14-(2-bicyclo[2.2.1]heptanyl)-3,9,19-trimethyl-11-oxa-7-thia-19-azoniapentacyclo[10.7.1.02,10.04,8.016,20]icosa-1(19),2(10),3,5,8,12(20),13,15,17-nonaene

C27H26NOS+ — CID 164722948

IUPAC14-(2-bicyclo[2.2.1]heptanyl)-3,9,19-trimethyl-11-oxa-7-thia-19-azoniapentacyclo[10.7.1.02,10.04,8.016,20]icosa-1(19),2(10),3,5,8,12(20),13,15,17-nonaene
SMILESCc1c2c(c(C)c3sccc13)Oc1cc(C3CC4CCC3C4)cc3cc[n+](C)c-2c13
InChIInChI=1S/C27H26NOS/c1-14-20-7-9-30-27(20)15(2)26-23(14)25-24-18(6-8-28(25)3)12-19(13-22(24)29-26)21-11-16-4-5-17(21)10-16/h6-9,12-13,16-17,21H,4-5,10-11H2,1-3H3/q+1
InChIKeySPEZGGUWEPSWSO-UHFFFAOYSA-N
MW412.58 g/mol
LogP7.17
Rot. Bonds1

About 14-(2-bicyclo[2.2.1]heptanyl)-3,9,19-trimethyl-11-oxa-7-thia-19-azoniapentacyclo[10.7.1.02,10.04,8.016,20]icosa-1(19),2(10),3,5,8,12(20),13,15,17-nonaene

14-(2-bicyclo[2.2.1]heptanyl)-3,9,19-trimethyl-11-oxa-7-thia-19-azoniapentacyclo[10.7.1.02,10.04,8.016,20]icosa-1(19),2(10),3,5,8,12(20),13,15,17-nonaene (PubChem CID 164722948) has the molecular formula C27H26NOS+ and a molecular weight of 412.58 g/mol. Its IUPAC name is 14-(2-bicyclo[2.2.1]heptanyl)-3,9,19-trimethyl-11-oxa-7-thia-19-azoniapentacyclo[10.7.1.02,10.04,8.016,20]icosa-1(19),2(10),3,5,8,12(20),13,15,17-nonaene.

Molecular Properties

Compound Name14-(2-bicyclo[2.2.1]heptanyl)-3,9,19-trimethyl-11-oxa-7-thia-19-azoniapentacyclo[10.7.1.02,10.04,8.016,20]icosa-1(19),2(10),3,5,8,12(20),13,15,17-nonaene
PubChem CID164722948
Molecular FormulaC27H26NOS+
Molecular Weight412.58 g/mol
Exact Mass412.17
IUPAC Name14-(2-bicyclo[2.2.1]heptanyl)-3,9,19-trimethyl-11-oxa-7-thia-19-azoniapentacyclo[10.7.1.02,10.04,8.016,20]icosa-1(19),2(10),3,5,8,12(20),13,15,17-nonaene
SMILESCc1c2c(c(C)c3sccc13)Oc1cc(C3CC4CCC3C4)cc3cc[n+](C)c-2c13
InChIInChI=1S/C27H26NOS/c1-14-20-7-9-30-27(20)15(2)26-23(14)25-24-18(6-8-28(25)3)12-19(13-22(24)29-26)21-11-16-4-5-17(21)10-16/h6-9,12-13,16-17,21H,4-5,10-11H2,1-3H3/q+1
InChIKeySPEZGGUWEPSWSO-UHFFFAOYSA-N
XLogP7.17
TPSA13.11 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.58
LogP ≤ 57.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 14-(2-bicyclo[2.2.1]heptanyl)-3,9,19-trimethyl-11-oxa-7-thia-19-azoniapentacyclo[10.7.1.02,10.04,8.016,20]icosa-1(19),2(10),3,5,8,12(20),13,15,17-nonaene with MolForge

