18-[2-[6,7-diethyl-7-methyl-9-(2-methylheptan-2-yl)isoquinolino[2,1-a]quinolin-5-ium-6-yl]ethyl]-6-methyl-4-aza-1-azoniapentacyclo[13.2.1.04,17.05,10.011,16]octadeca-1(17),2,5,7,9,11(16),12,14-octaene

C49H55N3+2 — CID 123749723

IUPAC18-[2-[6,7-diethyl-7-methyl-9-(2-methylheptan-2-yl)isoquinolino[2,1-a]quinolin-5-ium-6-yl]ethyl]-6-methyl-4-aza-1-azoniapentacyclo[13.2.1.04,17.05,10.011,16]octadeca-1(17),2,5,7,9,11(16),12,14-octaene
SMILESCCCCCC(C)(C)c1ccc2c(c1)C(C)(CC)C(CC)(CCC1c3cccc4c5cccc(C)c5n5cc[n+]1c5c34)[n+]1c-2ccc2ccccc21
InChIInChI=1S/C49H55N3/c1-8-11-14-28-47(5,6)35-24-25-38-40(32-35)48(7,9-2)49(10-3,52-41-22-13-12-18-34(41)23-26-43(38)52)29-27-42-39-21-16-19-36-37-20-15-17-33(4)45(37)51-31-30-50(42)46(51)44(36)39/h12-13,15-26,30-32,42H,8-11,14,27-29H2,1-7H3/q+2
InChIKeyFBKJWBODHWHUCJ-UHFFFAOYSA-N
MW686.00 g/mol
LogP11.98
Rot. Bonds10

About 18-[2-[6,7-diethyl-7-methyl-9-(2-methylheptan-2-yl)isoquinolino[2,1-a]quinolin-5-ium-6-yl]ethyl]-6-methyl-4-aza-1-azoniapentacyclo[13.2.1.04,17.05,10.011,16]octadeca-1(17),2,5,7,9,11(16),12,14-octaene

18-[2-[6,7-diethyl-7-methyl-9-(2-methylheptan-2-yl)isoquinolino[2,1-a]quinolin-5-ium-6-yl]ethyl]-6-methyl-4-aza-1-azoniapentacyclo[13.2.1.04,17.05,10.011,16]octadeca-1(17),2,5,7,9,11(16),12,14-octaene (PubChem CID 123749723) has the molecular formula C49H55N3+2 and a molecular weight of 686.00 g/mol. Its IUPAC name is 18-[2-[6,7-diethyl-7-methyl-9-(2-methylheptan-2-yl)isoquinolino[2,1-a]quinolin-5-ium-6-yl]ethyl]-6-methyl-4-aza-1-azoniapentacyclo[13.2.1.04,17.05,10.011,16]octadeca-1(17),2,5,7,9,11(16),12,14-octaene.

Molecular Properties

Compound Name18-[2-[6,7-diethyl-7-methyl-9-(2-methylheptan-2-yl)isoquinolino[2,1-a]quinolin-5-ium-6-yl]ethyl]-6-methyl-4-aza-1-azoniapentacyclo[13.2.1.04,17.05,10.011,16]octadeca-1(17),2,5,7,9,11(16),12,14-octaene
PubChem CID123749723
Molecular FormulaC49H55N3+2
Molecular Weight686.00 g/mol
Exact Mass685.44
IUPAC Name18-[2-[6,7-diethyl-7-methyl-9-(2-methylheptan-2-yl)isoquinolino[2,1-a]quinolin-5-ium-6-yl]ethyl]-6-methyl-4-aza-1-azoniapentacyclo[13.2.1.04,17.05,10.011,16]octadeca-1(17),2,5,7,9,11(16),12,14-octaene
SMILESCCCCCC(C)(C)c1ccc2c(c1)C(C)(CC)C(CC)(CCC1c3cccc4c5cccc(C)c5n5cc[n+]1c5c34)[n+]1c-2ccc2ccccc21
InChIInChI=1S/C49H55N3/c1-8-11-14-28-47(5,6)35-24-25-38-40(32-35)48(7,9-2)49(10-3,52-41-22-13-12-18-34(41)23-26-43(38)52)29-27-42-39-21-16-19-36-37-20-15-17-33(4)45(37)51-31-30-50(42)46(51)44(36)39/h12-13,15-26,30-32,42H,8-11,14,27-29H2,1-7H3/q+2
InChIKeyFBKJWBODHWHUCJ-UHFFFAOYSA-N
XLogP11.98
TPSA12.17 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500686.00
LogP ≤ 511.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'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 18-[2-[6,7-diethyl-7-methyl-9-(2-methylheptan-2-yl)isoquinolino[2,1-a]quinolin-5-ium-6-yl]ethyl]-6-methyl-4-aza-1-azoniapentacyclo[13.2.1.04,17.05,10.011,16]octadeca-1(17),2,5,7,9,11(16),12,14-octaene with MolForge

