4-[dibenzofuran-2-carbonyl(naphthalen-2-ylmethyl)amino]butyl-[(3,5-dimethylphenyl)methyl]-diethylazanium bromide

C41H45BrN2O2 — CID 157123404

IUPAC4-[dibenzofuran-2-carbonyl(naphthalen-2-ylmethyl)amino]butyl-[(3,5-dimethylphenyl)methyl]-diethylazanium bromide
SMILESCC[N+](CC)(CCCCN(Cc1ccc2ccccc2c1)C(=O)c1ccc2oc3ccccc3c2c1)Cc1cc(C)cc(C)c1.[Br-]
InChIInChI=1S/C41H45N2O2.BrH/c1-5-43(6-2,29-33-24-30(3)23-31(4)25-33)22-12-11-21-42(28-32-17-18-34-13-7-8-14-35(34)26-32)41(44)36-19-20-40-38(27-36)37-15-9-10-16-39(37)45-40;/h7-10,13-20,23-27H,5-6,11-12,21-22,28-29H2,1-4H3;1H/q+1;/p-1
InChIKeyDJWKFVIXBQCSLO-UHFFFAOYSA-M
MW677.73 g/mol
LogP6.84
Rot. Bonds12

About 4-[dibenzofuran-2-carbonyl(naphthalen-2-ylmethyl)amino]butyl-[(3,5-dimethylphenyl)methyl]-diethylazanium bromide

4-[dibenzofuran-2-carbonyl(naphthalen-2-ylmethyl)amino]butyl-[(3,5-dimethylphenyl)methyl]-diethylazanium bromide (PubChem CID 157123404) has the molecular formula C41H45BrN2O2 and a molecular weight of 677.73 g/mol. Its IUPAC name is 4-[dibenzofuran-2-carbonyl(naphthalen-2-ylmethyl)amino]butyl-[(3,5-dimethylphenyl)methyl]-diethylazanium bromide.

Molecular Properties

Compound Name4-[dibenzofuran-2-carbonyl(naphthalen-2-ylmethyl)amino]butyl-[(3,5-dimethylphenyl)methyl]-diethylazanium bromide
PubChem CID157123404
Molecular FormulaC41H45BrN2O2
Molecular Weight677.73 g/mol
Exact Mass676.27
IUPAC Name4-[dibenzofuran-2-carbonyl(naphthalen-2-ylmethyl)amino]butyl-[(3,5-dimethylphenyl)methyl]-diethylazanium bromide
SMILESCC[N+](CC)(CCCCN(Cc1ccc2ccccc2c1)C(=O)c1ccc2oc3ccccc3c2c1)Cc1cc(C)cc(C)c1.[Br-]
InChIInChI=1S/C41H45N2O2.BrH/c1-5-43(6-2,29-33-24-30(3)23-31(4)25-33)22-12-11-21-42(28-32-17-18-34-13-7-8-14-35(34)26-32)41(44)36-19-20-40-38(27-36)37-15-9-10-16-39(37)45-40;/h7-10,13-20,23-27H,5-6,11-12,21-22,28-29H2,1-4H3;1H/q+1;/p-1
InChIKeyDJWKFVIXBQCSLO-UHFFFAOYSA-M
XLogP6.84
TPSA33.45 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500677.73
LogP ≤ 56.84
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'}

