12-heptyl-11,13,31,40-tetraoxa-18,26,49-triazaheptacyclo[39.2.2.27,10.12,6.120,24.014,19.025,30]nonatetraconta-1(43),2(49),3,5,7(48),8,10(47),14(19),15,17,20,22,24(46),25(30),26,28,41,44-octadecaene

C49H53N3O4 — CID 58621484

IUPAC12-heptyl-11,13,31,40-tetraoxa-18,26,49-triazaheptacyclo[39.2.2.27,10.12,6.120,24.014,19.025,30]nonatetraconta-1(43),2(49),3,5,7(48),8,10(47),14(19),15,17,20,22,24(46),25(30),26,28,41,44-octadecaene
SMILESCCCCCCCC1Oc2ccc(cc2)-c2cccc(n2)-c2ccc(cc2)OCCCCCCCCOc2cccnc2-c2cccc(c2)-c2ncccc2O1
InChIInChI=1S/C49H53N3O4/c1-2-3-4-7-10-23-47-55-42-30-26-38(27-31-42)44-20-14-19-43(52-44)37-24-28-41(29-25-37)53-34-11-8-5-6-9-12-35-54-45-21-15-32-50-48(45)39-17-13-18-40(36-39)49-46(56-47)22-16-33-51-49/h13-22,24-33,36,47H,2-12,23,34-35H2,1H3
InChIKeyXBGKEATUOVFPIM-UHFFFAOYSA-N
MW747.98 g/mol
LogP12.80
Rot. Bonds6

About 12-heptyl-11,13,31,40-tetraoxa-18,26,49-triazaheptacyclo[39.2.2.27,10.12,6.120,24.014,19.025,30]nonatetraconta-1(43),2(49),3,5,7(48),8,10(47),14(19),15,17,20,22,24(46),25(30),26,28,41,44-octadecaene

12-heptyl-11,13,31,40-tetraoxa-18,26,49-triazaheptacyclo[39.2.2.27,10.12,6.120,24.014,19.025,30]nonatetraconta-1(43),2(49),3,5,7(48),8,10(47),14(19),15,17,20,22,24(46),25(30),26,28,41,44-octadecaene (PubChem CID 58621484) has the molecular formula C49H53N3O4 and a molecular weight of 747.98 g/mol. Its IUPAC name is 12-heptyl-11,13,31,40-tetraoxa-18,26,49-triazaheptacyclo[39.2.2.27,10.12,6.120,24.014,19.025,30]nonatetraconta-1(43),2(49),3,5,7(48),8,10(47),14(19),15,17,20,22,24(46),25(30),26,28,41,44-octadecaene.

Molecular Properties

Compound Name12-heptyl-11,13,31,40-tetraoxa-18,26,49-triazaheptacyclo[39.2.2.27,10.12,6.120,24.014,19.025,30]nonatetraconta-1(43),2(49),3,5,7(48),8,10(47),14(19),15,17,20,22,24(46),25(30),26,28,41,44-octadecaene
PubChem CID58621484
Molecular FormulaC49H53N3O4
Molecular Weight747.98 g/mol
Exact Mass747.40
IUPAC Name12-heptyl-11,13,31,40-tetraoxa-18,26,49-triazaheptacyclo[39.2.2.27,10.12,6.120,24.014,19.025,30]nonatetraconta-1(43),2(49),3,5,7(48),8,10(47),14(19),15,17,20,22,24(46),25(30),26,28,41,44-octadecaene
SMILESCCCCCCCC1Oc2ccc(cc2)-c2cccc(n2)-c2ccc(cc2)OCCCCCCCCOc2cccnc2-c2cccc(c2)-c2ncccc2O1
InChIInChI=1S/C49H53N3O4/c1-2-3-4-7-10-23-47-55-42-30-26-38(27-31-42)44-20-14-19-43(52-44)37-24-28-41(29-25-37)53-34-11-8-5-6-9-12-35-54-45-21-15-32-50-48(45)39-17-13-18-40(36-39)49-46(56-47)22-16-33-51-49/h13-22,24-33,36,47H,2-12,23,34-35H2,1H3
InChIKeyXBGKEATUOVFPIM-UHFFFAOYSA-N
XLogP12.80
TPSA75.59 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500747.98
LogP ≤ 512.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 12-heptyl-11,13,31,40-tetraoxa-18,26,49-triazaheptacyclo[39.2.2.27,10.12,6.120,24.014,19.025,30]nonatetraconta-1(43),2(49),3,5,7(48),8,10(47),14(19),15,17,20,22,24(46),25(30),26,28,41,44-octadecaene with MolForge

