CID 159531954

C148H158N7O7+7 — CID 159531954

IUPAC—
SMILESCc1ccc2c(c1-c1cccc[n+]1C)OC(C)(C)C21CC1.Cc1ccc2c(c1-c1cccc[n+]1C)OC1(CC1)C21CC1.Cc1ccc2c(c1-c1cccc[n+]1C)OC1(CCCC1)C21CC1.Cc1ccc2c(c1-c1cccc[n+]1C)OC1(CCCCC1)C21CC1.Cc1ccc2c(c1-c1cccc[n+]1C)OC1(Cc3ccccc3C1)C21CC1.Cc1ccc2c(c1-c1cccc[n+]1C)OCC21CC1.[2H]C1([2H])c2ccccc2C([2H])([2H])C12Oc1c(ccc(C)c1-c1cccc[n+]1C)C21CC1
InChIInChI=1S/2C25H24NO.C22H26NO.C21H24NO.C19H20NO.C19H22NO.C17H18NO/c2*1-17-10-11-20-23(22(17)21-9-5-6-14-26(21)2)27-25(24(20)12-13-24)15-18-7-3-4-8-19(18)16-25;1-16-9-10-17-20(19(16)18-8-4-7-15-23(18)2)24-22(21(17)13-14-21)11-5-3-6-12-22;1-15-8-9-16-19(18(15)17-7-3-6-14-22(17)2)23-21(10-4-5-11-21)20(16)12-13-20;1-13-6-7-14-17(16(13)15-5-3-4-12-20(15)2)21-19(10-11-19)18(14)8-9-18;1-13-8-9-14-17(21-18(2,3)19(14)10-11-19)16(13)15-7-5-6-12-20(15)4;1-12-6-7-13-16(19-11-17(13)8-9-17)15(12)14-5-3-4-10-18(14)2/h2*3-11,14H,12-13,15-16H2,1-2H3;4,7-10,15H,3,5-6,11-14H2,1-2H3;3,6-9,14H,4-5,10-13H2,1-2H3;3-7,12H,8-11H2,1-2H3;5-9,12H,10-11H2,1-4H3;3-7,10H,8-9,11H2,1-2H3/q7*+1/i15D2,16D2;;;;;;
InChIKeyMISSTZQYAZFTRR-LVOVGFJMSA-N
MW2150.96 g/mol
LogP27.78
Rot. Bonds7

About CID 159531954

CID 159531954 (PubChem CID 159531954) has the molecular formula C148H158N7O7+7 and a molecular weight of 2150.96 g/mol.

Molecular Properties

Compound NameCID 159531954
PubChem CID159531954
Molecular FormulaC148H158N7O7+7
Molecular Weight2150.96 g/mol
Exact Mass2149.24
IUPAC Name—
SMILESCc1ccc2c(c1-c1cccc[n+]1C)OC(C)(C)C21CC1.Cc1ccc2c(c1-c1cccc[n+]1C)OC1(CC1)C21CC1.Cc1ccc2c(c1-c1cccc[n+]1C)OC1(CCCC1)C21CC1.Cc1ccc2c(c1-c1cccc[n+]1C)OC1(CCCCC1)C21CC1.Cc1ccc2c(c1-c1cccc[n+]1C)OC1(Cc3ccccc3C1)C21CC1.Cc1ccc2c(c1-c1cccc[n+]1C)OCC21CC1.[2H]C1([2H])c2ccccc2C([2H])([2H])C12Oc1c(ccc(C)c1-c1cccc[n+]1C)C21CC1
InChIInChI=1S/2C25H24NO.C22H26NO.C21H24NO.C19H20NO.C19H22NO.C17H18NO/c2*1-17-10-11-20-23(22(17)21-9-5-6-14-26(21)2)27-25(24(20)12-13-24)15-18-7-3-4-8-19(18)16-25;1-16-9-10-17-20(19(16)18-8-4-7-15-23(18)2)24-22(21(17)13-14-21)11-5-3-6-12-22;1-15-8-9-16-19(18(15)17-7-3-6-14-22(17)2)23-21(10-4-5-11-21)20(16)12-13-20;1-13-6-7-14-17(16(13)15-5-3-4-12-20(15)2)21-19(10-11-19)18(14)8-9-18;1-13-8-9-14-17(21-18(2,3)19(14)10-11-19)16(13)15-7-5-6-12-20(15)4;1-12-6-7-13-16(19-11-17(13)8-9-17)15(12)14-5-3-4-10-18(14)2/h2*3-11,14H,12-13,15-16H2,1-2H3;4,7-10,15H,3,5-6,11-14H2,1-2H3;3,6-9,14H,4-5,10-13H2,1-2H3;3-7,12H,8-11H2,1-2H3;5-9,12H,10-11H2,1-4H3;3-7,10H,8-9,11H2,1-2H3/q7*+1/i15D2,16D2;;;;;;
InChIKeyMISSTZQYAZFTRR-LVOVGFJMSA-N
XLogP27.78
TPSA91.77 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms162
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002150.96
LogP ≤ 527.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

