ethane;ethene;molecular hydrogen;1,1,1-trifluorobutane;trimethyl-[3-[1-(6-methyl-11-prop-2-enyl-10-propyl-5-tetracyclo[7.4.0.01,10.02,6]tridecanyl)ethylideneamino]propylamino]azanium

C36H69F3N3+ — CID 168883491

IUPACethane;ethene;molecular hydrogen;1,1,1-trifluorobutane;trimethyl-[3-[1-(6-methyl-11-prop-2-enyl-10-propyl-5-tetracyclo[7.4.0.01,10.02,6]tridecanyl)ethylideneamino]propylamino]azanium
SMILESC=C.C=CCC1CCC23C4CCC(/C(C)=N/CCCN[N+](C)(C)C)C4(C)CCC2C13CCC.CC.CCCC(F)(F)F.[H][H]
InChIInChI=1S/C28H50N3.C4H7F3.C2H6.C2H4.H2/c1-8-11-22-14-18-28-24-13-12-23(21(3)29-19-10-20-30-31(5,6)7)26(24,4)17-15-25(28)27(22,28)16-9-2;1-2-3-4(5,6)7;2*1-2;/h8,22-25,30H,1,9-20H2,2-7H3;2-3H2,1H3;1-2H3;1-2H2;1H/q+1;;;;/b29-21+;;;;
InChIKeyIDKPPYHBGZOBQP-JWQXZPBXSA-N
MW600.96 g/mol
LogP10.69
Rot. Bonds11

About ethane;ethene;molecular hydrogen;1,1,1-trifluorobutane;trimethyl-[3-[1-(6-methyl-11-prop-2-enyl-10-propyl-5-tetracyclo[7.4.0.01,10.02,6]tridecanyl)ethylideneamino]propylamino]azanium

ethane;ethene;molecular hydrogen;1,1,1-trifluorobutane;trimethyl-[3-[1-(6-methyl-11-prop-2-enyl-10-propyl-5-tetracyclo[7.4.0.01,10.02,6]tridecanyl)ethylideneamino]propylamino]azanium (PubChem CID 168883491) has the molecular formula C36H69F3N3+ and a molecular weight of 600.96 g/mol. Its IUPAC name is ethane;ethene;molecular hydrogen;1,1,1-trifluorobutane;trimethyl-[3-[1-(6-methyl-11-prop-2-enyl-10-propyl-5-tetracyclo[7.4.0.01,10.02,6]tridecanyl)ethylideneamino]propylamino]azanium.

Molecular Properties

Compound Nameethane;ethene;molecular hydrogen;1,1,1-trifluorobutane;trimethyl-[3-[1-(6-methyl-11-prop-2-enyl-10-propyl-5-tetracyclo[7.4.0.01,10.02,6]tridecanyl)ethylideneamino]propylamino]azanium
PubChem CID168883491
Molecular FormulaC36H69F3N3+
Molecular Weight600.96 g/mol
Exact Mass600.54
IUPAC Nameethane;ethene;molecular hydrogen;1,1,1-trifluorobutane;trimethyl-[3-[1-(6-methyl-11-prop-2-enyl-10-propyl-5-tetracyclo[7.4.0.01,10.02,6]tridecanyl)ethylideneamino]propylamino]azanium
SMILESC=C.C=CCC1CCC23C4CCC(/C(C)=N/CCCN[N+](C)(C)C)C4(C)CCC2C13CCC.CC.CCCC(F)(F)F.[H][H]
InChIInChI=1S/C28H50N3.C4H7F3.C2H6.C2H4.H2/c1-8-11-22-14-18-28-24-13-12-23(21(3)29-19-10-20-30-31(5,6)7)26(24,4)17-15-25(28)27(22,28)16-9-2;1-2-3-4(5,6)7;2*1-2;/h8,22-25,30H,1,9-20H2,2-7H3;2-3H2,1H3;1-2H3;1-2H2;1H/q+1;;;;/b29-21+;;;;
InChIKeyIDKPPYHBGZOBQP-JWQXZPBXSA-N
XLogP10.69
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.96
LogP ≤ 510.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze ethane;ethene;molecular hydrogen;1,1,1-trifluorobutane;trimethyl-[3-[1-(6-methyl-11-prop-2-enyl-10-propyl-5-tetracyclo[7.4.0.01,10.02,6]tridecanyl)ethylideneamino]propylamino]azanium with MolForge

