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

C55H49N3O+2 — CID 123448598

IUPAC6'-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
SMILESCCCCc1ccc2cc3c(cc2c1)-c1ccc2ccccc2[n+]1C1(CC)CC2(c4cccc5c(-c6c(C)cccc6C)c[n+]6c7ccccc7c(=O)n2c6c45)C31CC
InChIInChI=1S/C55H49N3O/c1-6-9-18-36-25-26-38-31-45-42(30-39(38)29-36)48-28-27-37-19-10-12-23-46(37)57(48)53(7-2)33-55(54(45,53)8-3)44-22-15-21-40-43(49-34(4)16-14-17-35(49)5)32-56-47-24-13-11-20-41(47)52(59)58(55)51(56)50(40)44/h10-17,19-32H,6-9,18,33H2,1-5H3/q+2
InChIKeyFJKPNLYKSFIEDR-UHFFFAOYSA-N
MW768.02 g/mol
LogP11.71
Rot. Bonds6

About 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

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 (PubChem CID 123448598) has the molecular formula C55H49N3O+2 and a molecular weight of 768.02 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6'-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
PubChem CID123448598
Molecular FormulaC55H49N3O+2
Molecular Weight768.02 g/mol
Exact Mass767.39
IUPAC Name6'-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
SMILESCCCCc1ccc2cc3c(cc2c1)-c1ccc2ccccc2[n+]1C1(CC)CC2(c4cccc5c(-c6c(C)cccc6C)c[n+]6c7ccccc7c(=O)n2c6c45)C31CC
InChIInChI=1S/C55H49N3O/c1-6-9-18-36-25-26-38-31-45-42(30-39(38)29-36)48-28-27-37-19-10-12-23-46(37)57(48)53(7-2)33-55(54(45,53)8-3)44-22-15-21-40-43(49-34(4)16-14-17-35(49)5)32-56-47-24-13-11-20-41(47)52(59)58(55)51(56)50(40)44/h10-17,19-32H,6-9,18,33H2,1-5H3/q+2
InChIKeyFJKPNLYKSFIEDR-UHFFFAOYSA-N
XLogP11.71
TPSA29.98 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500768.02
LogP ≤ 511.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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2-butyltetracene
CID 177478805
6,16-bis[2-(4-butylphenyl)ethyl]pentacyclo[10.8.0.02,11.04,9.014,19]icosa-1(12),2(11),3,5,7,9,13,15,17,19-decaene
CID 168727375
2-octylanthracene
CID 23131226
5-butyl-1-methyl-2-naphthalen-1-ylpyridin-1-ium
CID 10408854
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
6-butylpentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3(8),4,6,11,14,16,18,20-decaene
CID 158149604
1-methyl-7-propylanthracene
CID 174764021
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
9-(2,6-dimethylphenyl)-4-(2,2-dimethylpropyl)-12,15-diethyl-8-aza-11-azoniahexacyclo[9.8.2.02,7.08,21.012,15.016,20]henicosa-1(20),2(7),3,5,9,11(21),16,18-octaene
CID 123982925
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
CID 58986761
CID 58986761

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCc1ccc2cc3c(cc2c1)-c1ccc2ccccc2[n+]1C1(CC)CC2(c4cccc5c(-c6c(C)cccc6C)c[n+]6c7ccccc7c(=O)n2c6c45)C31CC.
What is the InChIKey of 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?
The InChIKey is FJKPNLYKSFIEDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H49N3O/c1-6-9-18-36-25-26-38-31-45-42(30-39(38)29-36)48-28-27-37-19-10-12-23-46(37)57(48)53(7-2)33-55(54(45,53)8-3)44-22-15-21-40-43(49-34(4)16-14-17-35(49)5)32-56-47-24-13-11-20-41(47)52(59)58(55)51(56)50(40)44/h10-17,19-32H,6-9,18,33H2,1-5H3/q+2.
What are the key properties of 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?
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 has a molecular weight of 768.02 g/mol, XLogP of 11.71, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 123448598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).