disodium;bis(carbon dioxide);(2E,4E,6E)-2,7-dimethylocta-2,4,6-trienedial;[(E)-4-ethoxy-3-methyl-4-oxobut-2-enyl]-triphenylphosphanium;ethyl (2E,4E,6E,8E,10E,12E,14E)-2,6,11,15-tetramethylheptadeca-2,4,6,8,10,12,14-heptaenoate;(2E,4E,6E,8E,10E,12E)-2,6,11-trimethylhexadeca-2,4,6,8,10,12,14-heptaenoate;hydrobromide

C79H93BrNa2O12P+ — CID 158993846

IUPACdisodium;bis(carbon dioxide);(2E,4E,6E)-2,7-dimethylocta-2,4,6-trienedial;[(E)-4-ethoxy-3-methyl-4-oxobut-2-enyl]-triphenylphosphanium;ethyl (2E,4E,6E,8E,10E,12E,14E)-2,6,11,15-tetramethylheptadeca-2,4,6,8,10,12,14-heptaenoate;(2E,4E,6E,8E,10E,12E)-2,6,11-trimethylhexadeca-2,4,6,8,10,12,14-heptaenoate;hydrobromide
SMILESBr.C/C(C=O)=C\C=C\C=C(/C)C=O.C/[C-]=C\C=C\C(C)=C\C=C\C=C(C)\C=C\C=C(/C)C(=O)[O-].CCOC(=O)/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(\C)CC.CCOC(=O)/C(C)=C/C[P+](c1ccccc1)(c1ccccc1)c1ccccc1.O=C=O.O=C=O.[Na+].[Na+]
InChIInChI=1S/C25H26O2P.C23H32O2.C19H23O2.C10H12O2.2CO2.BrH.2Na/c1-3-27-25(26)21(2)19-20-28(22-13-7-4-8-14-22,23-15-9-5-10-16-23)24-17-11-6-12-18-24;1-7-19(3)15-11-16-20(4)13-9-10-14-21(5)17-12-18-22(6)23(24)25-8-2;1-5-6-7-11-16(2)12-8-9-13-17(3)14-10-15-18(4)19(20)21;1-9(7-11)5-3-4-6-10(2)8-12;2*2-1-3;;;/h4-19H,3,20H2,1-2H3;9-18H,7-8H2,1-6H3;6-15H,1-4H3,(H,20,21);3-8H,1-2H3;;;1H;;/q+1;;-1;;;;;2*+1/p-1/b21-19+;10-9+,16-11+,17-12+,19-15+,20-13+,21-14+,22-18+;9-8+,11-7+,14-10+,16-12+,17-13+,18-15+;4-3+,9-5+,10-6+;;;;;
InChIKeyUTISRJYMNUYASI-ZCSFUPTCSA-M
MW1391.46 g/mol
LogP9.78
Rot. Bonds27

About disodium;bis(carbon dioxide);(2E,4E,6E)-2,7-dimethylocta-2,4,6-trienedial;[(E)-4-ethoxy-3-methyl-4-oxobut-2-enyl]-triphenylphosphanium;ethyl (2E,4E,6E,8E,10E,12E,14E)-2,6,11,15-tetramethylheptadeca-2,4,6,8,10,12,14-heptaenoate;(2E,4E,6E,8E,10E,12E)-2,6,11-trimethylhexadeca-2,4,6,8,10,12,14-heptaenoate;hydrobromide

disodium;bis(carbon dioxide);(2E,4E,6E)-2,7-dimethylocta-2,4,6-trienedial;[(E)-4-ethoxy-3-methyl-4-oxobut-2-enyl]-triphenylphosphanium;ethyl (2E,4E,6E,8E,10E,12E,14E)-2,6,11,15-tetramethylheptadeca-2,4,6,8,10,12,14-heptaenoate;(2E,4E,6E,8E,10E,12E)-2,6,11-trimethylhexadeca-2,4,6,8,10,12,14-heptaenoate;hydrobromide (PubChem CID 158993846) has the molecular formula C79H93BrNa2O12P+ and a molecular weight of 1391.46 g/mol. Its IUPAC name is disodium;bis(carbon dioxide);(2E,4E,6E)-2,7-dimethylocta-2,4,6-trienedial;[(E)-4-ethoxy-3-methyl-4-oxobut-2-enyl]-triphenylphosphanium;ethyl (2E,4E,6E,8E,10E,12E,14E)-2,6,11,15-tetramethylheptadeca-2,4,6,8,10,12,14-heptaenoate;(2E,4E,6E,8E,10E,12E)-2,6,11-trimethylhexadeca-2,4,6,8,10,12,14-heptaenoate;hydrobromide.

