(2-chlorophenyl)methyl-[6-[8-[6-[(2-chlorophenyl)methyl-ethyl-methylazaniumyl]hexanoyl-methylamino]octyl-methylamino]-6-oxohexyl]-ethyl-methylazanium

C42H70Cl2N4O2+2 — CID 10909236

IUPAC(2-chlorophenyl)methyl-[6-[8-[6-[(2-chlorophenyl)methyl-ethyl-methylazaniumyl]hexanoyl-methylamino]octyl-methylamino]-6-oxohexyl]-ethyl-methylazanium
SMILESCC[N+](C)(CCCCCC(=O)N(C)CCCCCCCCN(C)C(=O)CCCCC[N+](C)(CC)Cc1ccccc1Cl)Cc1ccccc1Cl
InChIInChI=1S/C42H70Cl2N4O2/c1-7-47(5,35-37-25-17-19-27-39(37)43)33-23-13-15-29-41(49)45(3)31-21-11-9-10-12-22-32-46(4)42(50)30-16-14-24-34-48(6,8-2)36-38-26-18-20-28-40(38)44/h17-20,25-28H,7-16,21-24,29-36H2,1-6H3/q+2
InChIKeyBEWOOQVZCJXCHR-UHFFFAOYSA-N
MW733.95 g/mol
LogP10.00
Rot. Bonds27

About (2-chlorophenyl)methyl-[6-[8-[6-[(2-chlorophenyl)methyl-ethyl-methylazaniumyl]hexanoyl-methylamino]octyl-methylamino]-6-oxohexyl]-ethyl-methylazanium

(2-chlorophenyl)methyl-[6-[8-[6-[(2-chlorophenyl)methyl-ethyl-methylazaniumyl]hexanoyl-methylamino]octyl-methylamino]-6-oxohexyl]-ethyl-methylazanium (PubChem CID 10909236) has the molecular formula C42H70Cl2N4O2+2 and a molecular weight of 733.95 g/mol. Its IUPAC name is (2-chlorophenyl)methyl-[6-[8-[6-[(2-chlorophenyl)methyl-ethyl-methylazaniumyl]hexanoyl-methylamino]octyl-methylamino]-6-oxohexyl]-ethyl-methylazanium.

Molecular Properties

Compound Name(2-chlorophenyl)methyl-[6-[8-[6-[(2-chlorophenyl)methyl-ethyl-methylazaniumyl]hexanoyl-methylamino]octyl-methylamino]-6-oxohexyl]-ethyl-methylazanium
PubChem CID10909236
Molecular FormulaC42H70Cl2N4O2+2
Molecular Weight733.95 g/mol
Exact Mass732.49
IUPAC Name(2-chlorophenyl)methyl-[6-[8-[6-[(2-chlorophenyl)methyl-ethyl-methylazaniumyl]hexanoyl-methylamino]octyl-methylamino]-6-oxohexyl]-ethyl-methylazanium
SMILESCC[N+](C)(CCCCCC(=O)N(C)CCCCCCCCN(C)C(=O)CCCCC[N+](C)(CC)Cc1ccccc1Cl)Cc1ccccc1Cl
InChIInChI=1S/C42H70Cl2N4O2/c1-7-47(5,35-37-25-17-19-27-39(37)43)33-23-13-15-29-41(49)45(3)31-21-11-9-10-12-22-32-46(4)42(50)30-16-14-24-34-48(6,8-2)36-38-26-18-20-28-40(38)44/h17-20,25-28H,7-16,21-24,29-36H2,1-6H3/q+2
InChIKeyBEWOOQVZCJXCHR-UHFFFAOYSA-N
XLogP10.00
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds27
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500733.95
LogP ≤ 510.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (2-chlorophenyl)methyl-[6-[8-[6-[(2-chlorophenyl)methyl-ethyl-methylazaniumyl]hexanoyl-methylamino]octyl-methylamino]-6-oxohexyl]-ethyl-methylazanium with MolForge

