18-[(2E)-1,1-dimethyl-2-[(2E,4E,6E)-7-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)hepta-2,4,6-trienylidene]benzo[e]indol-3-yl]octadecyl 2-(trimethylazaniumyl)ethyl phosphate

C59H83N3O4P+ — CID 140581594

IUPAC18-[(2E)-1,1-dimethyl-2-[(2E,4E,6E)-7-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)hepta-2,4,6-trienylidene]benzo[e]indol-3-yl]octadecyl 2-(trimethylazaniumyl)ethyl phosphate
SMILESC[N+]1=C(/C=C/C=C/C=C/C=C2/N(CCCCCCCCCCCCCCCCCCOP(=O)([O-])OCC[N+](C)(C)C)c3ccc4ccccc4c3C2(C)C)C(C)(C)c2c1ccc1ccccc21
InChIInChI=1S/C59H83N3O4P/c1-58(2)54(60(5)52-42-40-48-34-28-30-36-50(48)56(52)58)38-26-22-21-23-27-39-55-59(3,4)57-51-37-31-29-35-49(51)41-43-53(57)61(55)44-32-24-19-17-15-13-11-9-10-12-14-16-18-20-25-33-46-65-67(63,64)66-47-45-62(6,7)8/h21-23,26-31,34-43H,9-20,24-25,32-33,44-47H2,1-8H3/q+1
InChIKeyGKCNLIJGNVZAAO-UHFFFAOYSA-N
MW929.30 g/mol
LogP14.80
Rot. Bonds28

About 18-[(2E)-1,1-dimethyl-2-[(2E,4E,6E)-7-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)hepta-2,4,6-trienylidene]benzo[e]indol-3-yl]octadecyl 2-(trimethylazaniumyl)ethyl phosphate

18-[(2E)-1,1-dimethyl-2-[(2E,4E,6E)-7-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)hepta-2,4,6-trienylidene]benzo[e]indol-3-yl]octadecyl 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 140581594) has the molecular formula C59H83N3O4P+ and a molecular weight of 929.30 g/mol. Its IUPAC name is 18-[(2E)-1,1-dimethyl-2-[(2E,4E,6E)-7-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)hepta-2,4,6-trienylidene]benzo[e]indol-3-yl]octadecyl 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

Compound Name18-[(2E)-1,1-dimethyl-2-[(2E,4E,6E)-7-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)hepta-2,4,6-trienylidene]benzo[e]indol-3-yl]octadecyl 2-(trimethylazaniumyl)ethyl phosphate
PubChem CID140581594
Molecular FormulaC59H83N3O4P+
Molecular Weight929.30 g/mol
Exact Mass928.61
IUPAC Name18-[(2E)-1,1-dimethyl-2-[(2E,4E,6E)-7-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)hepta-2,4,6-trienylidene]benzo[e]indol-3-yl]octadecyl 2-(trimethylazaniumyl)ethyl phosphate
SMILESC[N+]1=C(/C=C/C=C/C=C/C=C2/N(CCCCCCCCCCCCCCCCCCOP(=O)([O-])OCC[N+](C)(C)C)c3ccc4ccccc4c3C2(C)C)C(C)(C)c2c1ccc1ccccc21
InChIInChI=1S/C59H83N3O4P/c1-58(2)54(60(5)52-42-40-48-34-28-30-36-50(48)56(52)58)38-26-22-21-23-27-39-55-59(3,4)57-51-37-31-29-35-49(51)41-43-53(57)61(55)44-32-24-19-17-15-13-11-9-10-12-14-16-18-20-25-33-46-65-67(63,64)66-47-45-62(6,7)8/h21-23,26-31,34-43H,9-20,24-25,32-33,44-47H2,1-8H3/q+1
InChIKeyGKCNLIJGNVZAAO-UHFFFAOYSA-N
XLogP14.80
TPSA64.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds28
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500929.30
LogP ≤ 514.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze 18-[(2E)-1,1-dimethyl-2-[(2E,4E,6E)-7-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)hepta-2,4,6-trienylidene]benzo[e]indol-3-yl]octadecyl 2-(trimethylazaniumyl)ethyl phosphate 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

