4-[anthracene-9-carbonyl-[(6-chloro-1,3-benzodioxol-5-yl)methyl]amino]butyl-[(3,5-dimethylphenyl)methyl]-diethylazanium bromide

C40H44BrClN2O3 — CID 158505330

IUPAC4-[anthracene-9-carbonyl-[(6-chloro-1,3-benzodioxol-5-yl)methyl]amino]butyl-[(3,5-dimethylphenyl)methyl]-diethylazanium bromide
SMILESCC[N+](CC)(CCCCN(Cc1cc2c(cc1Cl)OCO2)C(=O)c1c2ccccc2cc2ccccc12)Cc1cc(C)cc(C)c1.[Br-]
InChIInChI=1S/C40H44ClN2O3.BrH/c1-5-43(6-2,26-30-20-28(3)19-29(4)21-30)18-12-11-17-42(25-33-23-37-38(24-36(33)41)46-27-45-37)40(44)39-34-15-9-7-13-31(34)22-32-14-8-10-16-35(32)39;/h7-10,13-16,19-24H,5-6,11-12,17-18,25-27H2,1-4H3;1H/q+1;/p-1
InChIKeyIRPDVDBOFZZABS-UHFFFAOYSA-M
MW716.16 g/mol
LogP6.48
Rot. Bonds12

About 4-[anthracene-9-carbonyl-[(6-chloro-1,3-benzodioxol-5-yl)methyl]amino]butyl-[(3,5-dimethylphenyl)methyl]-diethylazanium bromide

4-[anthracene-9-carbonyl-[(6-chloro-1,3-benzodioxol-5-yl)methyl]amino]butyl-[(3,5-dimethylphenyl)methyl]-diethylazanium bromide (PubChem CID 158505330) has the molecular formula C40H44BrClN2O3 and a molecular weight of 716.16 g/mol. Its IUPAC name is 4-[anthracene-9-carbonyl-[(6-chloro-1,3-benzodioxol-5-yl)methyl]amino]butyl-[(3,5-dimethylphenyl)methyl]-diethylazanium bromide.

Molecular Properties

Compound Name4-[anthracene-9-carbonyl-[(6-chloro-1,3-benzodioxol-5-yl)methyl]amino]butyl-[(3,5-dimethylphenyl)methyl]-diethylazanium bromide
PubChem CID158505330
Molecular FormulaC40H44BrClN2O3
Molecular Weight716.16 g/mol
Exact Mass714.22
IUPAC Name4-[anthracene-9-carbonyl-[(6-chloro-1,3-benzodioxol-5-yl)methyl]amino]butyl-[(3,5-dimethylphenyl)methyl]-diethylazanium bromide
SMILESCC[N+](CC)(CCCCN(Cc1cc2c(cc1Cl)OCO2)C(=O)c1c2ccccc2cc2ccccc12)Cc1cc(C)cc(C)c1.[Br-]
InChIInChI=1S/C40H44ClN2O3.BrH/c1-5-43(6-2,26-30-20-28(3)19-29(4)21-30)18-12-11-17-42(25-33-23-37-38(24-36(33)41)46-27-45-37)40(44)39-34-15-9-7-13-31(34)22-32-14-8-10-16-35(32)39;/h7-10,13-16,19-24H,5-6,11-12,17-18,25-27H2,1-4H3;1H/q+1;/p-1
InChIKeyIRPDVDBOFZZABS-UHFFFAOYSA-M
XLogP6.48
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500716.16
LogP ≤ 56.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[anthracene-9-carbonyl-[(6-chloro-1,3-benzodioxol-5-yl)methyl]amino]butyl-[(3,5-dimethylphenyl)methyl]-diethylazanium bromide?
The IUPAC name of 4-[anthracene-9-carbonyl-[(6-chloro-1,3-benzodioxol-5-yl)methyl]amino]butyl-[(3,5-dimethylphenyl)methyl]-diethylazanium bromide (CID 158505330) is 4-[anthracene-9-carbonyl-[(6-chloro-1,3-benzodioxol-5-yl)methyl]amino]butyl-[(3,5-dimethylphenyl)methyl]-diethylazanium bromide.
What is the SMILES notation for 4-[anthracene-9-carbonyl-[(6-chloro-1,3-benzodioxol-5-yl)methyl]amino]butyl-[(3,5-dimethylphenyl)methyl]-diethylazanium bromide?
The canonical SMILES for 4-[anthracene-9-carbonyl-[(6-chloro-1,3-benzodioxol-5-yl)methyl]amino]butyl-[(3,5-dimethylphenyl)methyl]-diethylazanium bromide is CC[N+](CC)(CCCCN(Cc1cc2c(cc1Cl)OCO2)C(=O)c1c2ccccc2cc2ccccc12)Cc1cc(C)cc(C)c1.[Br-].
What is the InChIKey of 4-[anthracene-9-carbonyl-[(6-chloro-1,3-benzodioxol-5-yl)methyl]amino]butyl-[(3,5-dimethylphenyl)methyl]-diethylazanium bromide?
The InChIKey is IRPDVDBOFZZABS-UHFFFAOYSA-M. The full InChI is InChI=1S/C40H44ClN2O3.BrH/c1-5-43(6-2,26-30-20-28(3)19-29(4)21-30)18-12-11-17-42(25-33-23-37-38(24-36(33)41)46-27-45-37)40(44)39-34-15-9-7-13-31(34)22-32-14-8-10-16-35(32)39;/h7-10,13-16,19-24H,5-6,11-12,17-18,25-27H2,1-4H3;1H/q+1;/p-1.
What are the key properties of 4-[anthracene-9-carbonyl-[(6-chloro-1,3-benzodioxol-5-yl)methyl]amino]butyl-[(3,5-dimethylphenyl)methyl]-diethylazanium bromide?
4-[anthracene-9-carbonyl-[(6-chloro-1,3-benzodioxol-5-yl)methyl]amino]butyl-[(3,5-dimethylphenyl)methyl]-diethylazanium bromide has a molecular weight of 716.16 g/mol, XLogP of 6.48, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[anthracene-9-carbonyl-[(6-chloro-1,3-benzodioxol-5-yl)methyl]amino]butyl-[(3,5-dimethylphenyl)methyl]-diethylazanium bromide is sourced from PubChem (CID 158505330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).