N,N-diethylethanamine;(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;chloride

C50H61ClN4O4 — CID 170902031

IUPACN,N-diethylethanamine;(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;chloride
SMILESCCN(CC)CC.C[N+]1=C(/C=C/C=C/C=C2\N(CCCCCC(=O)ON3C(=O)CCC3=O)c3ccc4ccccc4c3C2(C)C)C(C)(C)c2c1ccc1ccccc21.[Cl-]
InChIInChI=1S/C44H46N3O4.C6H15N.ClH/c1-43(2)36(45(5)34-25-23-30-16-11-13-18-32(30)41(34)43)20-8-6-9-21-37-44(3,4)42-33-19-14-12-17-31(33)24-26-35(42)46(37)29-15-7-10-22-40(50)51-47-38(48)27-28-39(47)49;1-4-7(5-2)6-3;/h6,8-9,11-14,16-21,23-26H,7,10,15,22,27-29H2,1-5H3;4-6H2,1-3H3;1H/q+1;;/p-1
InChIKeyDKKJMOBGYSBAPZ-UHFFFAOYSA-M
MW817.51 g/mol
LogP7.31
Rot. Bonds13

About N,N-diethylethanamine;(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;chloride

N,N-diethylethanamine;(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;chloride (PubChem CID 170902031) has the molecular formula C50H61ClN4O4 and a molecular weight of 817.51 g/mol. Its IUPAC name is N,N-diethylethanamine;(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;chloride.

Molecular Properties

Compound NameN,N-diethylethanamine;(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;chloride
PubChem CID170902031
Molecular FormulaC50H61ClN4O4
Molecular Weight817.51 g/mol
Exact Mass816.44
IUPAC NameN,N-diethylethanamine;(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;chloride
SMILESCCN(CC)CC.C[N+]1=C(/C=C/C=C/C=C2\N(CCCCCC(=O)ON3C(=O)CCC3=O)c3ccc4ccccc4c3C2(C)C)C(C)(C)c2c1ccc1ccccc21.[Cl-]
InChIInChI=1S/C44H46N3O4.C6H15N.ClH/c1-43(2)36(45(5)34-25-23-30-16-11-13-18-32(30)41(34)43)20-8-6-9-21-37-44(3,4)42-33-19-14-12-17-31(33)24-26-35(42)46(37)29-15-7-10-22-40(50)51-47-38(48)27-28-39(47)49;1-4-7(5-2)6-3;/h6,8-9,11-14,16-21,23-26H,7,10,15,22,27-29H2,1-5H3;4-6H2,1-3H3;1H/q+1;;/p-1
InChIKeyDKKJMOBGYSBAPZ-UHFFFAOYSA-M
XLogP7.31
TPSA73.17 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500817.51
LogP ≤ 57.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N,N-diethylethanamine;(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;chloride with MolForge

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Related Compounds

(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
(2,5-dioxopyrrolidin-1-yl) 6-[(2E)-1,1-dimethyl-2-[(Z)-3-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)prop-2-enylidene]benzo[e]indol-3-yl]hexanoate
CID 171028830
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
(2,5-dioxopyrrolidin-1-yl) 6-[(2Z)-1,1-dimethyl-2-[(2Z)-2-[3-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]benzo[e]indol-3-yl]hexanoate chloride
CID 155905907
4-[2-[7-[3-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-1,1-dimethylbenzo[e]indol-3-ium-2-yl]hepta-2,4,6-trienylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonate
CID 155891150
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
(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-[(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
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
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
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
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

Frequently Asked Questions

What is the IUPAC name of N,N-diethylethanamine;(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;chloride?
The IUPAC name of N,N-diethylethanamine;(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;chloride (CID 170902031) is N,N-diethylethanamine;(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;chloride.
What is the SMILES notation for N,N-diethylethanamine;(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;chloride?
The canonical SMILES for N,N-diethylethanamine;(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;chloride is CCN(CC)CC.C[N+]1=C(/C=C/C=C/C=C2\N(CCCCCC(=O)ON3C(=O)CCC3=O)c3ccc4ccccc4c3C2(C)C)C(C)(C)c2c1ccc1ccccc21.[Cl-].
What is the InChIKey of N,N-diethylethanamine;(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;chloride?
The InChIKey is DKKJMOBGYSBAPZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C44H46N3O4.C6H15N.ClH/c1-43(2)36(45(5)34-25-23-30-16-11-13-18-32(30)41(34)43)20-8-6-9-21-37-44(3,4)42-33-19-14-12-17-31(33)24-26-35(42)46(37)29-15-7-10-22-40(50)51-47-38(48)27-28-39(47)49;1-4-7(5-2)6-3;/h6,8-9,11-14,16-21,23-26H,7,10,15,22,27-29H2,1-5H3;4-6H2,1-3H3;1H/q+1;;/p-1.
What are the key properties of N,N-diethylethanamine;(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;chloride?
N,N-diethylethanamine;(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;chloride has a molecular weight of 817.51 g/mol, XLogP of 7.31, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethylethanamine;(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;chloride is sourced from PubChem (CID 170902031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).