CID 140899476
CID 140899476
1-methyl-2-(3,3,6-trimethylspiro[1-benzofuran-2,1'-cyclohexane]-7-yl)pyridin-1-ium
CID 140899520
1-methyl-2-(7-methylspiro[2,3-dihydrochromene-4,1'-cyclohexane]-8-yl)pyridin-1-ium
CID 140899479
1-methyl-2-(7-methylspiro[2,3-dihydrochromene-4,1'-cyclopropane]-8-yl)pyridin-1-ium
CID 140899490
2-methyl-3-(2,2,6-trimethylspiro[1-benzofuran-3,1'-cyclopentane]-7-yl)isoquinolin-2-ium
CID 140899524
1-methyl-2-(2,2,6-trimethylspiro[1-benzofuran-3,1'-cyclohexane]-7-yl)quinolin-1-ium
CID 140899468
1-methyl-2-(6-methyl-2,3-dihydro-1-benzofuran-7-yl)pyridin-1-ium
CID 140899480
1-methyl-2-(3,9,9-trimethylxanthen-4-yl)pyridin-1-ium
CID 140839454
1,4-dimethyl-2-(6-methylspiro[3H-1-benzofuran-2,1'-cyclohexane]-7-yl)-5-(trideuteriomethyl)pyridin-1-ium
CID 158807229
1-methyl-2-(1,1,3,3,5-pentamethyl-2H-inden-4-yl)pyridin-1-ium
CID 177075093
2-[7-fluoro-3-methyl-6-(1,1,3,3-tetradeuterio-2,2-dimethylinden-5-yl)dibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 166051886
1-methyl-4-(4-methylphenyl)-2-(2,2,3,3,6-pentamethyl-1-benzofuran-7-yl)pyridin-1-ium
CID 158045021

Frequently Asked Questions

What is the IUPAC name of CID 159531954?
The IUPAC name of CID 159531954 (CID 159531954) is not available.
What is the SMILES notation for CID 159531954?
The canonical SMILES for CID 159531954 is Cc1ccc2c(c1-c1cccc[n+]1C)OC(C)(C)C21CC1.Cc1ccc2c(c1-c1cccc[n+]1C)OC1(CC1)C21CC1.Cc1ccc2c(c1-c1cccc[n+]1C)OC1(CCCC1)C21CC1.Cc1ccc2c(c1-c1cccc[n+]1C)OC1(CCCCC1)C21CC1.Cc1ccc2c(c1-c1cccc[n+]1C)OC1(Cc3ccccc3C1)C21CC1.Cc1ccc2c(c1-c1cccc[n+]1C)OCC21CC1.[2H]C1([2H])c2ccccc2C([2H])([2H])C12Oc1c(ccc(C)c1-c1cccc[n+]1C)C21CC1.
What is the InChIKey of CID 159531954?
The InChIKey is MISSTZQYAZFTRR-LVOVGFJMSA-N. The full InChI is InChI=1S/2C25H24NO.C22H26NO.C21H24NO.C19H20NO.C19H22NO.C17H18NO/c2*1-17-10-11-20-23(22(17)21-9-5-6-14-26(21)2)27-25(24(20)12-13-24)15-18-7-3-4-8-19(18)16-25;1-16-9-10-17-20(19(16)18-8-4-7-15-23(18)2)24-22(21(17)13-14-21)11-5-3-6-12-22;1-15-8-9-16-19(18(15)17-7-3-6-14-22(17)2)23-21(10-4-5-11-21)20(16)12-13-20;1-13-6-7-14-17(16(13)15-5-3-4-12-20(15)2)21-19(10-11-19)18(14)8-9-18;1-13-8-9-14-17(21-18(2,3)19(14)10-11-19)16(13)15-7-5-6-12-20(15)4;1-12-6-7-13-16(19-11-17(13)8-9-17)15(12)14-5-3-4-10-18(14)2/h2*3-11,14H,12-13,15-16H2,1-2H3;4,7-10,15H,3,5-6,11-14H2,1-2H3;3,6-9,14H,4-5,10-13H2,1-2H3;3-7,12H,8-11H2,1-2H3;5-9,12H,10-11H2,1-4H3;3-7,10H,8-9,11H2,1-2H3/q7*+1/i15D2,16D2;;;;;;.
What are the key properties of CID 159531954?
CID 159531954 has a molecular weight of 2150.96 g/mol, XLogP of 27.78, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159531954 is sourced from PubChem (CID 159531954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).