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Related Compounds

12,13,13-triethyl-12,21-dimethyl-14-azoniapentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(14),2(11),3,5,7,9,15,17,19,21-decaene
CID 123979938
5-(2-methyloctan-2-yl)-2-naphthalen-1-ylphenol
CID 70513024
9-(2,6-dimethylphenyl)-12,12,13-triethyl-4,13-dimethyl-8-aza-11-azoniapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(18),2(7),3,5,9,11(19),14,16-octaene
CID 123726906
12,12-diethyl-5,5,6,7,7,9-hexamethyl-11-methylidene-6-pentyl-13-azoniapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,14,16,18,20-octaene
CID 123604445
14-[2-(4-tert-butyl-7,8-diethyl-7-methyl-5,6-diaza-9-azoniatricyclo[7.4.0.02,6]trideca-1(13),2,4,9,11-pentaen-8-yl)ethyl]-9-thia-15-azoniahexacyclo[11.11.0.02,10.03,8.015,24.016,21]tetracosa-1(13),2(10),3,5,7,11,15(24),16,18,20,22-undecaene
CID 123845116
6'-butyl-11-(2,6-dimethylphenyl)-12',15'-diethylspiro[1-aza-9-azoniapentacyclo[14.2.1.03,8.09,18.012,17]nonadeca-3,5,7,9(18),10,12(17),13,15-octaene-19,13'-16-azoniahexacyclo[14.8.0.02,11.04,9.012,15.017,22]tetracosa-1(16),2(11),3,5,7,9,17,19,21,23-decaene]-2-one
CID 123448598
11-[3-[3-[3,5-bis(4-tert-butylphenyl)phenyl]-5-(4-tert-butylphenyl)phenyl]phenyl]-8-(3-butyl-6,7-diethyl-6H-benzo[a]quinolizin-5-ium-7-yl)-8H-isoindolo[1,2-a]isoquinolin-7-ium
CID 123960873
6-[2-[9-(1-benzothiophen-3-yl)-6H-pyrido[2,1-a]isoindol-5-ium-6-yl]ethyl]-10-butyl-6,7-diethyl-7-methylbenzo[a]quinolizin-5-ium
CID 123372235
9-tert-butyl-17,17-diethyl-16-methyl-8-aza-1-azoniapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-1(18),2,4,6,9,11(19),12,14-octaene
CID 123263742
9-tert-butyl-16,17-diethyl-16,17-dimethyl-8-aza-1-azoniapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-1(18),2,4,6,9,11(19),12,14-octaene
CID 123968217
5-butyl-16,17-diethyl-16,17-dimethyl-8-aza-1-azoniapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-1(18),2(7),3,5,9,11(19),12,14-octaene
CID 123229248
heptane;phenanthrene
CID 157482146

