21-butyl-13,14-diethyl-14-methyl-13-[1-[2-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)pyridin-1-ium-1-yl]ethenyl]-15-azoniahexacyclo[18.2.2.02,19.04,17.06,15.07,12]tetracosa-2(19),3,5,7,9,11,15,17-octaene

C54H66N2+2 — CID 123499866

IUPAC21-butyl-13,14-diethyl-14-methyl-13-[1-[2-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)pyridin-1-ium-1-yl]ethenyl]-15-azoniahexacyclo[18.2.2.02,19.04,17.06,15.07,12]tetracosa-2(19),3,5,7,9,11,15,17-octaene
SMILESC=C([n+]1ccccc1-c1cc2c(cc1C)C(C)(C)CCC2(C)C)C1(CC)c2ccccc2-c2cc3cc4c(cc3c[n+]2C1(C)CC)C1CCC4CC1CCCC
InChIInChI=1S/C54H66N2/c1-11-14-19-37-29-38-23-24-41(37)45-31-40-34-56-50(32-39(40)30-44(38)45)42-20-15-16-21-46(42)54(13-3,53(56,10)12-2)36(5)55-27-18-17-22-49(55)43-33-48-47(28-35(43)4)51(6,7)25-26-52(48,8)9/h15-18,20-22,27-28,30-34,37-38,41H,5,11-14,19,23-26,29H2,1-4,6-10H3/q+2
InChIKeyKLYOIBYKZSTSDY-UHFFFAOYSA-N
MW743.14 g/mol
LogP13.53
Rot. Bonds8

About 21-butyl-13,14-diethyl-14-methyl-13-[1-[2-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)pyridin-1-ium-1-yl]ethenyl]-15-azoniahexacyclo[18.2.2.02,19.04,17.06,15.07,12]tetracosa-2(19),3,5,7,9,11,15,17-octaene

21-butyl-13,14-diethyl-14-methyl-13-[1-[2-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)pyridin-1-ium-1-yl]ethenyl]-15-azoniahexacyclo[18.2.2.02,19.04,17.06,15.07,12]tetracosa-2(19),3,5,7,9,11,15,17-octaene (PubChem CID 123499866) has the molecular formula C54H66N2+2 and a molecular weight of 743.14 g/mol. Its IUPAC name is 21-butyl-13,14-diethyl-14-methyl-13-[1-[2-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)pyridin-1-ium-1-yl]ethenyl]-15-azoniahexacyclo[18.2.2.02,19.04,17.06,15.07,12]tetracosa-2(19),3,5,7,9,11,15,17-octaene.

Molecular Properties

Compound Name21-butyl-13,14-diethyl-14-methyl-13-[1-[2-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)pyridin-1-ium-1-yl]ethenyl]-15-azoniahexacyclo[18.2.2.02,19.04,17.06,15.07,12]tetracosa-2(19),3,5,7,9,11,15,17-octaene
PubChem CID123499866
Molecular FormulaC54H66N2+2
Molecular Weight743.14 g/mol
Exact Mass742.52
IUPAC Name21-butyl-13,14-diethyl-14-methyl-13-[1-[2-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)pyridin-1-ium-1-yl]ethenyl]-15-azoniahexacyclo[18.2.2.02,19.04,17.06,15.07,12]tetracosa-2(19),3,5,7,9,11,15,17-octaene
SMILESC=C([n+]1ccccc1-c1cc2c(cc1C)C(C)(C)CCC2(C)C)C1(CC)c2ccccc2-c2cc3cc4c(cc3c[n+]2C1(C)CC)C1CCC4CC1CCCC
InChIInChI=1S/C54H66N2/c1-11-14-19-37-29-38-23-24-41(37)45-31-40-34-56-50(32-39(40)30-44(38)45)42-20-15-16-21-46(42)54(13-3,53(56,10)12-2)36(5)55-27-18-17-22-49(55)43-33-48-47(28-35(43)4)51(6,7)25-26-52(48,8)9/h15-18,20-22,27-28,30-34,37-38,41H,5,11-14,19,23-26,29H2,1-4,6-10H3/q+2
InChIKeyKLYOIBYKZSTSDY-UHFFFAOYSA-N
XLogP13.53
TPSA7.76 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500743.14
LogP ≤ 513.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 21-butyl-13,14-diethyl-14-methyl-13-[1-[2-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)pyridin-1-ium-1-yl]ethenyl]-15-azoniahexacyclo[18.2.2.02,19.04,17.06,15.07,12]tetracosa-2(19),3,5,7,9,11,15,17-octaene with MolForge

