11-ethyl-7-(2-ethylhexyl)-4-propan-2-ylspiro[3,12-dithia-7-azatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraene-8,1'-cyclooctane]

C29H45NS2 — CID 167265589

IUPAC11-ethyl-7-(2-ethylhexyl)-4-propan-2-ylspiro[3,12-dithia-7-azatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraene-8,1'-cyclooctane]
SMILESCCCCC(CC)CN1c2cc(C(C)C)sc2-c2sc(CC)cc2C12CCCCCCC2
InChIInChI=1S/C29H45NS2/c1-6-9-15-22(7-2)20-30-25-19-26(21(4)5)32-28(25)27-24(18-23(8-3)31-27)29(30)16-13-11-10-12-14-17-29/h18-19,21-22H,6-17,20H2,1-5H3
InChIKeyOSLVJXHPMIUJFE-UHFFFAOYSA-N
MW471.82 g/mol
LogP10.14
Rot. Bonds8

About 11-ethyl-7-(2-ethylhexyl)-4-propan-2-ylspiro[3,12-dithia-7-azatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraene-8,1'-cyclooctane]

11-ethyl-7-(2-ethylhexyl)-4-propan-2-ylspiro[3,12-dithia-7-azatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraene-8,1'-cyclooctane] (PubChem CID 167265589) has the molecular formula C29H45NS2 and a molecular weight of 471.82 g/mol. Its IUPAC name is 11-ethyl-7-(2-ethylhexyl)-4-propan-2-ylspiro[3,12-dithia-7-azatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraene-8,1'-cyclooctane].

Molecular Properties

Compound Name11-ethyl-7-(2-ethylhexyl)-4-propan-2-ylspiro[3,12-dithia-7-azatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraene-8,1'-cyclooctane]
PubChem CID167265589
Molecular FormulaC29H45NS2
Molecular Weight471.82 g/mol
Exact Mass471.30
IUPAC Name11-ethyl-7-(2-ethylhexyl)-4-propan-2-ylspiro[3,12-dithia-7-azatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraene-8,1'-cyclooctane]
SMILESCCCCC(CC)CN1c2cc(C(C)C)sc2-c2sc(CC)cc2C12CCCCCCC2
InChIInChI=1S/C29H45NS2/c1-6-9-15-22(7-2)20-30-25-19-26(21(4)5)32-28(25)27-24(18-23(8-3)31-27)29(30)16-13-11-10-12-14-17-29/h18-19,21-22H,6-17,20H2,1-5H3
InChIKeyOSLVJXHPMIUJFE-UHFFFAOYSA-N
XLogP10.14
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.82
LogP ≤ 510.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 11-ethyl-7-(2-ethylhexyl)-4-propan-2-ylspiro[3,12-dithia-7-azatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraene-8,1'-cyclooctane] with MolForge

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Frequently Asked Questions

What is the IUPAC name of 11-ethyl-7-(2-ethylhexyl)-4-propan-2-ylspiro[3,12-dithia-7-azatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraene-8,1'-cyclooctane]?
The IUPAC name of 11-ethyl-7-(2-ethylhexyl)-4-propan-2-ylspiro[3,12-dithia-7-azatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraene-8,1'-cyclooctane] (CID 167265589) is 11-ethyl-7-(2-ethylhexyl)-4-propan-2-ylspiro[3,12-dithia-7-azatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraene-8,1'-cyclooctane].
What is the SMILES notation for 11-ethyl-7-(2-ethylhexyl)-4-propan-2-ylspiro[3,12-dithia-7-azatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraene-8,1'-cyclooctane]?
The canonical SMILES for 11-ethyl-7-(2-ethylhexyl)-4-propan-2-ylspiro[3,12-dithia-7-azatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraene-8,1'-cyclooctane] is CCCCC(CC)CN1c2cc(C(C)C)sc2-c2sc(CC)cc2C12CCCCCCC2.
What is the InChIKey of 11-ethyl-7-(2-ethylhexyl)-4-propan-2-ylspiro[3,12-dithia-7-azatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraene-8,1'-cyclooctane]?
The InChIKey is OSLVJXHPMIUJFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H45NS2/c1-6-9-15-22(7-2)20-30-25-19-26(21(4)5)32-28(25)27-24(18-23(8-3)31-27)29(30)16-13-11-10-12-14-17-29/h18-19,21-22H,6-17,20H2,1-5H3.
What are the key properties of 11-ethyl-7-(2-ethylhexyl)-4-propan-2-ylspiro[3,12-dithia-7-azatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraene-8,1'-cyclooctane]?
11-ethyl-7-(2-ethylhexyl)-4-propan-2-ylspiro[3,12-dithia-7-azatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraene-8,1'-cyclooctane] has a molecular weight of 471.82 g/mol, XLogP of 10.14, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 11-ethyl-7-(2-ethylhexyl)-4-propan-2-ylspiro[3,12-dithia-7-azatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraene-8,1'-cyclooctane] is sourced from PubChem (CID 167265589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).