10-(2,5-dihydroxy-3,4-dimethylphenyl)decyl 2-[(6Z)-2,7-dimethyl-3-propyl-6-propylidenexanthen-9-yl]benzoate;7-(4,5-dimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)heptyl 2-(16,17-dimethoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaen-21-yl)acetate;methane

C84H100NO13+ — CID 161477125

IUPAC10-(2,5-dihydroxy-3,4-dimethylphenyl)decyl 2-[(6Z)-2,7-dimethyl-3-propyl-6-propylidenexanthen-9-yl]benzoate;7-(4,5-dimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)heptyl 2-(16,17-dimethoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaen-21-yl)acetate;methane
SMILESC.CC/C=c1/cc2c(cc1C)=C(c1ccccc1C(=O)OCCCCCCCCCCc1cc(O)c(C)c(C)c1O)c1cc(C)c(CCC)cc1O2.COc1ccc2c(CC(=O)OCCCCCCCC3=CC(=O)C(C)=C(C)C3=O)c3[n+](cc2c1OC)CCc1cc2c(cc1-3)OCO2
InChIInChI=1S/C46H56O5.C37H40NO8.CH4/c1-7-19-34-28-42-39(25-30(34)3)44(40-26-31(4)35(20-8-2)29-43(40)51-42)37-22-16-17-23-38(37)46(49)50-24-18-14-12-10-9-11-13-15-21-36-27-41(47)32(5)33(6)45(36)48;1-22-23(2)36(41)25(16-30(22)39)10-8-6-5-7-9-15-44-34(40)19-28-26-11-12-31(42-3)37(43-4)29(26)20-38-14-13-24-17-32-33(46-21-45-32)18-27(24)35(28)38;/h16-17,19,22-23,25-29,47-48H,7-15,18,20-21,24H2,1-6H3;11-12,16-18,20H,5-10,13-15,19,21H2,1-4H3;1H4/q;+1;/b34-19-;;
InChIKeyWDWBQFJTBNMRJZ-LEOZZNEGSA-N
MW1331.72 g/mol
LogP16.92
Rot. Bonds28

About 10-(2,5-dihydroxy-3,4-dimethylphenyl)decyl 2-[(6Z)-2,7-dimethyl-3-propyl-6-propylidenexanthen-9-yl]benzoate;7-(4,5-dimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)heptyl 2-(16,17-dimethoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaen-21-yl)acetate;methane

10-(2,5-dihydroxy-3,4-dimethylphenyl)decyl 2-[(6Z)-2,7-dimethyl-3-propyl-6-propylidenexanthen-9-yl]benzoate;7-(4,5-dimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)heptyl 2-(16,17-dimethoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaen-21-yl)acetate;methane (PubChem CID 161477125) has the molecular formula C84H100NO13+ and a molecular weight of 1331.72 g/mol. Its IUPAC name is 10-(2,5-dihydroxy-3,4-dimethylphenyl)decyl 2-[(6Z)-2,7-dimethyl-3-propyl-6-propylidenexanthen-9-yl]benzoate;7-(4,5-dimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)heptyl 2-(16,17-dimethoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaen-21-yl)acetate;methane.

Molecular Properties

Compound Name10-(2,5-dihydroxy-3,4-dimethylphenyl)decyl 2-[(6Z)-2,7-dimethyl-3-propyl-6-propylidenexanthen-9-yl]benzoate;7-(4,5-dimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)heptyl 2-(16,17-dimethoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaen-21-yl)acetate;methane
PubChem CID161477125
Molecular FormulaC84H100NO13+
Molecular Weight1331.72 g/mol
Exact Mass1330.72
IUPAC Name10-(2,5-dihydroxy-3,4-dimethylphenyl)decyl 2-[(6Z)-2,7-dimethyl-3-propyl-6-propylidenexanthen-9-yl]benzoate;7-(4,5-dimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)heptyl 2-(16,17-dimethoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaen-21-yl)acetate;methane
SMILESC.CC/C=c1/cc2c(cc1C)=C(c1ccccc1C(=O)OCCCCCCCCCCc1cc(O)c(C)c(C)c1O)c1cc(C)c(CCC)cc1O2.COc1ccc2c(CC(=O)OCCCCCCCC3=CC(=O)C(C)=C(C)C3=O)c3[n+](cc2c1OC)CCc1cc2c(cc1-3)OCO2
InChIInChI=1S/C46H56O5.C37H40NO8.CH4/c1-7-19-34-28-42-39(25-30(34)3)44(40-26-31(4)35(20-8-2)29-43(40)51-42)37-22-16-17-23-38(37)46(49)50-24-18-14-12-10-9-11-13-15-21-36-27-41(47)32(5)33(6)45(36)48;1-22-23(2)36(41)25(16-30(22)39)10-8-6-5-7-9-15-44-34(40)19-28-26-11-12-31(42-3)37(43-4)29(26)20-38-14-13-24-17-32-33(46-21-45-32)18-27(24)35(28)38;/h16-17,19,22-23,25-29,47-48H,7-15,18,20-21,24H2,1-6H3;11-12,16-18,20H,5-10,13-15,19,21H2,1-4H3;1H4/q;+1;/b34-19-;;
InChIKeyWDWBQFJTBNMRJZ-LEOZZNEGSA-N
XLogP16.92
TPSA177.23 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds28
Heavy Atoms98
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001331.72
LogP ≤ 516.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 10-(2,5-dihydroxy-3,4-dimethylphenyl)decyl 2-[(6Z)-2,7-dimethyl-3-propyl-6-propylidenexanthen-9-yl]benzoate;7-(4,5-dimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)heptyl 2-(16,17-dimethoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaen-21-yl)acetate;methane with MolForge

