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

C31H34NS3+ — CID 164723450

IUPAC13,17-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
SMILESCc1c2c(c(CC(C)(C)C)c3c1sc1ccccc13)Sc1c(CC(C)(C)C)sc3cc[n+](C)c-2c13
InChIInChI=1S/C31H34NS3/c1-17-23-26-25-21(13-14-32(26)8)33-22(16-31(5,6)7)29(25)35-28(23)19(15-30(2,3)4)24-18-11-9-10-12-20(18)34-27(17)24/h9-14H,15-16H2,1-8H3/q+1
InChIKeyFRQYYWPTCWLAJL-UHFFFAOYSA-N
MW516.82 g/mol
LogP9.71
Rot. Bonds2

About 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

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 (PubChem CID 164723450) has the molecular formula C31H34NS3+ and a molecular weight of 516.82 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name13,17-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
PubChem CID164723450
Molecular FormulaC31H34NS3+
Molecular Weight516.82 g/mol
Exact Mass516.18
IUPAC Name13,17-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
SMILESCc1c2c(c(CC(C)(C)C)c3c1sc1ccccc13)Sc1c(CC(C)(C)C)sc3cc[n+](C)c-2c13
InChIInChI=1S/C31H34NS3/c1-17-23-26-25-21(13-14-32(26)8)33-22(16-31(5,6)7)29(25)35-28(23)19(15-30(2,3)4)24-18-11-9-10-12-20(18)34-27(17)24/h9-14H,15-16H2,1-8H3/q+1
InChIKeyFRQYYWPTCWLAJL-UHFFFAOYSA-N
XLogP9.71
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.82
LogP ≤ 59.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
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
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
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
[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
6,25-bis(2,2-dimethylpropyl)-15,18,21-trimethyl-10,27-dithia-15-azoniaheptacyclo[14.11.1.03,11.04,9.012,28.017,26.019,24]octacosa-1(28),2,4(9),5,7,11,13,15,17(26),18,20,22,24-tridecaene
CID 170655257
[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
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
16-(2,2-dimethylpropyl)-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 168733652
10,16-bis(2,2-dimethylpropyl)-3,24-dimethyl-12-thia-7-aza-24-azoniahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2(11),3,5,7,9,13,15,17,19,21(25),22-dodecaene
CID 168732966
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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1c2c(c(CC(C)(C)C)c3c1sc1ccccc13)Sc1c(CC(C)(C)C)sc3cc[n+](C)c-2c13.
What is the InChIKey of 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?
The InChIKey is FRQYYWPTCWLAJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34NS3/c1-17-23-26-25-21(13-14-32(26)8)33-22(16-31(5,6)7)29(25)35-28(23)19(15-30(2,3)4)24-18-11-9-10-12-20(18)34-27(17)24/h9-14H,15-16H2,1-8H3/q+1.
What are the key properties of 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?
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 has a molecular weight of 516.82 g/mol, XLogP of 9.71, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 164723450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).