethyl]-methyl-prop-2-enylazanium (CID 118721052) is bis[2-[dimethyl(tetradecyl)azaniumyl]ethyl]-methyl-prop-2-enylazanium.
What is the SMILES notation for bis[2-[dimethyl(tetradecyl)azaniumyl]ethyl]-methyl-prop-2-enylazanium?
The canonical SMILES for bis[2-[dimethyl(tetradecyl)azaniumyl]ethyl]-methyl-prop-2-enylazanium is C=CC[N+](C)(CC[N+](C)(C)CCCCCCCCCCCCCC)CC[N+](C)(C)CCCCCCCCCCCCCC.
What is the InChIKey of bis[2-[dimethyl(tetradecyl)azaniumyl]ethyl]-methyl-prop-2-enylazanium?
The InChIKey is ZRMDYYCPWHIUJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H86N3/c1-9-12-14-16-18-20-22-24-26-28-30-32-35-41(4,5)37-39-43(8,34-11-3)40-38-42(6,7)36-33-31-29-27-25-23-21-19-17-15-13-10-2/h11H,3,9-10,12-40H2,1-2,4-8H3/q+3.
What are the key properties of bis[2-[dimethyl(tetradecyl)azaniumyl]ethyl]-methyl-prop-2-enylazanium?
bis[2-[dimethyl(tetradecyl)azaniumyl]ethyl]-methyl-prop-2-enylazanium has a molecular weight of 609.15 g/mol, XLogP of 11.17, 34 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for bis[2-[dimethyl(tetradecyl)azaniumyl]ethyl]-methyl-prop-2-enylazanium is sourced from PubChem (CID 118721052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).