14-[(6,7-diethyl-6-methyl-2-pentyl-3-phenylbenzo[a]quinolizin-5-ium-7-yl)methyl]-18-methyl-10-(2-methylpropyl)-10-aza-16-azoniapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1(13),2,4,6,8,11,14,16(21),17,19-decaene

C54H59N3+2 — CID 91399044

IUPAC14-[(6,7-diethyl-6-methyl-2-pentyl-3-phenylbenzo[a]quinolizin-5-ium-7-yl)methyl]-18-methyl-10-(2-methylpropyl)-10-aza-16-azoniapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1(13),2,4,6,8,11,14,16(21),17,19-decaene
SMILESCCCCCc1cc2[n+](cc1-c1ccccc1)C(C)(CC)C(CC)(Cc1c[n+]3cc(C)ccc3c3cc4c5ccccc5n(CC(C)C)c4cc13)c1ccccc1-2
InChIInChI=1S/C54H59N3/c1-8-11-13-22-40-29-52-43-24-16-18-25-48(43)54(10-3,53(7,9-2)57(52)36-47(40)39-20-14-12-15-21-39)32-41-35-55-34-38(6)27-28-49(55)46-30-45-42-23-17-19-26-50(42)56(33-37(4)5)51(45)31-44(41)46/h12,14-21,23-31,34-37H,8-11,13,22,32-33H2,1-7H3/q+2
InChIKeyHBXPZMBFHNEBNI-UHFFFAOYSA-N
MW750.09 g/mol
LogP13.03
Rot. Bonds11

About 14-[(6,7-diethyl-6-methyl-2-pentyl-3-phenylbenzo[a]quinolizin-5-ium-7-yl)methyl]-18-methyl-10-(2-methylpropyl)-10-aza-16-azoniapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1(13),2,4,6,8,11,14,16(21),17,19-decaene

14-[(6,7-diethyl-6-methyl-2-pentyl-3-phenylbenzo[a]quinolizin-5-ium-7-yl)methyl]-18-methyl-10-(2-methylpropyl)-10-aza-16-azoniapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1(13),2,4,6,8,11,14,16(21),17,19-decaene (PubChem CID 91399044) has the molecular formula C54H59N3+2 and a molecular weight of 750.09 g/mol. Its IUPAC name is 14-[(6,7-diethyl-6-methyl-2-pentyl-3-phenylbenzo[a]quinolizin-5-ium-7-yl)methyl]-18-methyl-10-(2-methylpropyl)-10-aza-16-azoniapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1(13),2,4,6,8,11,14,16(21),17,19-decaene.

Molecular Properties

Compound Name14-[(6,7-diethyl-6-methyl-2-pentyl-3-phenylbenzo[a]quinolizin-5-ium-7-yl)methyl]-18-methyl-10-(2-methylpropyl)-10-aza-16-azoniapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1(13),2,4,6,8,11,14,16(21),17,19-decaene
PubChem CID91399044
Molecular FormulaC54H59N3+2
Molecular Weight750.09 g/mol
Exact Mass749.47
IUPAC Name14-[(6,7-diethyl-6-methyl-2-pentyl-3-phenylbenzo[a]quinolizin-5-ium-7-yl)methyl]-18-methyl-10-(2-methylpropyl)-10-aza-16-azoniapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1(13),2,4,6,8,11,14,16(21),17,19-decaene
SMILESCCCCCc1cc2[n+](cc1-c1ccccc1)C(C)(CC)C(CC)(Cc1c[n+]3cc(C)ccc3c3cc4c5ccccc5n(CC(C)C)c4cc13)c1ccccc1-2
InChIInChI=1S/C54H59N3/c1-8-11-13-22-40-29-52-43-24-16-18-25-48(43)54(10-3,53(7,9-2)57(52)36-47(40)39-20-14-12-15-21-39)32-41-35-55-34-38(6)27-28-49(55)46-30-45-42-23-17-19-26-50(42)56(33-37(4)5)51(45)31-44(41)46/h12,14-21,23-31,34-37H,8-11,13,22,32-33H2,1-7H3/q+2
InChIKeyHBXPZMBFHNEBNI-UHFFFAOYSA-N
XLogP13.03
TPSA12.91 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500750.09
LogP ≤ 513.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_B(2)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 14-[(6,7-diethyl-6-methyl-2-pentyl-3-phenylbenzo[a]quinolizin-5-ium-7-yl)methyl]-18-methyl-10-(2-methylpropyl)-10-aza-16-azoniapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1(13),2,4,6,8,11,14,16(21),17,19-decaene with MolForge

