24-(2,2-dimethylpropyl)-6,14,17-trimethyl-3-oxa-5,26-dithia-14-azoniaheptacyclo[13.11.1.02,9.04,8.011,27.016,25.018,23]heptacosa-1(27),2(9),4(8),6,10,12,14,16,18,20,22,24-dodecaene

C31H28NOS2+ — CID 170655427

IUPAC24-(2,2-dimethylpropyl)-6,14,17-trimethyl-3-oxa-5,26-dithia-14-azoniaheptacyclo[13.11.1.02,9.04,8.011,27.016,25.018,23]heptacosa-1(27),2(9),4(8),6,10,12,14,16,18,20,22,24-dodecaene
SMILESCc1cc2c(oc3c4c5c([n+](C)ccc5cc32)-c2c(c(CC(C)(C)C)c3ccccc3c2C)S4)s1
InChIInChI=1S/C31H28NOS2/c1-16-13-22-21-14-18-11-12-32(6)26-24-17(2)19-9-7-8-10-20(19)23(15-31(3,4)5)28(24)35-29(25(18)26)27(21)33-30(22)34-16/h7-14H,15H2,1-6H3/q+1
InChIKeyFYOTVTXTWOBIIO-UHFFFAOYSA-N
MW494.71 g/mol
LogP9.12
Rot. Bonds1

About 24-(2,2-dimethylpropyl)-6,14,17-trimethyl-3-oxa-5,26-dithia-14-azoniaheptacyclo[13.11.1.02,9.04,8.011,27.016,25.018,23]heptacosa-1(27),2(9),4(8),6,10,12,14,16,18,20,22,24-dodecaene

24-(2,2-dimethylpropyl)-6,14,17-trimethyl-3-oxa-5,26-dithia-14-azoniaheptacyclo[13.11.1.02,9.04,8.011,27.016,25.018,23]heptacosa-1(27),2(9),4(8),6,10,12,14,16,18,20,22,24-dodecaene (PubChem CID 170655427) has the molecular formula C31H28NOS2+ and a molecular weight of 494.71 g/mol. Its IUPAC name is 24-(2,2-dimethylpropyl)-6,14,17-trimethyl-3-oxa-5,26-dithia-14-azoniaheptacyclo[13.11.1.02,9.04,8.011,27.016,25.018,23]heptacosa-1(27),2(9),4(8),6,10,12,14,16,18,20,22,24-dodecaene.

Molecular Properties

Compound Name24-(2,2-dimethylpropyl)-6,14,17-trimethyl-3-oxa-5,26-dithia-14-azoniaheptacyclo[13.11.1.02,9.04,8.011,27.016,25.018,23]heptacosa-1(27),2(9),4(8),6,10,12,14,16,18,20,22,24-dodecaene
PubChem CID170655427
Molecular FormulaC31H28NOS2+
Molecular Weight494.71 g/mol
Exact Mass494.16
IUPAC Name24-(2,2-dimethylpropyl)-6,14,17-trimethyl-3-oxa-5,26-dithia-14-azoniaheptacyclo[13.11.1.02,9.04,8.011,27.016,25.018,23]heptacosa-1(27),2(9),4(8),6,10,12,14,16,18,20,22,24-dodecaene
SMILESCc1cc2c(oc3c4c5c([n+](C)ccc5cc32)-c2c(c(CC(C)(C)C)c3ccccc3c2C)S4)s1
InChIInChI=1S/C31H28NOS2/c1-16-13-22-21-14-18-11-12-32(6)26-24-17(2)19-9-7-8-10-20(19)23(15-31(3,4)5)28(24)35-29(25(18)26)27(21)33-30(22)34-16/h7-14H,15H2,1-6H3/q+1
InChIKeyFYOTVTXTWOBIIO-UHFFFAOYSA-N
XLogP9.12
TPSA17.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.71
LogP ≤ 59.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 24-(2,2-dimethylpropyl)-6,14,17-trimethyl-3-oxa-5,26-dithia-14-azoniaheptacyclo[13.11.1.02,9.04,8.011,27.016,25.018,23]heptacosa-1(27),2(9),4(8),6,10,12,14,16,18,20,22,24-dodecaene with MolForge

