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

C31H20NOS+ — CID 170655421

IUPAC3,31-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
SMILESCc1c2c(cc3ccc4ccccc4c13)Sc1cc3c4ccccc4oc3c3cc[n+](C)c-2c13
InChIInChI=1S/C31H20NOS/c1-17-27-19(12-11-18-7-3-4-8-20(18)27)15-25-28(17)30-29-22(13-14-32(30)2)31-23(16-26(29)34-25)21-9-5-6-10-24(21)33-31/h3-16H,1-2H3/q+1
InChIKeyQYRWQCISKWCTOO-UHFFFAOYSA-N
MW454.57 g/mol
LogP8.31
Rot. Bonds

About 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

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 (PubChem CID 170655421) has the molecular formula C31H20NOS+ and a molecular weight of 454.57 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3,31-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
PubChem CID170655421
Molecular FormulaC31H20NOS+
Molecular Weight454.57 g/mol
Exact Mass454.13
IUPAC Name3,31-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
SMILESCc1c2c(cc3ccc4ccccc4c13)Sc1cc3c4ccccc4oc3c3cc[n+](C)c-2c13
InChIInChI=1S/C31H20NOS/c1-17-27-19(12-11-18-7-3-4-8-20(18)27)15-25-28(17)30-29-22(13-14-32(30)2)31-23(16-26(29)34-25)21-9-5-6-10-24(21)33-31/h3-16H,1-2H3/q+1
InChIKeyQYRWQCISKWCTOO-UHFFFAOYSA-N
XLogP8.31
TPSA17.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.57
LogP ≤ 58.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

18-fluoro-3,24-dimethyl-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 168732348
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
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
3,24-dimethyl-18-(oxan-4-yl)-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 168733413
3,14,31-trimethyl-16,19-dioxa-31-azoniaoctacyclo[15.14.1.02,15.04,13.06,11.018,26.020,25.028,32]dotriaconta-1(31),2,4,6,8,10,12,14,17(32),18(26),20,22,24,27,29-pentadecaene
CID 170655138
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
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
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
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
3,10,24-trimethyl-19-(2-methylpropyl)-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 168732367
2-methyl-1-(9-methylnaphtho[2,1-b][1]benzofuran-8-yl)isoquinolin-2-ium
CID 140827868

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1c2c(cc3ccc4ccccc4c13)Sc1cc3c4ccccc4oc3c3cc[n+](C)c-2c13.
What is the InChIKey of 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?
The InChIKey is QYRWQCISKWCTOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H20NOS/c1-17-27-19(12-11-18-7-3-4-8-20(18)27)15-25-28(17)30-29-22(13-14-32(30)2)31-23(16-26(29)34-25)21-9-5-6-10-24(21)33-31/h3-16H,1-2H3/q+1.
What are the key properties of 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?
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 has a molecular weight of 454.57 g/mol, XLogP of 8.31, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 170655421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).