18-(furan-2-yl)-7,10-dimethyl-15-oxa-2-thia-10-azoniahexacyclo[11.10.1.03,8.09,24.014,22.016,21]tetracosa-1(24),3,5,7,9,11,13,16(21),17,19,22-undecaene

C27H18NO2S+ — CID 170655388

IUPAC18-(furan-2-yl)-7,10-dimethyl-15-oxa-2-thia-10-azoniahexacyclo[11.10.1.03,8.09,24.014,22.016,21]tetracosa-1(24),3,5,7,9,11,13,16(21),17,19,22-undecaene
SMILESCc1cccc2c1-c1c3c(cc4c5ccc(-c6ccco6)cc5oc4c3cc[n+]1C)S2
InChIInChI=1S/C27H18NO2S/c1-15-5-3-7-22-24(15)26-25-18(10-11-28(26)2)27-19(14-23(25)31-22)17-9-8-16(13-21(17)30-27)20-6-4-12-29-20/h3-14H,1-2H3/q+1
InChIKeyWBGLUBMNPLUTFA-UHFFFAOYSA-N
MW420.51 g/mol
LogP7.26
Rot. Bonds1

About 18-(furan-2-yl)-7,10-dimethyl-15-oxa-2-thia-10-azoniahexacyclo[11.10.1.03,8.09,24.014,22.016,21]tetracosa-1(24),3,5,7,9,11,13,16(21),17,19,22-undecaene

18-(furan-2-yl)-7,10-dimethyl-15-oxa-2-thia-10-azoniahexacyclo[11.10.1.03,8.09,24.014,22.016,21]tetracosa-1(24),3,5,7,9,11,13,16(21),17,19,22-undecaene (PubChem CID 170655388) has the molecular formula C27H18NO2S+ and a molecular weight of 420.51 g/mol. Its IUPAC name is 18-(furan-2-yl)-7,10-dimethyl-15-oxa-2-thia-10-azoniahexacyclo[11.10.1.03,8.09,24.014,22.016,21]tetracosa-1(24),3,5,7,9,11,13,16(21),17,19,22-undecaene.

Molecular Properties

Compound Name18-(furan-2-yl)-7,10-dimethyl-15-oxa-2-thia-10-azoniahexacyclo[11.10.1.03,8.09,24.014,22.016,21]tetracosa-1(24),3,5,7,9,11,13,16(21),17,19,22-undecaene
PubChem CID170655388
Molecular FormulaC27H18NO2S+
Molecular Weight420.51 g/mol
Exact Mass420.11
IUPAC Name18-(furan-2-yl)-7,10-dimethyl-15-oxa-2-thia-10-azoniahexacyclo[11.10.1.03,8.09,24.014,22.016,21]tetracosa-1(24),3,5,7,9,11,13,16(21),17,19,22-undecaene
SMILESCc1cccc2c1-c1c3c(cc4c5ccc(-c6ccco6)cc5oc4c3cc[n+]1C)S2
InChIInChI=1S/C27H18NO2S/c1-15-5-3-7-22-24(15)26-25-18(10-11-28(26)2)27-19(14-23(25)31-22)17-9-8-16(13-21(17)30-27)20-6-4-12-29-20/h3-14H,1-2H3/q+1
InChIKeyWBGLUBMNPLUTFA-UHFFFAOYSA-N
XLogP7.26
TPSA30.16 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.51
LogP ≤ 57.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 18-(furan-2-yl)-7,10-dimethyl-15-oxa-2-thia-10-azoniahexacyclo[11.10.1.03,8.09,24.014,22.016,21]tetracosa-1(24),3,5,7,9,11,13,16(21),17,19,22-undecaene with MolForge

