9-(2-methylphenyl)-11-(4-methylphenyl)-6-(1-methylpyridin-1-ium-2-yl)-4-propyl-15-oxa-8,18-diazoniapentacyclo[16.8.0.02,7.08,13.021,26]hexacosa-1(18),2,4,6,8,10,12,19,21,23,25-undecaen-14-one

C46H42N3O2+3 — CID 91803882

IUPAC9-(2-methylphenyl)-11-(4-methylphenyl)-6-(1-methylpyridin-1-ium-2-yl)-4-propyl-15-oxa-8,18-diazoniapentacyclo[16.8.0.02,7.08,13.021,26]hexacosa-1(18),2,4,6,8,10,12,19,21,23,25-undecaen-14-one
SMILESCCCc1cc(-c2cccc[n+]2C)c2c(c1)-c1c3ccccc3cc[n+]1CCOC(=O)c1cc(-c3ccc(C)cc3)cc(-c3ccccc3C)[n+]1-2
InChIInChI=1S/C46H42N3O2/c1-5-12-33-27-39(41-17-10-11-23-47(41)4)45-40(28-33)44-38-16-9-7-14-35(38)22-24-48(44)25-26-51-46(50)43-30-36(34-20-18-31(2)19-21-34)29-42(49(43)45)37-15-8-6-13-32(37)3/h6-11,13-24,27-30H,5,12,25-26H2,1-4H3/q+3
InChIKeyOLPBLKLLQDTQQR-UHFFFAOYSA-N
MW668.86 g/mol
LogP8.64
Rot. Bonds5

About 9-(2-methylphenyl)-11-(4-methylphenyl)-6-(1-methylpyridin-1-ium-2-yl)-4-propyl-15-oxa-8,18-diazoniapentacyclo[16.8.0.02,7.08,13.021,26]hexacosa-1(18),2,4,6,8,10,12,19,21,23,25-undecaen-14-one

9-(2-methylphenyl)-11-(4-methylphenyl)-6-(1-methylpyridin-1-ium-2-yl)-4-propyl-15-oxa-8,18-diazoniapentacyclo[16.8.0.02,7.08,13.021,26]hexacosa-1(18),2,4,6,8,10,12,19,21,23,25-undecaen-14-one (PubChem CID 91803882) has the molecular formula C46H42N3O2+3 and a molecular weight of 668.86 g/mol. Its IUPAC name is 9-(2-methylphenyl)-11-(4-methylphenyl)-6-(1-methylpyridin-1-ium-2-yl)-4-propyl-15-oxa-8,18-diazoniapentacyclo[16.8.0.02,7.08,13.021,26]hexacosa-1(18),2,4,6,8,10,12,19,21,23,25-undecaen-14-one.

