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

C31H34NO2S+ — CID 164722940

IUPAC13,17-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
SMILESCc1c2c(c(CC(C)(C)C)c3c1sc1ccccc13)Oc1c(CC(C)(C)C)oc3cc[n+](C)c-2c13
InChIInChI=1S/C31H34NO2S/c1-17-23-26-25-20(13-14-32(26)8)33-21(16-31(5,6)7)28(25)34-27(23)19(15-30(2,3)4)24-18-11-9-10-12-22(18)35-29(17)24/h9-14H,15-16H2,1-8H3/q+1
InChIKeyXNWAQWVYOZKVMW-UHFFFAOYSA-N
MW484.69 g/mol
LogP8.88
Rot. Bonds2

About 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

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 (PubChem CID 164722940) has the molecular formula C31H34NO2S+ and a molecular weight of 484.69 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name13,17-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
PubChem CID164722940
Molecular FormulaC31H34NO2S+
Molecular Weight484.69 g/mol
Exact Mass484.23
IUPAC Name13,17-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
SMILESCc1c2c(c(CC(C)(C)C)c3c1sc1ccccc13)Oc1c(CC(C)(C)C)oc3cc[n+](C)c-2c13
InChIInChI=1S/C31H34NO2S/c1-17-23-26-25-20(13-14-32(26)8)33-21(16-31(5,6)7)28(25)34-27(23)19(15-30(2,3)4)24-18-11-9-10-12-22(18)35-29(17)24/h9-14H,15-16H2,1-8H3/q+1
InChIKeyXNWAQWVYOZKVMW-UHFFFAOYSA-N
XLogP8.88
TPSA26.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.69
LogP ≤ 58.88
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-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 with MolForge

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Related Compounds

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
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
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
24-(2,2-dimethylpropyl)-15,18-dimethyl-10,20,26-trioxa-15-azoniaheptacyclo[14.10.1.03,11.04,9.012,27.017,25.019,23]heptacosa-1(27),2,4,6,8,11,13,15,17,19(23),21,24-dodecaene
CID 170655204
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
6,10,16-tris(2,2-dimethylpropyl)-3,14,24-trimethyl-12-oxa-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 168733405
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
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
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
10-(2,2-dimethylpropyl)-3,24-dimethyl-16-(2-methylpropyl)-12-oxa-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 168733586
25-(2,2-dimethylpropyl)-13,15,18-trimethyl-10,27-dioxa-15-azoniaheptacyclo[14.11.1.03,11.04,9.012,28.017,26.019,24]octacosa-1(28),2,4,6,8,11,13,15,17,19,21,23,25-tridecaene
CID 170655189
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1c2c(c(CC(C)(C)C)c3c1sc1ccccc13)Oc1c(CC(C)(C)C)oc3cc[n+](C)c-2c13.
What is the InChIKey of 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?
The InChIKey is XNWAQWVYOZKVMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34NO2S/c1-17-23-26-25-20(13-14-32(26)8)33-21(16-31(5,6)7)28(25)34-27(23)19(15-30(2,3)4)24-18-11-9-10-12-22(18)35-29(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-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?
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 has a molecular weight of 484.69 g/mol, XLogP of 8.88, 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-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 is sourced from PubChem (CID 164722940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).