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

C37H38NOS+ — CID 168732957

IUPAC13,20-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
SMILESCc1c2c(c(CC(C)(C)C)c3oc4ccccc4c13)Sc1cc3cc(CC(C)(C)C)ccc3c3cc[n+](C)c-2c13
InChIInChI=1S/C37H38NOS/c1-21-30-26-11-9-10-12-28(26)39-34(30)27(20-37(5,6)7)35-31(21)33-32-25(15-16-38(33)8)24-14-13-22(19-36(2,3)4)17-23(24)18-29(32)40-35/h9-18H,19-20H2,1-8H3/q+1
InChIKeyQWRAYHOZSKTEIW-UHFFFAOYSA-N
MW544.78 g/mol
LogP10.33
Rot. Bonds2

About 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

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 (PubChem CID 168732957) has the molecular formula C37H38NOS+ and a molecular weight of 544.78 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name13,20-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
PubChem CID168732957
Molecular FormulaC37H38NOS+
Molecular Weight544.78 g/mol
Exact Mass544.27
IUPAC Name13,20-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
SMILESCc1c2c(c(CC(C)(C)C)c3oc4ccccc4c13)Sc1cc3cc(CC(C)(C)C)ccc3c3cc[n+](C)c-2c13
InChIInChI=1S/C37H38NOS/c1-21-30-26-11-9-10-12-28(26)39-34(30)27(20-37(5,6)7)35-31(21)33-32-25(15-16-38(33)8)24-14-13-22(19-36(2,3)4)17-23(24)18-29(32)40-35/h9-18H,19-20H2,1-8H3/q+1
InChIKeyQWRAYHOZSKTEIW-UHFFFAOYSA-N
XLogP10.33
TPSA17.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.78
LogP ≤ 510.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

[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
6,10-bis(2,2-dimethylpropyl)-18-(2-isocyano-2-methylpropyl)-3,24-dimethyl-12-thia-24-azoniahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2(11),3,5,7,9,13(25),14,16,18,20,22-dodecaene
CID 168733523
18-tert-butyl-10-(2,2-dimethylpropyl)-3,6,24-trimethyl-12-thia-24-azoniahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2(11),3,5,7,9,13(25),14,16,18,20,22-dodecaene
CID 168732993
[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-(2,2-dimethylpropyl)-3,24-dimethyl-10-(2-methylpropyl)-18-propan-2-yl-12-thia-24-azoniahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2(11),3,5,7,9,13(25),14,16,18,20,22-dodecaene
CID 168733335
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-6-(2-methylpropyl)-18-phenyl-12-thia-24-azoniahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2(11),3,5,7,9,13(25),14,16,18,20,22-dodecaene
CID 168732964
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
10,16-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
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
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
16-(2,2-dimethylpropyl)-3,6,24-trimethyl-10-(2-methylpropyl)-12-thia-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 168732771

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1c2c(c(CC(C)(C)C)c3oc4ccccc4c13)Sc1cc3cc(CC(C)(C)C)ccc3c3cc[n+](C)c-2c13.
What is the InChIKey of 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?
The InChIKey is QWRAYHOZSKTEIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H38NOS/c1-21-30-26-11-9-10-12-28(26)39-34(30)27(20-37(5,6)7)35-31(21)33-32-25(15-16-38(33)8)24-14-13-22(19-36(2,3)4)17-23(24)18-29(32)40-35/h9-18H,19-20H2,1-8H3/q+1.
What are the key properties of 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?
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 has a molecular weight of 544.78 g/mol, XLogP of 10.33, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 168732957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).