6-[(2E)-1,1-dimethyl-2-[(2E,4E,6E)-7-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)hepta-2,4,6-trienylidene]benzo[e]indol-3-yl]hexyl-trimethylazanium
CID 176763228
6-[1,1-dimethyl-2-[5-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]benzo[e]indol-3-yl]hexanoate;hydrochloride
CID 175647789
6-[1,1-dimethyl-2-[7-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)hepta-2,4,6-trienylidene]benzo[e]indol-3-yl]hexanoic acid
CID 74408733
8-[(2E)-1,1-dimethyl-2-[(2E,4E)-5-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]benzo[e]indol-3-yl]-2,2-dimethyloctan-3-one
CID 164708334
6-[(2Z)-1,1-dimethyl-2-[(2E,4E)-5-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]benzo[e]indol-3-yl]hexanehydrazide
CID 165412864
(2E)-1,1-dimethyl-3-(6-methylhept-6-enyl)-2-[(2E,4E)-5-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]benzo[e]indole;ethane
CID 154658336
6-[1,1-dimethyl-2-[3-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)prop-2-enylidene]benzo[e]indol-3-yl]hexanoate
CID 74408730
N,N-diethylethanamine;6-[(2E)-1,1-dimethyl-2-[(2E,4E,6E)-7-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)hepta-2,4,6-trienylidene]benzo[e]indol-3-yl]hexanoate
CID 170901581
(2E)-1,1-dimethyl-3-propyl-2-[(2E,4E,6E)-7-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)hepta-2,4,6-trienylidene]benzo[e]indole;ethane
CID 171840911
7-[(2E)-1,1-dimethyl-2-[(E)-3-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)prop-2-enylidene]benzo[e]indol-3-yl]heptan-2-one
CID 156714527
(2,5-dioxopyrrolidin-1-yl) 6-[(2Z)-1,1-dimethyl-2-[(2E,4E)-5-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]benzo[e]indol-3-yl]hexanoate
CID 154703075
(2E)-1,1,3-trimethyl-2-[(2E,4E)-5-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]benzo[e]indole chloride
CID 167312755

Frequently Asked Questions

What is the IUPAC name of 18-[(2E)-1,1-dimethyl-2-[(2E,4E,6E)-7-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)hepta-2,4,6-trienylidene]benzo[e]indol-3-yl]octadecyl 2-(trimethylazaniumyl)ethyl phosphate?
The IUPAC name of 18-[(2E)-1,1-dimethyl-2-[(2E,4E,6E)-7-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)hepta-2,4,6-trienylidene]benzo[e]indol-3-yl]octadecyl 2-(trimethylazaniumyl)ethyl phosphate (CID 140581594) is 18-[(2E)-1,1-dimethyl-2-[(2E,4E,6E)-7-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)hepta-2,4,6-trienylidene]benzo[e]indol-3-yl]octadecyl 2-(trimethylazaniumyl)ethyl phosphate.
What is the SMILES notation for 18-[(2E)-1,1-dimethyl-2-[(2E,4E,6E)-7-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)hepta-2,4,6-trienylidene]benzo[e]indol-3-yl]octadecyl 2-(trimethylazaniumyl)ethyl phosphate?
The canonical SMILES for 18-[(2E)-1,1-dimethyl-2-[(2E,4E,6E)-7-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)hepta-2,4,6-trienylidene]benzo[e]indol-3-yl]octadecyl 2-(trimethylazaniumyl)ethyl phosphate is C[N+]1=C(/C=C/C=C/C=C/C=C2/N(CCCCCCCCCCCCCCCCCCOP(=O)([O-])OCC[N+](C)(C)C)c3ccc4ccccc4c3C2(C)C)C(C)(C)c2c1ccc1ccccc21.
What is the InChIKey of 18-[(2E)-1,1-dimethyl-2-[(2E,4E,6E)-7-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)hepta-2,4,6-trienylidene]benzo[e]indol-3-yl]octadecyl 2-(trimethylazaniumyl)ethyl phosphate?
The InChIKey is GKCNLIJGNVZAAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H83N3O4P/c1-58(2)54(60(5)52-42-40-48-34-28-30-36-50(48)56(52)58)38-26-22-21-23-27-39-55-59(3,4)57-51-37-31-29-35-49(51)41-43-53(57)61(55)44-32-24-19-17-15-13-11-9-10-12-14-16-18-20-25-33-46-65-67(63,64)66-47-45-62(6,7)8/h21-23,26-31,34-43H,9-20,24-25,32-33,44-47H2,1-8H3/q+1.
What are the key properties of 18-[(2E)-1,1-dimethyl-2-[(2E,4E,6E)-7-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)hepta-2,4,6-trienylidene]benzo[e]indol-3-yl]octadecyl 2-(trimethylazaniumyl)ethyl phosphate?
18-[(2E)-1,1-dimethyl-2-[(2E,4E,6E)-7-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)hepta-2,4,6-trienylidene]benzo[e]indol-3-yl]octadecyl 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 929.30 g/mol, XLogP of 14.80, 28 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 18-[(2E)-1,1-dimethyl-2-[(2E,4E,6E)-7-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)hepta-2,4,6-trienylidene]benzo[e]indol-3-yl]octadecyl 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 140581594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).