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

C31H30NS+ — CID 164722095

IUPAC6-(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
SMILESCc1c2c(c3c4c(cccc14)CCC3)Sc1cc(C3CC4CCC3C4)cc3cc[n+](C)c-2c13
InChIInChI=1S/C31H30NS/c1-17-23-7-3-5-19-6-4-8-24(28(19)23)31-27(17)30-29-21(11-12-32(30)2)15-22(16-26(29)33-31)25-14-18-9-10-20(25)13-18/h3,5,7,11-12,15-16,18,20,25H,4,6,8-10,13-14H2,1-2H3/q+1
InChIKeyQELWQTUTWPXTFQ-UHFFFAOYSA-N
MW448.66 g/mol
LogP7.65
Rot. Bonds1

About 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

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 (PubChem CID 164722095) has the molecular formula C31H30NS+ and a molecular weight of 448.66 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6-(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
PubChem CID164722095
Molecular FormulaC31H30NS+
Molecular Weight448.66 g/mol
Exact Mass448.21
IUPAC Name6-(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
SMILESCc1c2c(c3c4c(cccc14)CCC3)Sc1cc(C3CC4CCC3C4)cc3cc[n+](C)c-2c13
InChIInChI=1S/C31H30NS/c1-17-23-7-3-5-19-6-4-8-24(28(19)23)31-27(17)30-29-21(11-12-32(30)2)15-22(16-26(29)33-31)25-14-18-9-10-20(25)13-18/h3,5,7,11-12,15-16,18,20,25H,4,6,8-10,13-14H2,1-2H3/q+1
InChIKeyQELWQTUTWPXTFQ-UHFFFAOYSA-N
XLogP7.65
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.66
LogP ≤ 57.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

6-cyclopentyl-11,14-dimethyl-3-oxa-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 164722444
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
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
6-(4,4-diethylcyclohexyl)-3,11,14-trimethyl-3-aza-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 164723189
6-(4,4-diethylcyclohexyl)-11,14-dimethyl-3-oxa-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 164723527
6-(2-bicyclo[2.2.2]octanyl)-1-[4-(2,6-dimethylphenyl)-2-methylphenyl]-2-methylisoquinolin-2-ium
CID 155638658
16-(cyclopentylmethyl)-3,10,24-trimethyl-12-thia-24-azoniahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2,4,6,8,10,13,15,17,19,21(25),22-dodecaene
CID 168732025
6-(2-bicyclo[2.2.1]heptanyl)-1-(5-tert-butyl-2-methylphenyl)-2-methylisoquinolin-2-ium
CID 155638564
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
19-(2-bicyclo[2.2.1]heptanyl)-5,10,11,14-tetramethyl-1-aza-14-azoniahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2(7),3,5,8(22),9,11,13,15,17,19,21(23)-undecaene
CID 166030296
19-(2-bicyclo[2.2.1]heptanyl)-5-isocyano-10,11,14-trimethyl-1-aza-14-azoniahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2(7),3,5,8(22),9,11,13,15,17,19,21(23)-undecaene
CID 166030177
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1c2c(c3c4c(cccc14)CCC3)Sc1cc(C3CC4CCC3C4)cc3cc[n+](C)c-2c13.
What is the InChIKey of 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?
The InChIKey is QELWQTUTWPXTFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30NS/c1-17-23-7-3-5-19-6-4-8-24(28(19)23)31-27(17)30-29-21(11-12-32(30)2)15-22(16-26(29)33-31)25-14-18-9-10-20(25)13-18/h3,5,7,11-12,15-16,18,20,25H,4,6,8-10,13-14H2,1-2H3/q+1.
What are the key properties of 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?
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 has a molecular weight of 448.66 g/mol, XLogP of 7.65, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 164722095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).