N,N-bis(4-tert-butylphenyl)-4-[7-[3-[2-[5-(3,5-dibromophenyl)-2-methylphenyl]pyridin-1-ium-1-yl]propyl]-6,7-diethyl-6-methylbenzo[a]quinolizin-5-ium-10-yl]aniline

C65H69Br2N3+2 — CID 123871269

IUPACN,N-bis(4-tert-butylphenyl)-4-[7-[3-[2-[5-(3,5-dibromophenyl)-2-methylphenyl]pyridin-1-ium-1-yl]propyl]-6,7-diethyl-6-methylbenzo[a]quinolizin-5-ium-10-yl]aniline
SMILESCCC1(CCC[n+]2ccccc2-c2cc(-c3cc(Br)cc(Br)c3)ccc2C)c2ccc(-c3ccc(N(c4ccc(C(C)(C)C)cc4)c4ccc(C(C)(C)C)cc4)cc3)cc2-c2cccc[n+]2C1(C)CC
InChIInChI=1S/C65H69Br2N3/c1-11-64(10)65(12-2,36-17-38-68-37-15-13-18-60(68)57-42-48(21-20-45(57)3)49-40-52(66)44-53(67)41-49)59-35-24-47(43-58(59)61-19-14-16-39-69(61)64)46-22-29-54(30-23-46)70(55-31-25-50(26-32-55)62(4,5)6)56-33-27-51(28-34-56)63(7,8)9/h13-16,18-35,37,39-44H,11-12,17,36,38H2,1-10H3/q+2
InChIKeyMECZUQWGZCYPDW-UHFFFAOYSA-N
MW1052.10 g/mol
LogP18.09
Rot. Bonds12

About N,N-bis(4-tert-butylphenyl)-4-[7-[3-[2-[5-(3,5-dibromophenyl)-2-methylphenyl]pyridin-1-ium-1-yl]propyl]-6,7-diethyl-6-methylbenzo[a]quinolizin-5-ium-10-yl]aniline

N,N-bis(4-tert-butylphenyl)-4-[7-[3-[2-[5-(3,5-dibromophenyl)-2-methylphenyl]pyridin-1-ium-1-yl]propyl]-6,7-diethyl-6-methylbenzo[a]quinolizin-5-ium-10-yl]aniline (PubChem CID 123871269) has the molecular formula C65H69Br2N3+2 and a molecular weight of 1052.10 g/mol. Its IUPAC name is N,N-bis(4-tert-butylphenyl)-4-[7-[3-[2-[5-(3,5-dibromophenyl)-2-methylphenyl]pyridin-1-ium-1-yl]propyl]-6,7-diethyl-6-methylbenzo[a]quinolizin-5-ium-10-yl]aniline.

Molecular Properties

Compound NameN,N-bis(4-tert-butylphenyl)-4-[7-[3-[2-[5-(3,5-dibromophenyl)-2-methylphenyl]pyridin-1-ium-1-yl]propyl]-6,7-diethyl-6-methylbenzo[a]quinolizin-5-ium-10-yl]aniline
PubChem CID123871269
Molecular FormulaC65H69Br2N3+2
Molecular Weight1052.10 g/mol
Exact Mass1049.38
IUPAC NameN,N-bis(4-tert-butylphenyl)-4-[7-[3-[2-[5-(3,5-dibromophenyl)-2-methylphenyl]pyridin-1-ium-1-yl]propyl]-6,7-diethyl-6-methylbenzo[a]quinolizin-5-ium-10-yl]aniline
SMILESCCC1(CCC[n+]2ccccc2-c2cc(-c3cc(Br)cc(Br)c3)ccc2C)c2ccc(-c3ccc(N(c4ccc(C(C)(C)C)cc4)c4ccc(C(C)(C)C)cc4)cc3)cc2-c2cccc[n+]2C1(C)CC
InChIInChI=1S/C65H69Br2N3/c1-11-64(10)65(12-2,36-17-38-68-37-15-13-18-60(68)57-42-48(21-20-45(57)3)49-40-52(66)44-53(67)41-49)59-35-24-47(43-58(59)61-19-14-16-39-69(61)64)46-22-29-54(30-23-46)70(55-31-25-50(26-32-55)62(4,5)6)56-33-27-51(28-34-56)63(7,8)9/h13-16,18-35,37,39-44H,11-12,17,36,38H2,1-10H3/q+2
InChIKeyMECZUQWGZCYPDW-UHFFFAOYSA-N
XLogP18.09
TPSA11.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds12
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001052.10
LogP ≤ 518.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze N,N-bis(4-tert-butylphenyl)-4-[7-[3-[2-[5-(3,5-dibromophenyl)-2-methylphenyl]pyridin-1-ium-1-yl]propyl]-6,7-diethyl-6-methylbenzo[a]quinolizin-5-ium-10-yl]aniline 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