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Related Compounds

2-(5-ethanimidoyl-6-methyl-10-propyl-11-tetracyclo[7.4.0.01,10.02,6]tridecanyl)acetaldehyde;methane
CID 168883472
3-[1-[(11Z)-6-methyl-11-prop-2-enylidene-10-propyl-5-tetracyclo[7.4.0.01,10.02,6]tridecanyl]ethylideneamino]-N-[2-(5-methylpyrrolidin-2-yl)ethyl]propan-1-amine
CID 168883985
1-[(11Z)-6-methyl-11-prop-2-enylidene-10-propyl-5-tetracyclo[7.4.0.01,10.02,6]tridecanyl]-N-[3-(3-methylpyrrolidin-2-yl)propyl]ethanimine
CID 168883901
4-butyl-10-ethyl-9-methyl-9-prop-1-en-2-yl-5-propyltricyclo[4.4.0.01,5]decane;molecular hydrogen
CID 144966379
1-[(7Z)-3a,6-dimethyl-7-prop-2-enylidene-6-propyl-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-3-yl]-N-(6-fluoro-6-methyloctyl)ethanimine
CID 168883709
N-ethenylethanamine;methane;1-(5-methyl-6-pentacyclo[8.7.0.01,13.02,10.05,9]heptadecanyl)ethanimine;N-propylpropan-1-amine
CID 168883279
8-amino-17-ethanimidoyl-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol;ethene;methane;N-methylethanamine;trimethyl(propylamino)azanium
CID 168883519
(3aS,5aR,5bR,11aS,13aR)-5a,5b,8,8,11a-pentamethyl-3a-prop-1-en-2-yl-9-prop-2-enyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene
CID 143669163
3-ethyl-1-methyl-1-pent-4-enyl-2-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine;hydroiodide
CID 109498319
4-(propylamino)-1-(4,4,4-trifluorobutyl)cyclohexan-1-ol
CID 115519605
1-(3a,6-dimethyl-7-prop-2-enyl-6-propyl-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-3-yl)ethanimine;ethane;N-[2-(4-methylidenepyrrolidin-2-yl)ethoxy]methanamine
CID 168883220
4-tert-butyl-1-methyl-2-prop-2-enylcyclohexan-1-ol;propane
CID 144805649

Frequently Asked Questions

What is the IUPAC name of ethane;ethene;molecular hydrogen;1,1,1-trifluorobutane;trimethyl-[3-[1-(6-methyl-11-prop-2-enyl-10-propyl-5-tetracyclo[7.4.0.01,10.02,6]tridecanyl)ethylideneamino]propylamino]azanium?
The IUPAC name of ethane;ethene;molecular hydrogen;1,1,1-trifluorobutane;trimethyl-[3-[1-(6-methyl-11-prop-2-enyl-10-propyl-5-tetracyclo[7.4.0.01,10.02,6]tridecanyl)ethylideneamino]propylamino]azanium (CID 168883491) is ethane;ethene;molecular hydrogen;1,1,1-trifluorobutane;trimethyl-[3-[1-(6-methyl-11-prop-2-enyl-10-propyl-5-tetracyclo[7.4.0.01,10.02,6]tridecanyl)ethylideneamino]propylamino]azanium.
What is the SMILES notation for ethane;ethene;molecular hydrogen;1,1,1-trifluorobutane;trimethyl-[3-[1-(6-methyl-11-prop-2-enyl-10-propyl-5-tetracyclo[7.4.0.01,10.02,6]tridecanyl)ethylideneamino]propylamino]azanium?
The canonical SMILES for ethane;ethene;molecular hydrogen;1,1,1-trifluorobutane;trimethyl-[3-[1-(6-methyl-11-prop-2-enyl-10-propyl-5-tetracyclo[7.4.0.01,10.02,6]tridecanyl)ethylideneamino]propylamino]azanium is C=C.C=CCC1CCC23C4CCC(/C(C)=N/CCCN[N+](C)(C)C)C4(C)CCC2C13CCC.CC.CCCC(F)(F)F.[H][H].
What is the InChIKey of ethane;ethene;molecular hydrogen;1,1,1-trifluorobutane;trimethyl-[3-[1-(6-methyl-11-prop-2-enyl-10-propyl-5-tetracyclo[7.4.0.01,10.02,6]tridecanyl)ethylideneamino]propylamino]azanium?
The InChIKey is IDKPPYHBGZOBQP-JWQXZPBXSA-N. The full InChI is InChI=1S/C28H50N3.C4H7F3.C2H6.C2H4.H2/c1-8-11-22-14-18-28-24-13-12-23(21(3)29-19-10-20-30-31(5,6)7)26(24,4)17-15-25(28)27(22,28)16-9-2;1-2-3-4(5,6)7;2*1-2;/h8,22-25,30H,1,9-20H2,2-7H3;2-3H2,1H3;1-2H3;1-2H2;1H/q+1;;;;/b29-21+;;;;.
What are the key properties of ethane;ethene;molecular hydrogen;1,1,1-trifluorobutane;trimethyl-[3-[1-(6-methyl-11-prop-2-enyl-10-propyl-5-tetracyclo[7.4.0.01,10.02,6]tridecanyl)ethylideneamino]propylamino]azanium?
ethane;ethene;molecular hydrogen;1,1,1-trifluorobutane;trimethyl-[3-[1-(6-methyl-11-prop-2-enyl-10-propyl-5-tetracyclo[7.4.0.01,10.02,6]tridecanyl)ethylideneamino]propylamino]azanium has a molecular weight of 600.96 g/mol, XLogP of 10.69, 11 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;ethene;molecular hydrogen;1,1,1-trifluorobutane;trimethyl-[3-[1-(6-methyl-11-prop-2-enyl-10-propyl-5-tetracyclo[7.4.0.01,10.02,6]tridecanyl)ethylideneamino]propylamino]azanium is sourced from PubChem (CID 168883491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).