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

C53H59N3+2 — CID 91209519

IUPAC21-(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
SMILESCCCCC(C)c1cc2[n+](cc1-c1ccccc1)C(C1C[n+]3ccc(C)cc3-c3cc4c(cc31)c1ccccc1n4CC(C)C)C(CC)(CC)c1ccccc1-2
InChIInChI=1S/C53H59N3/c1-8-11-19-37(7)41-30-50-40-23-15-17-24-47(40)53(9-2,10-3)52(56(50)34-45(41)38-20-13-12-14-21-38)46-33-54-27-26-36(6)28-49(54)44-31-51-43(29-42(44)46)39-22-16-18-25-48(39)55(51)32-35(4)5/h12-18,20-31,34-35,37,46,52H,8-11,19,32-33H2,1-7H3/q+2
InChIKeyVBRPIZGQZPHELZ-UHFFFAOYSA-N
MW738.08 g/mol
LogP13.04
Rot. Bonds10

About 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

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 (PubChem CID 91209519) has the molecular formula C53H59N3+2 and a molecular weight of 738.08 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name21-(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
PubChem CID91209519
Molecular FormulaC53H59N3+2
Molecular Weight738.08 g/mol
Exact Mass737.47
IUPAC Name21-(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
SMILESCCCCC(C)c1cc2[n+](cc1-c1ccccc1)C(C1C[n+]3ccc(C)cc3-c3cc4c(cc31)c1ccccc1n4CC(C)C)C(CC)(CC)c1ccccc1-2
InChIInChI=1S/C53H59N3/c1-8-11-19-37(7)41-30-50-40-23-15-17-24-47(40)53(9-2,10-3)52(56(50)34-45(41)38-20-13-12-14-21-38)46-33-54-27-26-36(6)28-49(54)44-31-51-43(29-42(44)46)39-22-16-18-25-48(39)55(51)32-35(4)5/h12-18,20-31,34-35,37,46,52H,8-11,19,32-33H2,1-7H3/q+2
InChIKeyVBRPIZGQZPHELZ-UHFFFAOYSA-N
XLogP13.04
TPSA12.69 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500738.08
LogP ≤ 513.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

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
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
15,15-diethyl-16-methyl-6-(2-methylheptyl)-20-(2-methylpropyl)-25-phenyl-3,17-diazoniahexacyclo[14.12.0.03,8.09,14.017,22.023,28]octacosa-3(8),4,6,9,11,13,17(22),18,20,23(28),24,26-dodecaene
CID 123738720
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
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
2,7-dimethyl-9-(2-methylpropyl)carbazole
CID 130182520
tris(9-(3-carbazol-9-yl-5-methylphenyl)carbazole);4-[9-(2-ethylhexyl)-6-(9-phenylfluoren-9-yl)carbazol-3-yl]-N,N-bis[4-[9-(2-ethylhexyl)-6-(9-phenylfluoren-9-yl)carbazol-3-yl]phenyl]aniline
CID 160900828
9-(2-decyltetradecyl)carbazole
CID 86094421
3,6-bis(9-butylcarbazol-3-yl)-9-(2-ethylhexyl)carbazole
CID 102226013
1-carbazol-9-ylpropan-2-amine
CID 21430322
7-butyl-6,7-diethyl-9-fluoro-3-methyl-10-phenyl-6H-benzo[a]quinolizin-5-ium
CID 123801194
2-butan-2-yl-7,7-diethyl-6-methylidenebenzo[a]quinolizin-5-ium
CID 123670434

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCC(C)c1cc2[n+](cc1-c1ccccc1)C(C1C[n+]3ccc(C)cc3-c3cc4c(cc31)c1ccccc1n4CC(C)C)C(CC)(CC)c1ccccc1-2.
What is the InChIKey of 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?
The InChIKey is VBRPIZGQZPHELZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H59N3/c1-8-11-19-37(7)41-30-50-40-23-15-17-24-47(40)53(9-2,10-3)52(56(50)34-45(41)38-20-13-12-14-21-38)46-33-54-27-26-36(6)28-49(54)44-31-51-43(29-42(44)46)39-22-16-18-25-48(39)55(51)32-35(4)5/h12-18,20-31,34-35,37,46,52H,8-11,19,32-33H2,1-7H3/q+2.
What are the key properties of 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?
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 has a molecular weight of 738.08 g/mol, XLogP of 13.04, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 91209519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).