16,16-Bis(3-bromophenyl)-2-azoniatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene chloride
CID 44324358
(1R,8S,10S)-3-bromo-11,11-dimethyl-10-(2-methylprop-2-enyl)-9-(quinolin-4-ylmethyl)-9-azatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene
CID 118718011
16,16-Bis(4-bromophenyl)-2-azoniatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene chloride
CID 44324230
2-(4-Bromo-4'-(tert-butyl)-2'-(5-fluoropyridin-2-yl)-[1,1'-biphenyl]-2-yl)-3-methylpyridine
CID 155908957
5-Bromo-3-methyl-2-[5-methyl-6-(3-methyl-4-pyridin-3-ylphenyl)-3-pyridinyl]pyridine
CID 101564330
3-Butyl-9,10-diethyl-14-fluoro-10,19,19-trimethyl-9-[2-[2-(2-methylphenyl)pyridin-1-ium-1-yl]ethyl]-8-azoniapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(18),2,4,6,8(17),11(16),12,14-octaene
CID 91254996
4-Butyl-10-[2-[2-(2,5-dimethylphenyl)-4-methylpyridin-1-ium-1-yl]ethylidene]-9,9-diethyl-14-fluoro-19,19-dimethyl-8-azoniapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(18),2,4,6,8(17),11(16),12,14-octaene
CID 123179557
4-Butyl-9,10-diethyl-14-fluoro-10,19,19-trimethyl-9-[2-[2-(1-methylpyridin-1-ium-2-yl)phenyl]ethenyl]-8-azoniapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(18),2,4,6,8(17),11(16),12,14-octaene
CID 123194180
3-Butyl-9,9-diethyl-14-fluoro-19,19-dimethyl-10-[2-[1-(2-methylphenyl)isoquinolin-2-ium-2-yl]ethyl]-8-azoniapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(18),2,4,6,8(17),11(16),12,14-octaene
CID 123219906
3-Butyl-9,10-diethyl-14-fluoro-10,19,19-trimethyl-9-[3-[1-(2-methylphenyl)isoquinolin-2-ium-2-yl]propyl]-8-azoniapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(18),2,4,6,8(17),11(16),12,14-octaene
CID 123227165
4-Butyl-10-[2-[1-(2,5-dimethylphenyl)isoquinolin-2-ium-2-yl]ethyl]-9,9-diethyl-14-fluoro-19,19-dimethyl-8-azoniapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(18),2,4,6,8(17),11(16),12,14-octaene
CID 123236837
3-Butyl-9-[3-[2-(2,5-dimethylphenyl)-4-methylpyridin-1-ium-1-yl]propyl]-9,10-diethyl-14-fluoro-10,19,19-trimethyl-8-azoniapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(18),2,4,6,8(17),11(16),12,14-octaene
CID 123238182

Frequently Asked Questions

What is the IUPAC name of N,N-bis(4-tert-butylphenyl)-4-[7-[3-[2-[5-(3,5-dibromophenyl)-2-methylphenyl]pyridin-1-ium-1-yl]propyl]-6,7-diethyl-6-methylbenzo[a]quinolizin-5-ium-10-yl]aniline?
The IUPAC name of N,N-bis(4-tert-butylphenyl)-4-[7-[3-[2-[5-(3,5-dibromophenyl)-2-methylphenyl]pyridin-1-ium-1-yl]propyl]-6,7-diethyl-6-methylbenzo[a]quinolizin-5-ium-10-yl]aniline (CID 123871269) is N,N-bis(4-tert-butylphenyl)-4-[7-[3-[2-[5-(3,5-dibromophenyl)-2-methylphenyl]pyridin-1-ium-1-yl]propyl]-6,7-diethyl-6-methylbenzo[a]quinolizin-5-ium-10-yl]aniline.
What is the SMILES notation for N,N-bis(4-tert-butylphenyl)-4-[7-[3-[2-[5-(3,5-dibromophenyl)-2-methylphenyl]pyridin-1-ium-1-yl]propyl]-6,7-diethyl-6-methylbenzo[a]quinolizin-5-ium-10-yl]aniline?
The canonical SMILES for N,N-bis(4-tert-butylphenyl)-4-[7-[3-[2-[5-(3,5-dibromophenyl)-2-methylphenyl]pyridin-1-ium-1-yl]propyl]-6,7-diethyl-6-methylbenzo[a]quinolizin-5-ium-10-yl]aniline is CCC1(CCC[n+]2ccccc2-c2cc(-c3cc(Br)cc(Br)c3)ccc2C)c2ccc(-c3ccc(N(c4ccc(C(C)(C)C)cc4)c4ccc(C(C)(C)C)cc4)cc3)cc2-c2cccc[n+]2C1(C)CC.
What is the InChIKey of N,N-bis(4-tert-butylphenyl)-4-[7-[3-[2-[5-(3,5-dibromophenyl)-2-methylphenyl]pyridin-1-ium-1-yl]propyl]-6,7-diethyl-6-methylbenzo[a]quinolizin-5-ium-10-yl]aniline?
The InChIKey is MECZUQWGZCYPDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H69Br2N3/c1-11-64(10)65(12-2,36-17-38-68-37-15-13-18-60(68)57-42-48(21-20-45(57)3)49-40-52(66)44-53(67)41-49)59-35-24-47(43-58(59)61-19-14-16-39-69(61)64)46-22-29-54(30-23-46)70(55-31-25-50(26-32-55)62(4,5)6)56-33-27-51(28-34-56)63(7,8)9/h13-16,18-35,37,39-44H,11-12,17,36,38H2,1-10H3/q+2.
What are the key properties of N,N-bis(4-tert-butylphenyl)-4-[7-[3-[2-[5-(3,5-dibromophenyl)-2-methylphenyl]pyridin-1-ium-1-yl]propyl]-6,7-diethyl-6-methylbenzo[a]quinolizin-5-ium-10-yl]aniline?
N,N-bis(4-tert-butylphenyl)-4-[7-[3-[2-[5-(3,5-dibromophenyl)-2-methylphenyl]pyridin-1-ium-1-yl]propyl]-6,7-diethyl-6-methylbenzo[a]quinolizin-5-ium-10-yl]aniline has a molecular weight of 1052.10 g/mol, XLogP of 18.09, 12 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-bis(4-tert-butylphenyl)-4-[7-[3-[2-[5-(3,5-dibromophenyl)-2-methylphenyl]pyridin-1-ium-1-yl]propyl]-6,7-diethyl-6-methylbenzo[a]quinolizin-5-ium-10-yl]aniline is sourced from PubChem (CID 123871269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).