Molecular Properties

Compound Namedisodium;bis(carbon dioxide);(2E,4E,6E)-2,7-dimethylocta-2,4,6-trienedial;[(E)-4-ethoxy-3-methyl-4-oxobut-2-enyl]-triphenylphosphanium;ethyl (2E,4E,6E,8E,10E,12E,14E)-2,6,11,15-tetramethylheptadeca-2,4,6,8,10,12,14-heptaenoate;(2E,4E,6E,8E,10E,12E)-2,6,11-trimethylhexadeca-2,4,6,8,10,12,14-heptaenoate;hydrobromide
PubChem CID158993846
Molecular FormulaC79H93BrNa2O12P+
Molecular Weight1391.46 g/mol
Exact Mass1389.54
IUPAC Namedisodium;bis(carbon dioxide);(2E,4E,6E)-2,7-dimethylocta-2,4,6-trienedial;[(E)-4-ethoxy-3-methyl-4-oxobut-2-enyl]-triphenylphosphanium;ethyl (2E,4E,6E,8E,10E,12E,14E)-2,6,11,15-tetramethylheptadeca-2,4,6,8,10,12,14-heptaenoate;(2E,4E,6E,8E,10E,12E)-2,6,11-trimethylhexadeca-2,4,6,8,10,12,14-heptaenoate;hydrobromide
SMILESBr.C/C(C=O)=C\C=C\C=C(/C)C=O.C/[C-]=C\C=C\C(C)=C\C=C\C=C(C)\C=C\C=C(/C)C(=O)[O-].CCOC(=O)/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(\C)CC.CCOC(=O)/C(C)=C/C[P+](c1ccccc1)(c1ccccc1)c1ccccc1.O=C=O.O=C=O.[Na+].[Na+]
InChIInChI=1S/C25H26O2P.C23H32O2.C19H23O2.C10H12O2.2CO2.BrH.2Na/c1-3-27-25(26)21(2)19-20-28(22-13-7-4-8-14-22,23-15-9-5-10-16-23)24-17-11-6-12-18-24;1-7-19(3)15-11-16-20(4)13-9-10-14-21(5)17-12-18-22(6)23(24)25-8-2;1-5-6-7-11-16(2)12-8-9-13-17(3)14-10-15-18(4)19(20)21;1-9(7-11)5-3-4-6-10(2)8-12;2*2-1-3;;;/h4-19H,3,20H2,1-2H3;9-18H,7-8H2,1-6H3;6-15H,1-4H3,(H,20,21);3-8H,1-2H3;;;1H;;/q+1;;-1;;;;;2*+1/p-1/b21-19+;10-9+,16-11+,17-12+,19-15+,20-13+,21-14+,22-18+;9-8+,11-7+,14-10+,16-12+,17-13+,18-15+;4-3+,9-5+,10-6+;;;;;
InChIKeyUTISRJYMNUYASI-ZCSFUPTCSA-M
XLogP9.78
TPSA195.15 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds27
Heavy Atoms95
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001391.46
LogP ≤ 59.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze disodium;bis(carbon dioxide);(2E,4E,6E)-2,7-dimethylocta-2,4,6-trienedial;[(E)-4-ethoxy-3-methyl-4-oxobut-2-enyl]-triphenylphosphanium;ethyl (2E,4E,6E,8E,10E,12E,14E)-2,6,11,15-tetramethylheptadeca-2,4,6,8,10,12,14-heptaenoate;(2E,4E,6E,8E,10E,12E)-2,6,11-trimethylhexadeca-2,4,6,8,10,12,14-heptaenoate;hydrobromide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2E,4E,6E,8E,10Z)-12-ethoxy-3,7,11-trimethyl-12-oxododeca-2,4,6,8,10-pentaenyl]-triphenylphosphanium
CID 88805250
[(2E,4E,6Z)-8-ethoxy-3,7-dimethyl-8-oxoocta-2,4,6-trienyl]-triphenylphosphanium
CID 22129223
[(2E,4E,6E)-8-ethoxy-3,7-dimethyl-8-oxoocta-2,4,6-trienyl]-triphenylphosphanium chloride
CID 6366357
carbon dioxide;ethyl (2E,4E,6E,8E,10E,12E,14E)-2,6,11,15-tetramethylheptadeca-2,4,6,8,10,12,14-heptaenoate
CID 158426875
diethyl (2E,4E,6E,8E,10E,12E,14Z)-2,6,11,15-tetramethylhexadeca-2,4,6,8,10,12,14-heptaenedioate
CID 59805033
diethyl 2,6,11,15-tetramethylhexadeca-2,4,6,8,10,12,14-heptaenedioate
CID 73069762
ethyl (2E,4E,6E,8E,10E,12E)-2,6,11-trimethyl-14-oxotetradeca-2,4,6,8,10,12-hexaenoate
CID 102293193
diethyl (2E,4E,6E,8E,10E,12E)-2,4,9,13-tetramethyltetradeca-2,4,6,8,10,12-hexaenedioate
CID 11717423
disodium;(12E,14E)-2,6,11,15-tetramethylhexadeca-2,4,6,8,10,12,14-heptaenedioate
CID 172878446
[(Z)-3-methyl-4-oxo-4-propan-2-yloxybut-2-enyl]-triphenylphosphanium chloride
CID 87981709
[(4E)-3,7-dimethylocta-2,4,6-trienyl]-triphenylphosphanium
CID 135021083
diethyl 2,6,11,17-tetramethylicosa-2,4,6,8,10,12,14,16,18-nonaenedioate
CID 123615733