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Related Compounds

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2-butyl-6,7-diethyl-1,7-dimethyl-6-[3-[5-(2-methyl-4-phenylphenyl)-4-azoniatricyclo[6.2.1.02,7]undeca-2,4,6-trien-4-yl]propyl]benzo[a]quinolizin-5-ium
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9-butyl-6,7-diethyl-6-methyl-7-[2-[5,5,8,8-tetramethyl-3-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-6,7-dihydroisoquinolin-2-ium-2-yl]ethyl]benzo[a]quinolizin-5-ium
CID 123198924
18,19-diethyl-12,12,14,14,18,19-hexamethyl-20-azonianonacyclo[23.4.1.13,29.01,27.04,24.06,22.08,20.09,17.011,15]hentriaconta-4(24),5,7,9,11(15),16,20,22-octaene
CID 123596825
12,13-diethyl-12,13-dimethyl-14-azoniaheptacyclo[20.3.1.120,24.02,19.04,17.05,14.06,11]heptacosa-2(19),3,5(14),6,8,10,15,17-octaene
CID 123908540
11,12-diethyl-11,12-dimethyl-7-phenyl-13-azoniapentacyclo[14.2.1.02,15.04,13.05,10]nonadeca-2,4(13),5(10),6,8,14-hexaene
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7-bromo-11,12-diethyl-11,12-dimethyl-8-phenyl-13-azoniapentacyclo[14.2.2.02,15.04,13.05,10]icosa-2,4(13),5(10),6,8,14-hexaene
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6,7-diethyl-1-fluoro-6,7,9,9,12,12-hexamethyl-10,11-dihydronaphtho[2,3-a]quinolizin-5-ium
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9-butyl-15,16-diethyl-15,16-dimethyl-14-azoniahexacyclo[18.2.2.02,19.04,17.05,14.06,11]tetracosa-2(19),3,5(14),6(11),7,9,12,17-octaene
CID 123855583

Frequently Asked Questions

What is the IUPAC name of 21-butyl-13,14-diethyl-14-methyl-13-[1-[2-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)pyridin-1-ium-1-yl]ethenyl]-15-azoniahexacyclo[18.2.2.02,19.04,17.06,15.07,12]tetracosa-2(19),3,5,7,9,11,15,17-octaene?
The IUPAC name of 21-butyl-13,14-diethyl-14-methyl-13-[1-[2-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)pyridin-1-ium-1-yl]ethenyl]-15-azoniahexacyclo[18.2.2.02,19.04,17.06,15.07,12]tetracosa-2(19),3,5,7,9,11,15,17-octaene (CID 123499866) is 21-butyl-13,14-diethyl-14-methyl-13-[1-[2-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)pyridin-1-ium-1-yl]ethenyl]-15-azoniahexacyclo[18.2.2.02,19.04,17.06,15.07,12]tetracosa-2(19),3,5,7,9,11,15,17-octaene.
What is the SMILES notation for 21-butyl-13,14-diethyl-14-methyl-13-[1-[2-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)pyridin-1-ium-1-yl]ethenyl]-15-azoniahexacyclo[18.2.2.02,19.04,17.06,15.07,12]tetracosa-2(19),3,5,7,9,11,15,17-octaene?
The canonical SMILES for 21-butyl-13,14-diethyl-14-methyl-13-[1-[2-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)pyridin-1-ium-1-yl]ethenyl]-15-azoniahexacyclo[18.2.2.02,19.04,17.06,15.07,12]tetracosa-2(19),3,5,7,9,11,15,17-octaene is C=C([n+]1ccccc1-c1cc2c(cc1C)C(C)(C)CCC2(C)C)C1(CC)c2ccccc2-c2cc3cc4c(cc3c[n+]2C1(C)CC)C1CCC4CC1CCCC.
What is the InChIKey of 21-butyl-13,14-diethyl-14-methyl-13-[1-[2-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)pyridin-1-ium-1-yl]ethenyl]-15-azoniahexacyclo[18.2.2.02,19.04,17.06,15.07,12]tetracosa-2(19),3,5,7,9,11,15,17-octaene?
The InChIKey is KLYOIBYKZSTSDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H66N2/c1-11-14-19-37-29-38-23-24-41(37)45-31-40-34-56-50(32-39(40)30-44(38)45)42-20-15-16-21-46(42)54(13-3,53(56,10)12-2)36(5)55-27-18-17-22-49(55)43-33-48-47(28-35(43)4)51(6,7)25-26-52(48,8)9/h15-18,20-22,27-28,30-34,37-38,41H,5,11-14,19,23-26,29H2,1-4,6-10H3/q+2.
What are the key properties of 21-butyl-13,14-diethyl-14-methyl-13-[1-[2-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)pyridin-1-ium-1-yl]ethenyl]-15-azoniahexacyclo[18.2.2.02,19.04,17.06,15.07,12]tetracosa-2(19),3,5,7,9,11,15,17-octaene?
21-butyl-13,14-diethyl-14-methyl-13-[1-[2-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)pyridin-1-ium-1-yl]ethenyl]-15-azoniahexacyclo[18.2.2.02,19.04,17.06,15.07,12]tetracosa-2(19),3,5,7,9,11,15,17-octaene has a molecular weight of 743.14 g/mol, XLogP of 13.53, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 21-butyl-13,14-diethyl-14-methyl-13-[1-[2-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)pyridin-1-ium-1-yl]ethenyl]-15-azoniahexacyclo[18.2.2.02,19.04,17.06,15.07,12]tetracosa-2(19),3,5,7,9,11,15,17-octaene is sourced from PubChem (CID 123499866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).