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

C26H18NOS2+ — CID 170655393

IUPAC15,18,24-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
SMILESCc1c2c(c(C)c3sccc13)Oc1c3sc4ccccc4c3cc3cc[n+](C)c-2c13
InChIInChI=1S/C26H18NOS2/c1-13-16-9-11-29-25(16)14(2)23-20(13)22-21-15(8-10-27(22)3)12-18-17-6-4-5-7-19(17)30-26(18)24(21)28-23/h4-12H,1-3H3/q+1
InChIKeyATBRSDVIIXFULF-UHFFFAOYSA-N
MW424.57 g/mol
LogP7.64
Rot. Bonds

About 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

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 (PubChem CID 170655393) has the molecular formula C26H18NOS2+ and a molecular weight of 424.57 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name15,18,24-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
PubChem CID170655393
Molecular FormulaC26H18NOS2+
Molecular Weight424.57 g/mol
Exact Mass424.08
IUPAC Name15,18,24-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
SMILESCc1c2c(c(C)c3sccc13)Oc1c3sc4ccccc4c3cc3cc[n+](C)c-2c13
InChIInChI=1S/C26H18NOS2/c1-13-16-9-11-29-25(16)14(2)23-20(13)22-21-15(8-10-27(22)3)12-18-17-6-4-5-7-19(17)30-26(18)24(21)28-23/h4-12H,1-3H3/q+1
InChIKeyATBRSDVIIXFULF-UHFFFAOYSA-N
XLogP7.64
TPSA13.11 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.57
LogP ≤ 57.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

3,10,14,15,20-pentamethyl-12-oxa-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 164722173
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
15,18-dimethyl-10,22,26-trithia-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(25),18,20,23-dodecaene
CID 170655126
3,10,14,20-tetramethyl-15-propan-2-yl-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 164722352
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
3,10,14,19-tetramethyl-12-oxa-15-thia-19-azoniapentacyclo[11.6.1.02,11.04,9.016,20]icosa-1(19),2,4,6,8,10,13,16(20),17-nonaene
CID 164723584
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
15-(cyclopentylmethyl)-3,10,14,20-tetramethyl-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 164722128
10-(2,2-dimethylpropyl)-3,18,24-trimethyl-12-oxa-24-azoniahexacyclo[11.11.1.02,11.04,9.014,19.021,25]pentacosa-1(24),2,4,6,8,10,13(25),14,16,18,20,22-dodecaene
CID 168732542
phenyl-(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-decaen-15-yl)methanone
CID 164722433
13,17-bis(2,2-dimethylpropyl)-3,22-dimethyl-15,18-dioxa-5-thia-22-azoniahexacyclo[14.6.1.02,14.04,12.06,11.019,23]tricosa-1(22),2,4(12),6,8,10,13,16,19(23),20-decaene
CID 164722940

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1c2c(c(C)c3sccc13)Oc1c3sc4ccccc4c3cc3cc[n+](C)c-2c13.
What is the InChIKey of 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?
The InChIKey is ATBRSDVIIXFULF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18NOS2/c1-13-16-9-11-29-25(16)14(2)23-20(13)22-21-15(8-10-27(22)3)12-18-17-6-4-5-7-19(17)30-26(18)24(21)28-23/h4-12H,1-3H3/q+1.
What are the key properties of 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?
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 has a molecular weight of 424.57 g/mol, XLogP of 7.64, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 170655393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).