Frequently Asked Questions

What is the IUPAC name of disodium;bis(carbon dioxide);(2E,4E,6E)-2,7-dimethylocta-2,4,6-trienedial;[(E)-4-ethoxy-3-methyl-4-oxobut-2-enyl]-triphenylphosphanium;ethyl (2E,4E,6E,8E,10E,12E,14E)-2,6,11,15-tetramethylheptadeca-2,4,6,8,10,12,14-heptaenoate;(2E,4E,6E,8E,10E,12E)-2,6,11-trimethylhexadeca-2,4,6,8,10,12,14-heptaenoate;hydrobromide?
The IUPAC name of disodium;bis(carbon dioxide);(2E,4E,6E)-2,7-dimethylocta-2,4,6-trienedial;[(E)-4-ethoxy-3-methyl-4-oxobut-2-enyl]-triphenylphosphanium;ethyl (2E,4E,6E,8E,10E,12E,14E)-2,6,11,15-tetramethylheptadeca-2,4,6,8,10,12,14-heptaenoate;(2E,4E,6E,8E,10E,12E)-2,6,11-trimethylhexadeca-2,4,6,8,10,12,14-heptaenoate;hydrobromide (CID 158993846) is disodium;bis(carbon dioxide);(2E,4E,6E)-2,7-dimethylocta-2,4,6-trienedial;[(E)-4-ethoxy-3-methyl-4-oxobut-2-enyl]-triphenylphosphanium;ethyl (2E,4E,6E,8E,10E,12E,14E)-2,6,11,15-tetramethylheptadeca-2,4,6,8,10,12,14-heptaenoate;(2E,4E,6E,8E,10E,12E)-2,6,11-trimethylhexadeca-2,4,6,8,10,12,14-heptaenoate;hydrobromide.
What is the SMILES notation for disodium;bis(carbon dioxide);(2E,4E,6E)-2,7-dimethylocta-2,4,6-trienedial;[(E)-4-ethoxy-3-methyl-4-oxobut-2-enyl]-triphenylphosphanium;ethyl (2E,4E,6E,8E,10E,12E,14E)-2,6,11,15-tetramethylheptadeca-2,4,6,8,10,12,14-heptaenoate;(2E,4E,6E,8E,10E,12E)-2,6,11-trimethylhexadeca-2,4,6,8,10,12,14-heptaenoate;hydrobromide?
The canonical SMILES for disodium;bis(carbon dioxide);(2E,4E,6E)-2,7-dimethylocta-2,4,6-trienedial;[(E)-4-ethoxy-3-methyl-4-oxobut-2-enyl]-triphenylphosphanium;ethyl (2E,4E,6E,8E,10E,12E,14E)-2,6,11,15-tetramethylheptadeca-2,4,6,8,10,12,14-heptaenoate;(2E,4E,6E,8E,10E,12E)-2,6,11-trimethylhexadeca-2,4,6,8,10,12,14-heptaenoate;hydrobromide is Br.C/C(C=O)=C\C=C\C=C(/C)C=O.C/[C-]=C\C=C\C(C)=C\C=C\C=C(C)\C=C\C=C(/C)C(=O)[O-].CCOC(=O)/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(\C)CC.CCOC(=O)/C(C)=C/C[P+](c1ccccc1)(c1ccccc1)c1ccccc1.O=C=O.O=C=O.[Na+].[Na+].