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Related Compounds

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CID 134817809
2-(5-Methoxy-3-pyridinyl)-6-(4-phenoxyphenyl)pyrazine
CID 45488870
2-(4-Methoxyphenyl)-6-methyl-3-[(4-methyl-2-pyridinyl)methoxy]pyridine
CID 145981987
3-(2-Phenylethoxy)-2-pyridin-3-ylpyridine
CID 118735184
3-(2-Phenylethoxy)-2-pyridin-4-ylpyridine
CID 118735185
2-(4-Methoxyphenyl)-6-methyl-3-(pyridin-2-ylmethoxy)pyridine
CID 145979139
6-Methyl-2-phenyl-3-(pyridin-2-ylmethoxy)pyridine
CID 145993911
5-[(2-Methylphenyl)methoxy]-2-pyridin-2-ylpyridine
CID 56672027
2-(4-Propoxyphenyl)-4-(pyridin-2-ylmethoxy)quinoline
CID 71734111
2-(4-Methoxyphenyl)-6-methyl-3-[(5-methyl-2-pyridinyl)methoxy]pyridine
CID 145980932
2-(4-Methoxyphenyl)-6-methyl-3-[(3-methyl-2-pyridinyl)methoxy]pyridine
CID 145989694
1-[6-[4-[(6-Methyl-3-pyridinyl)oxy]phenyl]-2-pyridinyl]ethane-1,2-diol
CID 56943312

Frequently Asked Questions

What is the IUPAC name of 12-heptyl-11,13,31,40-tetraoxa-18,26,49-triazaheptacyclo[39.2.2.27,10.12,6.120,24.014,19.025,30]nonatetraconta-1(43),2(49),3,5,7(48),8,10(47),14(19),15,17,20,22,24(46),25(30),26,28,41,44-octadecaene?
The IUPAC name of 12-heptyl-11,13,31,40-tetraoxa-18,26,49-triazaheptacyclo[39.2.2.27,10.12,6.120,24.014,19.025,30]nonatetraconta-1(43),2(49),3,5,7(48),8,10(47),14(19),15,17,20,22,24(46),25(30),26,28,41,44-octadecaene (CID 58621484) is 12-heptyl-11,13,31,40-tetraoxa-18,26,49-triazaheptacyclo[39.2.2.27,10.12,6.120,24.014,19.025,30]nonatetraconta-1(43),2(49),3,5,7(48),8,10(47),14(19),15,17,20,22,24(46),25(30),26,28,41,44-octadecaene.
What is the SMILES notation for 12-heptyl-11,13,31,40-tetraoxa-18,26,49-triazaheptacyclo[39.2.2.27,10.12,6.120,24.014,19.025,30]nonatetraconta-1(43),2(49),3,5,7(48),8,10(47),14(19),15,17,20,22,24(46),25(30),26,28,41,44-octadecaene?
The canonical SMILES for 12-heptyl-11,13,31,40-tetraoxa-18,26,49-triazaheptacyclo[39.2.2.27,10.12,6.120,24.014,19.025,30]nonatetraconta-1(43),2(49),3,5,7(48),8,10(47),14(19),15,17,20,22,24(46),25(30),26,28,41,44-octadecaene is CCCCCCCC1Oc2ccc(cc2)-c2cccc(n2)-c2ccc(cc2)OCCCCCCCCOc2cccnc2-c2cccc(c2)-c2ncccc2O1.
What is the InChIKey of 12-heptyl-11,13,31,40-tetraoxa-18,26,49-triazaheptacyclo[39.2.2.27,10.12,6.120,24.014,19.025,30]nonatetraconta-1(43),2(49),3,5,7(48),8,10(47),14(19),15,17,20,22,24(46),25(30),26,28,41,44-octadecaene?
The InChIKey is XBGKEATUOVFPIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H53N3O4/c1-2-3-4-7-10-23-47-55-42-30-26-38(27-31-42)44-20-14-19-43(52-44)37-24-28-41(29-25-37)53-34-11-8-5-6-9-12-35-54-45-21-15-32-50-48(45)39-17-13-18-40(36-39)49-46(56-47)22-16-33-51-49/h13-22,24-33,36,47H,2-12,23,34-35H2,1H3.
What are the key properties of 12-heptyl-11,13,31,40-tetraoxa-18,26,49-triazaheptacyclo[39.2.2.27,10.12,6.120,24.014,19.025,30]nonatetraconta-1(43),2(49),3,5,7(48),8,10(47),14(19),15,17,20,22,24(46),25(30),26,28,41,44-octadecaene?
12-heptyl-11,13,31,40-tetraoxa-18,26,49-triazaheptacyclo[39.2.2.27,10.12,6.120,24.014,19.025,30]nonatetraconta-1(43),2(49),3,5,7(48),8,10(47),14(19),15,17,20,22,24(46),25(30),26,28,41,44-octadecaene has a molecular weight of 747.98 g/mol, XLogP of 12.80, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 12-heptyl-11,13,31,40-tetraoxa-18,26,49-triazaheptacyclo[39.2.2.27,10.12,6.120,24.014,19.025,30]nonatetraconta-1(43),2(49),3,5,7(48),8,10(47),14(19),15,17,20,22,24(46),25(30),26,28,41,44-octadecaene is sourced from PubChem (CID 58621484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).