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Related Compounds

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CID 8288
Ambenonium
CID 2131
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1-[4-(2-Chloro-benzyl)-piperazin-1-yl]-3-methyl-butan-1-one
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1-(2-Chloro-4-fluorobenzyl)-4-(3-phenylpropanoyl)piperazine
CID 2970236
1-(4-Benzylpiperazin-1-yl)-2-(2,6-dichlorophenyl)ethanone
CID 4827039
2-[(2-chlorophenyl)methyl-methylamino]-N-(3-oxo-1-phenylbutan-2-yl)acetamide
CID 4845263
2-(2,6-dichlorophenyl)-N-[2-(dimethylamino)-2-phenylethyl]acetamide
CID 4876873
N-[(2-chloro-6-fluorophenyl)methyl]-N-methyl-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxamide
CID 4882509
N-Benzyl-2-[(3R,4S)-4-(4-chloro-phenyl)-1-methyl-piperidin-3-yl]-N-methyl-acetamide
CID 9976459
Benzyl-[6-[8-[6-(benzyl-ethyl-methylazaniumyl)hexanoyl-methylamino]octyl-methylamino]-6-oxohexyl]-ethyl-methylazanium
CID 10855014
6-[ethyl-[(2-methylphenyl)methyl]amino]-N-[8-[6-[ethyl-[(2-methylphenyl)methyl]amino]hexanoyl-methylamino]octyl]-N-methylhexanamide
CID 10941381

Frequently Asked Questions

What is the IUPAC name of (2-chlorophenyl)methyl-[6-[8-[6-[(2-chlorophenyl)methyl-ethyl-methylazaniumyl]hexanoyl-methylamino]octyl-methylamino]-6-oxohexyl]-ethyl-methylazanium?
The IUPAC name of (2-chlorophenyl)methyl-[6-[8-[6-[(2-chlorophenyl)methyl-ethyl-methylazaniumyl]hexanoyl-methylamino]octyl-methylamino]-6-oxohexyl]-ethyl-methylazanium (CID 10909236) is (2-chlorophenyl)methyl-[6-[8-[6-[(2-chlorophenyl)methyl-ethyl-methylazaniumyl]hexanoyl-methylamino]octyl-methylamino]-6-oxohexyl]-ethyl-methylazanium.
What is the SMILES notation for (2-chlorophenyl)methyl-[6-[8-[6-[(2-chlorophenyl)methyl-ethyl-methylazaniumyl]hexanoyl-methylamino]octyl-methylamino]-6-oxohexyl]-ethyl-methylazanium?
The canonical SMILES for (2-chlorophenyl)methyl-[6-[8-[6-[(2-chlorophenyl)methyl-ethyl-methylazaniumyl]hexanoyl-methylamino]octyl-methylamino]-6-oxohexyl]-ethyl-methylazanium is CC[N+](C)(CCCCCC(=O)N(C)CCCCCCCCN(C)C(=O)CCCCC[N+](C)(CC)Cc1ccccc1Cl)Cc1ccccc1Cl.
What is the InChIKey of (2-chlorophenyl)methyl-[6-[8-[6-[(2-chlorophenyl)methyl-ethyl-methylazaniumyl]hexanoyl-methylamino]octyl-methylamino]-6-oxohexyl]-ethyl-methylazanium?
The InChIKey is BEWOOQVZCJXCHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H70Cl2N4O2/c1-7-47(5,35-37-25-17-19-27-39(37)43)33-23-13-15-29-41(49)45(3)31-21-11-9-10-12-22-32-46(4)42(50)30-16-14-24-34-48(6,8-2)36-38-26-18-20-28-40(38)44/h17-20,25-28H,7-16,21-24,29-36H2,1-6H3/q+2.
What are the key properties of (2-chlorophenyl)methyl-[6-[8-[6-[(2-chlorophenyl)methyl-ethyl-methylazaniumyl]hexanoyl-methylamino]octyl-methylamino]-6-oxohexyl]-ethyl-methylazanium?
(2-chlorophenyl)methyl-[6-[8-[6-[(2-chlorophenyl)methyl-ethyl-methylazaniumyl]hexanoyl-methylamino]octyl-methylamino]-6-oxohexyl]-ethyl-methylazanium has a molecular weight of 733.95 g/mol, XLogP of 10.00, 27 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chlorophenyl)methyl-[6-[8-[6-[(2-chlorophenyl)methyl-ethyl-methylazaniumyl]hexanoyl-methylamino]octyl-methylamino]-6-oxohexyl]-ethyl-methylazanium is sourced from PubChem (CID 10909236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).