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Related Compounds

14-cyclohexyl-3,9,19-trimethyl-11-oxa-7-thia-19-azoniapentacyclo[10.7.1.02,10.04,8.016,20]icosa-1(19),2(10),3,5,8,12(20),13,15,17-nonaene
CID 164722917
14-(4,4-dimethylcyclohexyl)-3,9,19-trimethyl-11-oxa-7-thia-19-azoniapentacyclo[10.7.1.02,10.04,8.016,20]icosa-1(19),2(10),3,5,8,12(20),13,15,17-nonaene
CID 164722339
15-(4,4-diethylcyclohexyl)-3,10,20-trimethyl-12-oxa-20-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13(21),14,16,18-decaene
CID 164722626
15-(2-bicyclo[2.2.1]heptanyl)-10-tert-butyl-3,20-dimethyl-12-oxa-18-aza-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 164722468
14-cyclopentyl-3,19-dimethyl-11-oxa-7-thia-19-azoniapentacyclo[10.7.1.02,10.04,8.016,20]icosa-1(19),2,4(8),5,9,12(20),13,15,17-nonaene
CID 164722883
15-cyclopentyl-3,7,10,20-tetramethyl-12-oxa-20-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2(11),3,5,7,9,13(21),14,16,18-decaene
CID 164723407
15,18,24-trimethyl-26-oxa-3,22-dithia-15-azoniaheptacyclo[14.10.1.02,10.04,9.012,27.017,25.019,23]heptacosa-1(27),2(10),4,6,8,11,13,15,17(25),18,20,23-dodecaene
CID 170655393
16-(2-bicyclo[2.2.1]heptanyl)-3,21-dimethyl-13-oxa-19-aza-21-azoniahexacyclo[12.7.1.14,8.02,12.018,22.011,23]tricosa-1(21),2,4,6,8(23),11,14,16,18(22),19-decaene
CID 164723376
14-cyclohexyl-3,9,19-trimethyl-7,11-dioxa-19-azoniapentacyclo[10.7.1.02,10.04,8.016,20]icosa-1(19),2(10),3,5,8,12(20),13,15,17-nonaene
CID 164722734
14-(4,4-dimethylcyclohexyl)-3,19-dimethyl-11-oxa-5-thia-19-azoniapentacyclo[10.7.1.02,10.04,8.016,20]icosa-1(19),2(10),3,6,8,12(20),13,15,17-nonaene
CID 164722986
6-(2-bicyclo[2.2.1]heptanyl)-11,14-dimethyl-3-thia-11-azoniahexacyclo[13.7.1.14,8.02,13.019,23.012,24]tetracosa-1,4(24),5,7,9,11,13,15,17,19(23)-decaene
CID 164722095
15-cyclopentyl-3,20-dimethyl-10-(2-methylpropyl)-12-oxa-20-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13(21),14,16,18-decaene
CID 164722888

Frequently Asked Questions

What is the IUPAC name of 14-(2-bicyclo[2.2.1]heptanyl)-3,9,19-trimethyl-11-oxa-7-thia-19-azoniapentacyclo[10.7.1.02,10.04,8.016,20]icosa-1(19),2(10),3,5,8,12(20),13,15,17-nonaene?
The IUPAC name of 14-(2-bicyclo[2.2.1]heptanyl)-3,9,19-trimethyl-11-oxa-7-thia-19-azoniapentacyclo[10.7.1.02,10.04,8.016,20]icosa-1(19),2(10),3,5,8,12(20),13,15,17-nonaene (CID 164722948) is 14-(2-bicyclo[2.2.1]heptanyl)-3,9,19-trimethyl-11-oxa-7-thia-19-azoniapentacyclo[10.7.1.02,10.04,8.016,20]icosa-1(19),2(10),3,5,8,12(20),13,15,17-nonaene.
What is the SMILES notation for 14-(2-bicyclo[2.2.1]heptanyl)-3,9,19-trimethyl-11-oxa-7-thia-19-azoniapentacyclo[10.7.1.02,10.04,8.016,20]icosa-1(19),2(10),3,5,8,12(20),13,15,17-nonaene?
The canonical SMILES for 14-(2-bicyclo[2.2.1]heptanyl)-3,9,19-trimethyl-11-oxa-7-thia-19-azoniapentacyclo[10.7.1.02,10.04,8.016,20]icosa-1(19),2(10),3,5,8,12(20),13,15,17-nonaene is Cc1c2c(c(C)c3sccc13)Oc1cc(C3CC4CCC3C4)cc3cc[n+](C)c-2c13.
What is the InChIKey of 14-(2-bicyclo[2.2.1]heptanyl)-3,9,19-trimethyl-11-oxa-7-thia-19-azoniapentacyclo[10.7.1.02,10.04,8.016,20]icosa-1(19),2(10),3,5,8,12(20),13,15,17-nonaene?
The InChIKey is SPEZGGUWEPSWSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26NOS/c1-14-20-7-9-30-27(20)15(2)26-23(14)25-24-18(6-8-28(25)3)12-19(13-22(24)29-26)21-11-16-4-5-17(21)10-16/h6-9,12-13,16-17,21H,4-5,10-11H2,1-3H3/q+1.
What are the key properties of 14-(2-bicyclo[2.2.1]heptanyl)-3,9,19-trimethyl-11-oxa-7-thia-19-azoniapentacyclo[10.7.1.02,10.04,8.016,20]icosa-1(19),2(10),3,5,8,12(20),13,15,17-nonaene?
14-(2-bicyclo[2.2.1]heptanyl)-3,9,19-trimethyl-11-oxa-7-thia-19-azoniapentacyclo[10.7.1.02,10.04,8.016,20]icosa-1(19),2(10),3,5,8,12(20),13,15,17-nonaene has a molecular weight of 412.58 g/mol, XLogP of 7.17, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 14-(2-bicyclo[2.2.1]heptanyl)-3,9,19-trimethyl-11-oxa-7-thia-19-azoniapentacyclo[10.7.1.02,10.04,8.016,20]icosa-1(19),2(10),3,5,8,12(20),13,15,17-nonaene is sourced from PubChem (CID 164722948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).