[8-(cyclohexen-1-yl)-3-(4-methylcyclohexyl)-2-(1-methylpiperidin-1-ium-4-yl)-5-oxo-4λ4,7-dithia-2-azabicyclo[4.3.0]nona-1(6),3,8-trien-4-yl]methyl propan-2-yl carbonate

C30H45N2O4S2+ — CID 143324665

IUPAC[8-(cyclohexen-1-yl)-3-(4-methylcyclohexyl)-2-(1-methylpiperidin-1-ium-4-yl)-5-oxo-4λ4,7-dithia-2-azabicyclo[4.3.0]nona-1(6),3,8-trien-4-yl]methyl propan-2-yl carbonate
SMILESCC1CCC(C2=S(COC(=O)OC(C)C)C(=O)c3sc(C4=CCCCC4)cc3N2C2CC[NH+](C)CC2)CC1
InChIInChI=1S/C30H44N2O4S2/c1-20(2)36-30(34)35-19-38-28(23-12-10-21(3)11-13-23)32(24-14-16-31(4)17-15-24)25-18-26(37-27(25)29(38)33)22-8-6-5-7-9-22/h8,18,20-21,23-24H,5-7,9-17,19H2,1-4H3/p+1
InChIKeyBKQVOQJFZXWQKH-UHFFFAOYSA-O
MW561.83 g/mol
LogP6.09
Rot. Bonds6

About [8-(cyclohexen-1-yl)-3-(4-methylcyclohexyl)-2-(1-methylpiperidin-1-ium-4-yl)-5-oxo-4λ4,7-dithia-2-azabicyclo[4.3.0]nona-1(6),3,8-trien-4-yl]methyl propan-2-yl carbonate

[8-(cyclohexen-1-yl)-3-(4-methylcyclohexyl)-2-(1-methylpiperidin-1-ium-4-yl)-5-oxo-4λ4,7-dithia-2-azabicyclo[4.3.0]nona-1(6),3,8-trien-4-yl]methyl propan-2-yl carbonate (PubChem CID 143324665) has the molecular formula C30H45N2O4S2+ and a molecular weight of 561.83 g/mol. Its IUPAC name is [8-(cyclohexen-1-yl)-3-(4-methylcyclohexyl)-2-(1-methylpiperidin-1-ium-4-yl)-5-oxo-4λ4,7-dithia-2-azabicyclo[4.3.0]nona-1(6),3,8-trien-4-yl]methyl propan-2-yl carbonate.

Molecular Properties

Compound Name[8-(cyclohexen-1-yl)-3-(4-methylcyclohexyl)-2-(1-methylpiperidin-1-ium-4-yl)-5-oxo-4λ4,7-dithia-2-azabicyclo[4.3.0]nona-1(6),3,8-trien-4-yl]methyl propan-2-yl carbonate
PubChem CID143324665
Molecular FormulaC30H45N2O4S2+
Molecular Weight561.83 g/mol
Exact Mass561.28
IUPAC Name[8-(cyclohexen-1-yl)-3-(4-methylcyclohexyl)-2-(1-methylpiperidin-1-ium-4-yl)-5-oxo-4λ4,7-dithia-2-azabicyclo[4.3.0]nona-1(6),3,8-trien-4-yl]methyl propan-2-yl carbonate
SMILESCC1CCC(C2=S(COC(=O)OC(C)C)C(=O)c3sc(C4=CCCCC4)cc3N2C2CC[NH+](C)CC2)CC1
InChIInChI=1S/C30H44N2O4S2/c1-20(2)36-30(34)35-19-38-28(23-12-10-21(3)11-13-23)32(24-14-16-31(4)17-15-24)25-18-26(37-27(25)29(38)33)22-8-6-5-7-9-22/h8,18,20-21,23-24H,5-7,9-17,19H2,1-4H3/p+1
InChIKeyBKQVOQJFZXWQKH-UHFFFAOYSA-O
XLogP6.09
TPSA60.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.83
LogP ≤ 56.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [8-(cyclohexen-1-yl)-3-(4-methylcyclohexyl)-2-(1-methylpiperidin-1-ium-4-yl)-5-oxo-4λ4,7-dithia-2-azabicyclo[4.3.0]nona-1(6),3,8-trien-4-yl]methyl propan-2-yl carbonate?
The IUPAC name of [8-(cyclohexen-1-yl)-3-(4-methylcyclohexyl)-2-(1-methylpiperidin-1-ium-4-yl)-5-oxo-4λ4,7-dithia-2-azabicyclo[4.3.0]nona-1(6),3,8-trien-4-yl]methyl propan-2-yl carbonate (CID 143324665) is [8-(cyclohexen-1-yl)-3-(4-methylcyclohexyl)-2-(1-methylpiperidin-1-ium-4-yl)-5-oxo-4λ4,7-dithia-2-azabicyclo[4.3.0]nona-1(6),3,8-trien-4-yl]methyl propan-2-yl carbonate.
What is the SMILES notation for [8-(cyclohexen-1-yl)-3-(4-methylcyclohexyl)-2-(1-methylpiperidin-1-ium-4-yl)-5-oxo-4λ4,7-dithia-2-azabicyclo[4.3.0]nona-1(6),3,8-trien-4-yl]methyl propan-2-yl carbonate?
The canonical SMILES for [8-(cyclohexen-1-yl)-3-(4-methylcyclohexyl)-2-(1-methylpiperidin-1-ium-4-yl)-5-oxo-4λ4,7-dithia-2-azabicyclo[4.3.0]nona-1(6),3,8-trien-4-yl]methyl propan-2-yl carbonate is CC1CCC(C2=S(COC(=O)OC(C)C)C(=O)c3sc(C4=CCCCC4)cc3N2C2CC[NH+](C)CC2)CC1.
What is the InChIKey of [8-(cyclohexen-1-yl)-3-(4-methylcyclohexyl)-2-(1-methylpiperidin-1-ium-4-yl)-5-oxo-4λ4,7-dithia-2-azabicyclo[4.3.0]nona-1(6),3,8-trien-4-yl]methyl propan-2-yl carbonate?
The InChIKey is BKQVOQJFZXWQKH-UHFFFAOYSA-O. The full InChI is InChI=1S/C30H44N2O4S2/c1-20(2)36-30(34)35-19-38-28(23-12-10-21(3)11-13-23)32(24-14-16-31(4)17-15-24)25-18-26(37-27(25)29(38)33)22-8-6-5-7-9-22/h8,18,20-21,23-24H,5-7,9-17,19H2,1-4H3/p+1.
What are the key properties of [8-(cyclohexen-1-yl)-3-(4-methylcyclohexyl)-2-(1-methylpiperidin-1-ium-4-yl)-5-oxo-4λ4,7-dithia-2-azabicyclo[4.3.0]nona-1(6),3,8-trien-4-yl]methyl propan-2-yl carbonate?
[8-(cyclohexen-1-yl)-3-(4-methylcyclohexyl)-2-(1-methylpiperidin-1-ium-4-yl)-5-oxo-4λ4,7-dithia-2-azabicyclo[4.3.0]nona-1(6),3,8-trien-4-yl]methyl propan-2-yl carbonate has a molecular weight of 561.83 g/mol, XLogP of 6.09, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [8-(cyclohexen-1-yl)-3-(4-methylcyclohexyl)-2-(1-methylpiperidin-1-ium-4-yl)-5-oxo-4λ4,7-dithia-2-azabicyclo[4.3.0]nona-1(6),3,8-trien-4-yl]methyl propan-2-yl carbonate is sourced from PubChem (CID 143324665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).