What is the InChIKey of disodium;bis(carbon dioxide);(2E,4E,6E)-2,7-dimethylocta-2,4,6-trienedial;[(E)-4-ethoxy-3-methyl-4-oxobut-2-enyl]-triphenylphosphanium;ethyl (2E,4E,6E,8E,10E,12E,14E)-2,6,11,15-tetramethylheptadeca-2,4,6,8,10,12,14-heptaenoate;(2E,4E,6E,8E,10E,12E)-2,6,11-trimethylhexadeca-2,4,6,8,10,12,14-heptaenoate;hydrobromide?
The InChIKey is UTISRJYMNUYASI-ZCSFUPTCSA-M. The full InChI is InChI=1S/C25H26O2P.C23H32O2.C19H23O2.C10H12O2.2CO2.BrH.2Na/c1-3-27-25(26)21(2)19-20-28(22-13-7-4-8-14-22,23-15-9-5-10-16-23)24-17-11-6-12-18-24;1-7-19(3)15-11-16-20(4)13-9-10-14-21(5)17-12-18-22(6)23(24)25-8-2;1-5-6-7-11-16(2)12-8-9-13-17(3)14-10-15-18(4)19(20)21;1-9(7-11)5-3-4-6-10(2)8-12;2*2-1-3;;;/h4-19H,3,20H2,1-2H3;9-18H,7-8H2,1-6H3;6-15H,1-4H3,(H,20,21);3-8H,1-2H3;;;1H;;/q+1;;-1;;;;;2*+1/p-1/b21-19+;10-9+,16-11+,17-12+,19-15+,20-13+,21-14+,22-18+;9-8+,11-7+,14-10+,16-12+,17-13+,18-15+;4-3+,9-5+,10-6+;;;;;.
What are the key properties of disodium;bis(carbon dioxide);(2E,4E,6E)-2,7-dimethylocta-2,4,6-trienedial;[(E)-4-ethoxy-3-methyl-4-oxobut-2-enyl]-triphenylphosphanium;ethyl (2E,4E,6E,8E,10E,12E,14E)-2,6,11,15-tetramethylheptadeca-2,4,6,8,10,12,14-heptaenoate;(2E,4E,6E,8E,10E,12E)-2,6,11-trimethylhexadeca-2,4,6,8,10,12,14-heptaenoate;hydrobromide?
disodium;bis(carbon dioxide);(2E,4E,6E)-2,7-dimethylocta-2,4,6-trienedial;[(E)-4-ethoxy-3-methyl-4-oxobut-2-enyl]-triphenylphosphanium;ethyl (2E,4E,6E,8E,10E,12E,14E)-2,6,11,15-tetramethylheptadeca-2,4,6,8,10,12,14-heptaenoate;(2E,4E,6E,8E,10E,12E)-2,6,11-trimethylhexadeca-2,4,6,8,10,12,14-heptaenoate;hydrobromide has a molecular weight of 1391.46 g/mol, XLogP of 9.78, 27 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;bis(carbon dioxide);(2E,4E,6E)-2,7-dimethylocta-2,4,6-trienedial;[(E)-4-ethoxy-3-methyl-4-oxobut-2-enyl]-triphenylphosphanium;ethyl (2E,4E,6E,8E,10E,12E,14E)-2,6,11,15-tetramethylheptadeca-2,4,6,8,10,12,14-heptaenoate;(2E,4E,6E,8E,10E,12E)-2,6,11-trimethylhexadeca-2,4,6,8,10,12,14-heptaenoate;hydrobromide is sourced from PubChem (CID 158993846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).