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Related Compounds

7,10-dimethyl-15-oxa-2,19-dithia-10-azoniahexacyclo[11.9.1.03,8.09,23.014,21.016,20]tricosa-1(23),3,5,7,9,11,13,16(20),17,21-decaene
CID 170655147
3,31-dimethyl-26-oxa-16-thia-31-azoniaoctacyclo[15.14.1.02,15.04,13.05,10.019,27.020,25.028,32]dotriaconta-1(31),2(15),3,5,7,9,11,13,17(32),18,20,22,24,27,29-pentadecaene
CID 170655421
2-thianthren-2-ylfuran
CID 19906719
2,4,6,7,10-pentamethyl-15-oxa-2-aza-10-azoniahexacyclo[11.10.1.03,8.09,24.014,22.016,21]tetracosa-1(24),3,5,7,9,11,13,16,18,20,22-undecaene
CID 170655309
15,18,27-trimethyl-10-oxa-27-aza-15-azoniaheptacyclo[14.11.1.03,11.04,9.012,28.017,26.019,24]octacosa-1(28),2,4,6,8,11,13,15,17,19,21,23,25-tridecaene
CID 170655156
3,24-dimethyl-19-phenyl-12-thia-24-azoniahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2,4,6,8,10,13(25),14,16,18,20,22-dodecaene
CID 168732553
24-(2,2-dimethylpropyl)-15,18-dimethyl-10,20,26-trioxa-15-azoniaheptacyclo[14.10.1.03,11.04,9.012,27.017,25.019,23]heptacosa-1(27),2,4,6,8,11,13,15,17,19(23),21,24-dodecaene
CID 170655204
3,20-dimethyl-12-thia-20-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaene
CID 164722137
5-(furan-2-yl)-N,2-dimethylaniline
CID 68654005
2-methyl-1-(9-methylnaphtho[2,1-b][1]benzofuran-8-yl)isoquinolin-2-ium
CID 140827868
7-(furan-2-yl)-N-methylquinolin-4-amine
CID 70881123
13,20-bis(2,2-dimethylpropyl)-3,27-dimethyl-11-oxa-15-thia-27-azoniaheptacyclo[14.11.1.02,14.04,12.05,10.018,23.024,28]octacosa-1(27),2(14),3,5,7,9,12,16(28),17,19,21,23,25-tridecaene
CID 168732957

Frequently Asked Questions

What is the IUPAC name of 18-(furan-2-yl)-7,10-dimethyl-15-oxa-2-thia-10-azoniahexacyclo[11.10.1.03,8.09,24.014,22.016,21]tetracosa-1(24),3,5,7,9,11,13,16(21),17,19,22-undecaene?
The IUPAC name of 18-(furan-2-yl)-7,10-dimethyl-15-oxa-2-thia-10-azoniahexacyclo[11.10.1.03,8.09,24.014,22.016,21]tetracosa-1(24),3,5,7,9,11,13,16(21),17,19,22-undecaene (CID 170655388) is 18-(furan-2-yl)-7,10-dimethyl-15-oxa-2-thia-10-azoniahexacyclo[11.10.1.03,8.09,24.014,22.016,21]tetracosa-1(24),3,5,7,9,11,13,16(21),17,19,22-undecaene.
What is the SMILES notation for 18-(furan-2-yl)-7,10-dimethyl-15-oxa-2-thia-10-azoniahexacyclo[11.10.1.03,8.09,24.014,22.016,21]tetracosa-1(24),3,5,7,9,11,13,16(21),17,19,22-undecaene?
The canonical SMILES for 18-(furan-2-yl)-7,10-dimethyl-15-oxa-2-thia-10-azoniahexacyclo[11.10.1.03,8.09,24.014,22.016,21]tetracosa-1(24),3,5,7,9,11,13,16(21),17,19,22-undecaene is Cc1cccc2c1-c1c3c(cc4c5ccc(-c6ccco6)cc5oc4c3cc[n+]1C)S2.
What is the InChIKey of 18-(furan-2-yl)-7,10-dimethyl-15-oxa-2-thia-10-azoniahexacyclo[11.10.1.03,8.09,24.014,22.016,21]tetracosa-1(24),3,5,7,9,11,13,16(21),17,19,22-undecaene?
The InChIKey is WBGLUBMNPLUTFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H18NO2S/c1-15-5-3-7-22-24(15)26-25-18(10-11-28(26)2)27-19(14-23(25)31-22)17-9-8-16(13-21(17)30-27)20-6-4-12-29-20/h3-14H,1-2H3/q+1.
What are the key properties of 18-(furan-2-yl)-7,10-dimethyl-15-oxa-2-thia-10-azoniahexacyclo[11.10.1.03,8.09,24.014,22.016,21]tetracosa-1(24),3,5,7,9,11,13,16(21),17,19,22-undecaene?
18-(furan-2-yl)-7,10-dimethyl-15-oxa-2-thia-10-azoniahexacyclo[11.10.1.03,8.09,24.014,22.016,21]tetracosa-1(24),3,5,7,9,11,13,16(21),17,19,22-undecaene has a molecular weight of 420.51 g/mol, XLogP of 7.26, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 18-(furan-2-yl)-7,10-dimethyl-15-oxa-2-thia-10-azoniahexacyclo[11.10.1.03,8.09,24.014,22.016,21]tetracosa-1(24),3,5,7,9,11,13,16(21),17,19,22-undecaene is sourced from PubChem (CID 170655388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).