Molecular Properties

Compound Name9-(2-methylphenyl)-11-(4-methylphenyl)-6-(1-methylpyridin-1-ium-2-yl)-4-propyl-15-oxa-8,18-diazoniapentacyclo[16.8.0.02,7.08,13.021,26]hexacosa-1(18),2,4,6,8,10,12,19,21,23,25-undecaen-14-one
PubChem CID91803882
Molecular FormulaC46H42N3O2+3
Molecular Weight668.86 g/mol
Exact Mass668.33
IUPAC Name9-(2-methylphenyl)-11-(4-methylphenyl)-6-(1-methylpyridin-1-ium-2-yl)-4-propyl-15-oxa-8,18-diazoniapentacyclo[16.8.0.02,7.08,13.021,26]hexacosa-1(18),2,4,6,8,10,12,19,21,23,25-undecaen-14-one
SMILESCCCc1cc(-c2cccc[n+]2C)c2c(c1)-c1c3ccccc3cc[n+]1CCOC(=O)c1cc(-c3ccc(C)cc3)cc(-c3ccccc3C)[n+]1-2
InChIInChI=1S/C46H42N3O2/c1-5-12-33-27-39(41-17-10-11-23-47(41)4)45-40(28-33)44-38-16-9-7-14-35(38)22-24-48(44)25-26-51-46(50)43-30-36(34-20-18-31(2)19-21-34)29-42(49(43)45)37-15-8-6-13-32(37)3/h6-11,13-24,27-30H,5,12,25-26H2,1-4H3/q+3
InChIKeyOLPBLKLLQDTQQR-UHFFFAOYSA-N
XLogP8.64
TPSA37.94 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.86
LogP ≤ 58.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 9-(2-methylphenyl)-11-(4-methylphenyl)-6-(1-methylpyridin-1-ium-2-yl)-4-propyl-15-oxa-8,18-diazoniapentacyclo[16.8.0.02,7.08,13.021,26]hexacosa-1(18),2,4,6,8,10,12,19,21,23,25-undecaen-14-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 9-(2-methylphenyl)-11-(4-methylphenyl)-6-(1-methylpyridin-1-ium-2-yl)-4-propyl-15-oxa-8,18-diazoniapentacyclo[16.8.0.02,7.08,13.021,26]hexacosa-1(18),2,4,6,8,10,12,19,21,23,25-undecaen-14-one?
The IUPAC name of 9-(2-methylphenyl)-11-(4-methylphenyl)-6-(1-methylpyridin-1-ium-2-yl)-4-propyl-15-oxa-8,18-diazoniapentacyclo[16.8.0.02,7.08,13.021,26]hexacosa-1(18),2,4,6,8,10,12,19,21,23,25-undecaen-14-one (CID 91803882) is 9-(2-methylphenyl)-11-(4-methylphenyl)-6-(1-methylpyridin-1-ium-2-yl)-4-propyl-15-oxa-8,18-diazoniapentacyclo[16.8.0.02,7.08,13.021,26]hexacosa-1(18),2,4,6,8,10,12,19,21,23,25-undecaen-14-one.
What is the SMILES notation for 9-(2-methylphenyl)-11-(4-methylphenyl)-6-(1-methylpyridin-1-ium-2-yl)-4-propyl-15-oxa-8,18-diazoniapentacyclo[16.8.0.02,7.08,13.021,26]hexacosa-1(18),2,4,6,8,10,12,19,21,23,25-undecaen-14-one?
The canonical SMILES for 9-(2-methylphenyl)-11-(4-methylphenyl)-6-(1-methylpyridin-1-ium-2-yl)-4-propyl-15-oxa-8,18-diazoniapentacyclo[16.8.0.02,7.08,13.021,26]hexacosa-1(18),2,4,6,8,10,12,19,21,23,25-undecaen-14-one is CCCc1cc(-c2cccc[n+]2C)c2c(c1)-c1c3ccccc3cc[n+]1CCOC(=O)c1cc(-c3ccc(C)cc3)cc(-c3ccccc3C)[n+]1-2.
What is the InChIKey of 9-(2-methylphenyl)-11-(4-methylphenyl)-6-(1-methylpyridin-1-ium-2-yl)-4-propyl-15-oxa-8,18-diazoniapentacyclo[16.8.0.02,7.08,13.021,26]hexacosa-1(18),2,4,6,8,10,12,19,21,23,25-undecaen-14-one?
The InChIKey is OLPBLKLLQDTQQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H42N3O2/c1-5-12-33-27-39(41-17-10-11-23-47(41)4)45-40(28-33)44-38-16-9-7-14-35(38)22-24-48(44)25-26-51-46(50)43-30-36(34-20-18-31(2)19-21-34)29-42(49(43)45)37-15-8-6-13-32(37)3/h6-11,13-24,27-30H,5,12,25-26H2,1-4H3/q+3.
What are the key properties of 9-(2-methylphenyl)-11-(4-methylphenyl)-6-(1-methylpyridin-1-ium-2-yl)-4-propyl-15-oxa-8,18-diazoniapentacyclo[16.8.0.02,7.08,13.021,26]hexacosa-1(18),2,4,6,8,10,12,19,21,23,25-undecaen-14-one?
9-(2-methylphenyl)-11-(4-methylphenyl)-6-(1-methylpyridin-1-ium-2-yl)-4-propyl-15-oxa-8,18-diazoniapentacyclo[16.8.0.02,7.08,13.021,26]hexacosa-1(18),2,4,6,8,10,12,19,21,23,25-undecaen-14-one has a molecular weight of 668.86 g/mol, XLogP of 8.64, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(2-methylphenyl)-11-(4-methylphenyl)-6-(1-methylpyridin-1-ium-2-yl)-4-propyl-15-oxa-8,18-diazoniapentacyclo[16.8.0.02,7.08,13.021,26]hexacosa-1(18),2,4,6,8,10,12,19,21,23,25-undecaen-14-one is sourced from PubChem (CID 91803882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).