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Related Compounds

24-(2,2-dimethylpropyl)-6,14,17-trimethyl-5-oxa-3,26-dithia-14-azoniaheptacyclo[13.11.1.02,9.04,8.011,27.016,25.018,23]heptacosa-1(27),2(9),4(8),6,10,12,14,16,18,20,22,24-dodecaene
CID 170655336
17-(2,2-dimethylpropyl)-3,24-dimethyl-10-(2-methylpropyl)-12-thia-24-azoniahexacyclo[11.11.1.02,11.04,9.014,19.021,25]pentacosa-1(24),2,4,6,8,10,13(25),14(19),15,17,20,22-dodecaene
CID 168732762
[10-(2,2-dimethylpropyl)-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-dodecaen-17-yl]-trimethylsilane
CID 168732214
10,16-bis(2,2-dimethylpropyl)-3,19,24-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 168733296
[10-(2,2-dimethylpropyl)-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-dodecaen-16-yl]-trimethylsilane
CID 168732675
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
19-deuterio-10,15-bis(2,2-dimethylpropyl)-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(21),14,16,18-decaene
CID 166496790
10-(2,2-dimethylpropyl)-3,16,24-trimethyl-12-oxa-24-azoniahexacyclo[11.11.1.02,11.04,9.014,19.021,25]pentacosa-1(24),2,4,6,8,10,13,15,17,19,21(25),22-dodecaene
CID 168733762
10,17-bis(2,2-dimethylpropyl)-3,24-dimethyl-12-oxa-18-aza-24-azoniahexacyclo[11.11.1.02,11.04,9.014,19.021,25]pentacosa-1(24),2,4,6,8,10,13(25),14(19),15,17,20,22-dodecaene
CID 168732785
10,16-bis(2,2-dimethylpropyl)-3,23-dimethyl-12-oxa-18-thia-23-azoniahexacyclo[11.10.1.02,11.04,9.015,19.020,24]tetracosa-1(23),2,4,6,8,10,13(24),14,16,19,21-undecaene
CID 164722487
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
13,17-bis(2,2-dimethylpropyl)-3,22-dimethyl-5,15,18-trithia-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 164723450

Frequently Asked Questions

What is the IUPAC name of 24-(2,2-dimethylpropyl)-6,14,17-trimethyl-3-oxa-5,26-dithia-14-azoniaheptacyclo[13.11.1.02,9.04,8.011,27.016,25.018,23]heptacosa-1(27),2(9),4(8),6,10,12,14,16,18,20,22,24-dodecaene?
The IUPAC name of 24-(2,2-dimethylpropyl)-6,14,17-trimethyl-3-oxa-5,26-dithia-14-azoniaheptacyclo[13.11.1.02,9.04,8.011,27.016,25.018,23]heptacosa-1(27),2(9),4(8),6,10,12,14,16,18,20,22,24-dodecaene (CID 170655427) is 24-(2,2-dimethylpropyl)-6,14,17-trimethyl-3-oxa-5,26-dithia-14-azoniaheptacyclo[13.11.1.02,9.04,8.011,27.016,25.018,23]heptacosa-1(27),2(9),4(8),6,10,12,14,16,18,20,22,24-dodecaene.
What is the SMILES notation for 24-(2,2-dimethylpropyl)-6,14,17-trimethyl-3-oxa-5,26-dithia-14-azoniaheptacyclo[13.11.1.02,9.04,8.011,27.016,25.018,23]heptacosa-1(27),2(9),4(8),6,10,12,14,16,18,20,22,24-dodecaene?
The canonical SMILES for 24-(2,2-dimethylpropyl)-6,14,17-trimethyl-3-oxa-5,26-dithia-14-azoniaheptacyclo[13.11.1.02,9.04,8.011,27.016,25.018,23]heptacosa-1(27),2(9),4(8),6,10,12,14,16,18,20,22,24-dodecaene is Cc1cc2c(oc3c4c5c([n+](C)ccc5cc32)-c2c(c(CC(C)(C)C)c3ccccc3c2C)S4)s1.
What is the InChIKey of 24-(2,2-dimethylpropyl)-6,14,17-trimethyl-3-oxa-5,26-dithia-14-azoniaheptacyclo[13.11.1.02,9.04,8.011,27.016,25.018,23]heptacosa-1(27),2(9),4(8),6,10,12,14,16,18,20,22,24-dodecaene?
The InChIKey is FYOTVTXTWOBIIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28NOS2/c1-16-13-22-21-14-18-11-12-32(6)26-24-17(2)19-9-7-8-10-20(19)23(15-31(3,4)5)28(24)35-29(25(18)26)27(21)33-30(22)34-16/h7-14H,15H2,1-6H3/q+1.
What are the key properties of 24-(2,2-dimethylpropyl)-6,14,17-trimethyl-3-oxa-5,26-dithia-14-azoniaheptacyclo[13.11.1.02,9.04,8.011,27.016,25.018,23]heptacosa-1(27),2(9),4(8),6,10,12,14,16,18,20,22,24-dodecaene?
24-(2,2-dimethylpropyl)-6,14,17-trimethyl-3-oxa-5,26-dithia-14-azoniaheptacyclo[13.11.1.02,9.04,8.011,27.016,25.018,23]heptacosa-1(27),2(9),4(8),6,10,12,14,16,18,20,22,24-dodecaene has a molecular weight of 494.71 g/mol, XLogP of 9.12, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 24-(2,2-dimethylpropyl)-6,14,17-trimethyl-3-oxa-5,26-dithia-14-azoniaheptacyclo[13.11.1.02,9.04,8.011,27.016,25.018,23]heptacosa-1(27),2(9),4(8),6,10,12,14,16,18,20,22,24-dodecaene is sourced from PubChem (CID 170655427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).