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Related Compounds

10-butyl-3,6,7-triethyl-6-methyl-7-[(3-phenylbenzo[a]quinolizin-5-ium-7-yl)methyl]benzo[a]quinolizin-5-ium
CID 123820149
3-(2-butylphenyl)-7-[2-[2-(1,5-dimethylpyridin-1-ium-2-yl)phenyl]ethyl]-6,7-diethyl-2,6-dimethylbenzo[a]quinolizin-5-ium
CID 91322756
6,6,7-triethyl-2-hexyl-3-phenyl-7H-benzo[a]quinolizin-5-ium
CID 91593172
21-(7,7-diethyl-2-hexan-2-yl-3-phenyl-6H-benzo[a]quinolizin-5-ium-6-yl)-16-methyl-10-(2-methylpropyl)-10-aza-19-azoniapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,11,14(19),15,17-nonaene
CID 91209519
14-(6,6-diethyl-2-methyl-3-phenyl-7,8-dihydropyrido[2,1-a][2]benzazepin-5-ium-8-yl)-19-methyl-10-(2-methylpropyl)-10-aza-16-azoniapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1(13),2,4,6,8,11,16(21),17,19-nonaene
CID 91285447
(6R)-7-[2-[2-(1-ethenyl-4-phenylpyridin-1-ium-2-yl)phenyl]ethyl]-6,7-diethyl-2-heptan-2-yl-6-methylbenzo[a]quinolizin-5-ium
CID 174354456
7,7-diethyl-6-[2-[2-(3-methyldibenzofuran-2-yl)pyridin-1-ium-1-yl]ethyl]-2-pentyl-3-phenyl-6H-benzo[a]quinolizin-5-ium
CID 90919421
5,5,6-triethyl-6-methylisoquinolino[1,2-a]isoquinolin-7-ium
CID 123569955
1-[4-[3-(3,5-diphenylphenyl)-5-(4-methyl-2,5-dioctylphenyl)phenyl]-2,5-dioctylphenyl]-5-(4-methylphenyl)naphthalene
CID 123328178
gold;1-pentyl-2-phenylbenzene
CID 174945702
2,7-dimethyl-9-(2-methylpropyl)carbazole
CID 130182520
N-[4-[4-[4-[9-[4-(N-(4-tert-butylphenyl)anilino)phenyl]fluoren-9-yl]-N-[4-[9-[4-[N-(4-tert-butylphenyl)-4-[9-(2-ethylhexyl)carbazol-3-yl]anilino]phenyl]fluoren-9-yl]phenyl]anilino]phenyl]phenyl]-4-methyl-N-(4-methylphenyl)aniline
CID 59404159

Frequently Asked Questions

What is the IUPAC name of 14-[(6,7-diethyl-6-methyl-2-pentyl-3-phenylbenzo[a]quinolizin-5-ium-7-yl)methyl]-18-methyl-10-(2-methylpropyl)-10-aza-16-azoniapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1(13),2,4,6,8,11,14,16(21),17,19-decaene?
The IUPAC name of 14-[(6,7-diethyl-6-methyl-2-pentyl-3-phenylbenzo[a]quinolizin-5-ium-7-yl)methyl]-18-methyl-10-(2-methylpropyl)-10-aza-16-azoniapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1(13),2,4,6,8,11,14,16(21),17,19-decaene (CID 91399044) is 14-[(6,7-diethyl-6-methyl-2-pentyl-3-phenylbenzo[a]quinolizin-5-ium-7-yl)methyl]-18-methyl-10-(2-methylpropyl)-10-aza-16-azoniapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1(13),2,4,6,8,11,14,16(21),17,19-decaene.
What is the SMILES notation for 14-[(6,7-diethyl-6-methyl-2-pentyl-3-phenylbenzo[a]quinolizin-5-ium-7-yl)methyl]-18-methyl-10-(2-methylpropyl)-10-aza-16-azoniapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1(13),2,4,6,8,11,14,16(21),17,19-decaene?
The canonical SMILES for 14-[(6,7-diethyl-6-methyl-2-pentyl-3-phenylbenzo[a]quinolizin-5-ium-7-yl)methyl]-18-methyl-10-(2-methylpropyl)-10-aza-16-azoniapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1(13),2,4,6,8,11,14,16(21),17,19-decaene is CCCCCc1cc2[n+](cc1-c1ccccc1)C(C)(CC)C(CC)(Cc1c[n+]3cc(C)ccc3c3cc4c5ccccc5n(CC(C)C)c4cc13)c1ccccc1-2.
What is the InChIKey of 14-[(6,7-diethyl-6-methyl-2-pentyl-3-phenylbenzo[a]quinolizin-5-ium-7-yl)methyl]-18-methyl-10-(2-methylpropyl)-10-aza-16-azoniapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1(13),2,4,6,8,11,14,16(21),17,19-decaene?
The InChIKey is HBXPZMBFHNEBNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H59N3/c1-8-11-13-22-40-29-52-43-24-16-18-25-48(43)54(10-3,53(7,9-2)57(52)36-47(40)39-20-14-12-15-21-39)32-41-35-55-34-38(6)27-28-49(55)46-30-45-42-23-17-19-26-50(42)56(33-37(4)5)51(45)31-44(41)46/h12,14-21,23-31,34-37H,8-11,13,22,32-33H2,1-7H3/q+2.
What are the key properties of 14-[(6,7-diethyl-6-methyl-2-pentyl-3-phenylbenzo[a]quinolizin-5-ium-7-yl)methyl]-18-methyl-10-(2-methylpropyl)-10-aza-16-azoniapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1(13),2,4,6,8,11,14,16(21),17,19-decaene?
14-[(6,7-diethyl-6-methyl-2-pentyl-3-phenylbenzo[a]quinolizin-5-ium-7-yl)methyl]-18-methyl-10-(2-methylpropyl)-10-aza-16-azoniapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1(13),2,4,6,8,11,14,16(21),17,19-decaene has a molecular weight of 750.09 g/mol, XLogP of 13.03, 11 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 14-[(6,7-diethyl-6-methyl-2-pentyl-3-phenylbenzo[a]quinolizin-5-ium-7-yl)methyl]-18-methyl-10-(2-methylpropyl)-10-aza-16-azoniapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1(13),2,4,6,8,11,14,16(21),17,19-decaene is sourced from PubChem (CID 91399044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).