Frequently Asked Questions

What is the IUPAC name of 18-[2-[6,7-diethyl-7-methyl-9-(2-methylheptan-2-yl)isoquinolino[2,1-a]quinolin-5-ium-6-yl]ethyl]-6-methyl-4-aza-1-azoniapentacyclo[13.2.1.04,17.05,10.011,16]octadeca-1(17),2,5,7,9,11(16),12,14-octaene?
The IUPAC name of 18-[2-[6,7-diethyl-7-methyl-9-(2-methylheptan-2-yl)isoquinolino[2,1-a]quinolin-5-ium-6-yl]ethyl]-6-methyl-4-aza-1-azoniapentacyclo[13.2.1.04,17.05,10.011,16]octadeca-1(17),2,5,7,9,11(16),12,14-octaene (CID 123749723) is 18-[2-[6,7-diethyl-7-methyl-9-(2-methylheptan-2-yl)isoquinolino[2,1-a]quinolin-5-ium-6-yl]ethyl]-6-methyl-4-aza-1-azoniapentacyclo[13.2.1.04,17.05,10.011,16]octadeca-1(17),2,5,7,9,11(16),12,14-octaene.
What is the SMILES notation for 18-[2-[6,7-diethyl-7-methyl-9-(2-methylheptan-2-yl)isoquinolino[2,1-a]quinolin-5-ium-6-yl]ethyl]-6-methyl-4-aza-1-azoniapentacyclo[13.2.1.04,17.05,10.011,16]octadeca-1(17),2,5,7,9,11(16),12,14-octaene?
The canonical SMILES for 18-[2-[6,7-diethyl-7-methyl-9-(2-methylheptan-2-yl)isoquinolino[2,1-a]quinolin-5-ium-6-yl]ethyl]-6-methyl-4-aza-1-azoniapentacyclo[13.2.1.04,17.05,10.011,16]octadeca-1(17),2,5,7,9,11(16),12,14-octaene is CCCCCC(C)(C)c1ccc2c(c1)C(C)(CC)C(CC)(CCC1c3cccc4c5cccc(C)c5n5cc[n+]1c5c34)[n+]1c-2ccc2ccccc21.
What is the InChIKey of 18-[2-[6,7-diethyl-7-methyl-9-(2-methylheptan-2-yl)isoquinolino[2,1-a]quinolin-5-ium-6-yl]ethyl]-6-methyl-4-aza-1-azoniapentacyclo[13.2.1.04,17.05,10.011,16]octadeca-1(17),2,5,7,9,11(16),12,14-octaene?
The InChIKey is FBKJWBODHWHUCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H55N3/c1-8-11-14-28-47(5,6)35-24-25-38-40(32-35)48(7,9-2)49(10-3,52-41-22-13-12-18-34(41)23-26-43(38)52)29-27-42-39-21-16-19-36-37-20-15-17-33(4)45(37)51-31-30-50(42)46(51)44(36)39/h12-13,15-26,30-32,42H,8-11,14,27-29H2,1-7H3/q+2.
What are the key properties of 18-[2-[6,7-diethyl-7-methyl-9-(2-methylheptan-2-yl)isoquinolino[2,1-a]quinolin-5-ium-6-yl]ethyl]-6-methyl-4-aza-1-azoniapentacyclo[13.2.1.04,17.05,10.011,16]octadeca-1(17),2,5,7,9,11(16),12,14-octaene?
18-[2-[6,7-diethyl-7-methyl-9-(2-methylheptan-2-yl)isoquinolino[2,1-a]quinolin-5-ium-6-yl]ethyl]-6-methyl-4-aza-1-azoniapentacyclo[13.2.1.04,17.05,10.011,16]octadeca-1(17),2,5,7,9,11(16),12,14-octaene has a molecular weight of 686.00 g/mol, XLogP of 11.98, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 18-[2-[6,7-diethyl-7-methyl-9-(2-methylheptan-2-yl)isoquinolino[2,1-a]quinolin-5-ium-6-yl]ethyl]-6-methyl-4-aza-1-azoniapentacyclo[13.2.1.04,17.05,10.011,16]octadeca-1(17),2,5,7,9,11(16),12,14-octaene is sourced from PubChem (CID 123749723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).