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Related Compounds

methyl 2-(16,17-dimethoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaen-21-yl)acetate
CID 10206519
(17-methoxy-21-nonyl-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaen-16-yl) octanoate chloride
CID 71529289
ethyl 4-[2-(16,17-dimethoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaen-21-yl)ethyl]benzoate
CID 50898818
17-methoxy-21-nonyl-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaen-16-ol chloride
CID 71529188
16-ethoxy-21-ethyl-17-methoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaene
CID 10429737
21-[3-(4-chloronaphthalen-1-yl)propyl]-16,17-dimethoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaene iodide
CID 50899213
4-[2-[8-(16,17-dimethoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaen-21-yl)octoxy]-5-prop-2-enylphenyl]-2-prop-2-enylphenol iodide
CID 162653477
21-[3-(1H-indol-2-yl)propyl]-16,17-dimethoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaene
CID 66842462
ethyl 2-[(6Z)-3-(ethylamino)-2,7-dimethyl-6-propylidenexanthen-9-yl]benzoate
CID 91558755
16,17-dimethoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaen-21-ol chloride
CID 24827073
16,17-dimethoxy-21-(pyridin-2-ylmethyl)-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaene bromide
CID 122506803
18-methoxy-22-nonyl-5,8-dioxa-14-azoniapentacyclo[12.8.0.02,11.04,9.016,21]docosa-1(14),2,4(9),10,15,17,19,21-octaen-17-ol chloride
CID 71529337

Frequently Asked Questions

What is the IUPAC name of 10-(2,5-dihydroxy-3,4-dimethylphenyl)decyl 2-[(6Z)-2,7-dimethyl-3-propyl-6-propylidenexanthen-9-yl]benzoate;7-(4,5-dimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)heptyl 2-(16,17-dimethoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaen-21-yl)acetate;methane?
The IUPAC name of 10-(2,5-dihydroxy-3,4-dimethylphenyl)decyl 2-[(6Z)-2,7-dimethyl-3-propyl-6-propylidenexanthen-9-yl]benzoate;7-(4,5-dimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)heptyl 2-(16,17-dimethoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaen-21-yl)acetate;methane (CID 161477125) is 10-(2,5-dihydroxy-3,4-dimethylphenyl)decyl 2-[(6Z)-2,7-dimethyl-3-propyl-6-propylidenexanthen-9-yl]benzoate;7-(4,5-dimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)heptyl 2-(16,17-dimethoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaen-21-yl)acetate;methane.
What is the SMILES notation for 10-(2,5-dihydroxy-3,4-dimethylphenyl)decyl 2-[(6Z)-2,7-dimethyl-3-propyl-6-propylidenexanthen-9-yl]benzoate;7-(4,5-dimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)heptyl 2-(16,17-dimethoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaen-21-yl)acetate;methane?
The canonical SMILES for 10-(2,5-dihydroxy-3,4-dimethylphenyl)decyl 2-[(6Z)-2,7-dimethyl-3-propyl-6-propylidenexanthen-9-yl]benzoate;7-(4,5-dimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)heptyl 2-(16,17-dimethoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaen-21-yl)acetate;methane is C.CC/C=c1/cc2c(cc1C)=C(c1ccccc1C(=O)OCCCCCCCCCCc1cc(O)c(C)c(C)c1O)c1cc(C)c(CCC)cc1O2.COc1ccc2c(CC(=O)OCCCCCCCC3=CC(=O)C(C)=C(C)C3=O)c3[n+](cc2c1OC)CCc1cc2c(cc1-3)OCO2.
What is the InChIKey of 10-(2,5-dihydroxy-3,4-dimethylphenyl)decyl 2-[(6Z)-2,7-dimethyl-3-propyl-6-propylidenexanthen-9-yl]benzoate;7-(4,5-dimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)heptyl 2-(16,17-dimethoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaen-21-yl)acetate;methane?
The InChIKey is WDWBQFJTBNMRJZ-LEOZZNEGSA-N. The full InChI is InChI=1S/C46H56O5.C37H40NO8.CH4/c1-7-19-34-28-42-39(25-30(34)3)44(40-26-31(4)35(20-8-2)29-43(40)51-42)37-22-16-17-23-38(37)46(49)50-24-18-14-12-10-9-11-13-15-21-36-27-41(47)32(5)33(6)45(36)48;1-22-23(2)36(41)25(16-30(22)39)10-8-6-5-7-9-15-44-34(40)19-28-26-11-12-31(42-3)37(43-4)29(26)20-38-14-13-24-17-32-33(46-21-45-32)18-27(24)35(28)38;/h16-17,19,22-23,25-29,47-48H,7-15,18,20-21,24H2,1-6H3;11-12,16-18,20H,5-10,13-15,19,21H2,1-4H3;1H4/q;+1;/b34-19-;;.
What are the key properties of 10-(2,5-dihydroxy-3,4-dimethylphenyl)decyl 2-[(6Z)-2,7-dimethyl-3-propyl-6-propylidenexanthen-9-yl]benzoate;7-(4,5-dimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)heptyl 2-(16,17-dimethoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaen-21-yl)acetate;methane?
10-(2,5-dihydroxy-3,4-dimethylphenyl)decyl 2-[(6Z)-2,7-dimethyl-3-propyl-6-propylidenexanthen-9-yl]benzoate;7-(4,5-dimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)heptyl 2-(16,17-dimethoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaen-21-yl)acetate;methane has a molecular weight of 1331.72 g/mol, XLogP of 16.92, 28 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(2,5-dihydroxy-3,4-dimethylphenyl)decyl 2-[(6Z)-2,7-dimethyl-3-propyl-6-propylidenexanthen-9-yl]benzoate;7-(4,5-dimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)heptyl 2-(16,17-dimethoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaen-21-yl)acetate;methane is sourced from PubChem (CID 161477125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).