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Related Compounds

15-[2-(Dimethylamino)ethyl]-10-ethoxy-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,10,12-heptaene-14,16-dione
CID 10090039
(4-Benzylpiperazin-1-yl)(3,5,6-trimethyl-1-benzofuran-2-yl)methanone
CID 1034152
Naphtho[2,1-b]furan-2-yl(piperidin-1-yl)methanone
CID 2987801
(4-Methylpiperidin-1-yl)(naphtho[2,1-b]furan-2-yl)methanone
CID 6460594
Udhzliwnsduwdk-uhfffaoysa-
CID 11793938
N-Hydroxy-N-{1-[2-(6-methoxy-naphthalen-2-yl)-benzofuran-5-yl]-ethyl}-acetamide
CID 9976745
3-[2-[3-[2-(2,4-Dioxo-11-oxa-3-azatetracyclo[7.6.1.05,16.010,14]hexadeca-1(16),5,7,9,12,14-hexaen-3-yl)ethyl-methylamino]propyl-methylamino]ethyl]-11-oxa-3-azatetracyclo[7.6.1.05,16.010,14]hexadeca-1(16),5,7,9,12,14-hexaene-2,4-dione
CID 11239035
14-[2-(Dimethylamino)ethyl]-8-oxa-14-azapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2,4,6,9,11,16(20),17-octaene-13,15-dione
CID 44430352
N-[4-[4-[1-(2-hydroxyethoxy)-5,6,7,8-tetrahydronaphthalen-2-yl]piperidin-1-yl]butyl]-2-[4-(trifluoromethyl)phenyl]-1-benzofuran-5-carboxamide;hydrochloride
CID 44532859
14-[2-(Dimethylamino)ethyl]-3-oxa-14-azapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1,4,6,8,10,12(20),16,18-octaene-13,15-dione
CID 71654033
14-[3-(Dimethylamino)propyl]-3-oxa-14-azapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1,4,6,8,10,12(20),16,18-octaene-13,15-dione
CID 71654034
N-benzyl-N-ethyl-3,5-dimethyl-1-benzofuran-2-carboxamide
CID 23723702

Frequently Asked Questions

What is the IUPAC name of 4-[dibenzofuran-2-carbonyl(naphthalen-2-ylmethyl)amino]butyl-[(3,5-dimethylphenyl)methyl]-diethylazanium bromide?
The IUPAC name of 4-[dibenzofuran-2-carbonyl(naphthalen-2-ylmethyl)amino]butyl-[(3,5-dimethylphenyl)methyl]-diethylazanium bromide (CID 157123404) is 4-[dibenzofuran-2-carbonyl(naphthalen-2-ylmethyl)amino]butyl-[(3,5-dimethylphenyl)methyl]-diethylazanium bromide.
What is the SMILES notation for 4-[dibenzofuran-2-carbonyl(naphthalen-2-ylmethyl)amino]butyl-[(3,5-dimethylphenyl)methyl]-diethylazanium bromide?
The canonical SMILES for 4-[dibenzofuran-2-carbonyl(naphthalen-2-ylmethyl)amino]butyl-[(3,5-dimethylphenyl)methyl]-diethylazanium bromide is CC[N+](CC)(CCCCN(Cc1ccc2ccccc2c1)C(=O)c1ccc2oc3ccccc3c2c1)Cc1cc(C)cc(C)c1.[Br-].
What is the InChIKey of 4-[dibenzofuran-2-carbonyl(naphthalen-2-ylmethyl)amino]butyl-[(3,5-dimethylphenyl)methyl]-diethylazanium bromide?
The InChIKey is DJWKFVIXBQCSLO-UHFFFAOYSA-M. The full InChI is InChI=1S/C41H45N2O2.BrH/c1-5-43(6-2,29-33-24-30(3)23-31(4)25-33)22-12-11-21-42(28-32-17-18-34-13-7-8-14-35(34)26-32)41(44)36-19-20-40-38(27-36)37-15-9-10-16-39(37)45-40;/h7-10,13-20,23-27H,5-6,11-12,21-22,28-29H2,1-4H3;1H/q+1;/p-1.
What are the key properties of 4-[dibenzofuran-2-carbonyl(naphthalen-2-ylmethyl)amino]butyl-[(3,5-dimethylphenyl)methyl]-diethylazanium bromide?
4-[dibenzofuran-2-carbonyl(naphthalen-2-ylmethyl)amino]butyl-[(3,5-dimethylphenyl)methyl]-diethylazanium bromide has a molecular weight of 677.73 g/mol, XLogP of 6.84, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[dibenzofuran-2-carbonyl(naphthalen-2-ylmethyl)amino]butyl-[(3,5-dimethylphenyl)methyl]-diethylazanium bromide is sourced from PubChem (CID 157123404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).