propan-2-yloxycarbonyloxymethyl 5-(cyclohexen-1-yl)-3-[(4-methylcyclohexanecarbonyl)-(1-methylpiperidin-1-ium-4-yl)amino]thiophene-2-carboxylate chloride

C30H45ClN2O6S — CID 67278510

IUPACpropan-2-yloxycarbonyloxymethyl 5-(cyclohexen-1-yl)-3-[(4-methylcyclohexanecarbonyl)-(1-methylpiperidin-1-ium-4-yl)amino]thiophene-2-carboxylate chloride
SMILESCC1CCC(C(=O)N(c2cc(C3=CCCCC3)sc2C(=O)OCOC(=O)OC(C)C)C2CC[NH+](C)CC2)CC1.[Cl-]
InChIInChI=1S/C30H44N2O6S.ClH/c1-20(2)38-30(35)37-19-36-29(34)27-25(18-26(39-27)22-8-6-5-7-9-22)32(24-14-16-31(4)17-15-24)28(33)23-12-10-21(3)11-13-23;/h8,18,20-21,23-24H,5-7,9-17,19H2,1-4H3;1H
InChIKeyHLLIYDVPIGSIJX-UHFFFAOYSA-N
MW597.22 g/mol
LogP2.22
Rot. Bonds8

About propan-2-yloxycarbonyloxymethyl 5-(cyclohexen-1-yl)-3-[(4-methylcyclohexanecarbonyl)-(1-methylpiperidin-1-ium-4-yl)amino]thiophene-2-carboxylate chloride

propan-2-yloxycarbonyloxymethyl 5-(cyclohexen-1-yl)-3-[(4-methylcyclohexanecarbonyl)-(1-methylpiperidin-1-ium-4-yl)amino]thiophene-2-carboxylate chloride (PubChem CID 67278510) has the molecular formula C30H45ClN2O6S and a molecular weight of 597.22 g/mol. Its IUPAC name is propan-2-yloxycarbonyloxymethyl 5-(cyclohexen-1-yl)-3-[(4-methylcyclohexanecarbonyl)-(1-methylpiperidin-1-ium-4-yl)amino]thiophene-2-carboxylate chloride.

Molecular Properties

Compound Namepropan-2-yloxycarbonyloxymethyl 5-(cyclohexen-1-yl)-3-[(4-methylcyclohexanecarbonyl)-(1-methylpiperidin-1-ium-4-yl)amino]thiophene-2-carboxylate chloride
PubChem CID67278510
Molecular FormulaC30H45ClN2O6S
Molecular Weight597.22 g/mol
Exact Mass596.27
IUPAC Namepropan-2-yloxycarbonyloxymethyl 5-(cyclohexen-1-yl)-3-[(4-methylcyclohexanecarbonyl)-(1-methylpiperidin-1-ium-4-yl)amino]thiophene-2-carboxylate chloride
SMILESCC1CCC(C(=O)N(c2cc(C3=CCCCC3)sc2C(=O)OCOC(=O)OC(C)C)C2CC[NH+](C)CC2)CC1.[Cl-]
InChIInChI=1S/C30H44N2O6S.ClH/c1-20(2)38-30(35)37-19-36-29(34)27-25(18-26(39-27)22-8-6-5-7-9-22)32(24-14-16-31(4)17-15-24)28(33)23-12-10-21(3)11-13-23;/h8,18,20-21,23-24H,5-7,9-17,19H2,1-4H3;1H
InChIKeyHLLIYDVPIGSIJX-UHFFFAOYSA-N
XLogP2.22
TPSA86.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500597.22
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of propan-2-yloxycarbonyloxymethyl 5-(cyclohexen-1-yl)-3-[(4-methylcyclohexanecarbonyl)-(1-methylpiperidin-1-ium-4-yl)amino]thiophene-2-carboxylate chloride?
The IUPAC name of propan-2-yloxycarbonyloxymethyl 5-(cyclohexen-1-yl)-3-[(4-methylcyclohexanecarbonyl)-(1-methylpiperidin-1-ium-4-yl)amino]thiophene-2-carboxylate chloride (CID 67278510) is propan-2-yloxycarbonyloxymethyl 5-(cyclohexen-1-yl)-3-[(4-methylcyclohexanecarbonyl)-(1-methylpiperidin-1-ium-4-yl)amino]thiophene-2-carboxylate chloride.
What is the SMILES notation for propan-2-yloxycarbonyloxymethyl 5-(cyclohexen-1-yl)-3-[(4-methylcyclohexanecarbonyl)-(1-methylpiperidin-1-ium-4-yl)amino]thiophene-2-carboxylate chloride?
The canonical SMILES for propan-2-yloxycarbonyloxymethyl 5-(cyclohexen-1-yl)-3-[(4-methylcyclohexanecarbonyl)-(1-methylpiperidin-1-ium-4-yl)amino]thiophene-2-carboxylate chloride is CC1CCC(C(=O)N(c2cc(C3=CCCCC3)sc2C(=O)OCOC(=O)OC(C)C)C2CC[NH+](C)CC2)CC1.[Cl-].
What is the InChIKey of propan-2-yloxycarbonyloxymethyl 5-(cyclohexen-1-yl)-3-[(4-methylcyclohexanecarbonyl)-(1-methylpiperidin-1-ium-4-yl)amino]thiophene-2-carboxylate chloride?
The InChIKey is HLLIYDVPIGSIJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H44N2O6S.ClH/c1-20(2)38-30(35)37-19-36-29(34)27-25(18-26(39-27)22-8-6-5-7-9-22)32(24-14-16-31(4)17-15-24)28(33)23-12-10-21(3)11-13-23;/h8,18,20-21,23-24H,5-7,9-17,19H2,1-4H3;1H.
What are the key properties of propan-2-yloxycarbonyloxymethyl 5-(cyclohexen-1-yl)-3-[(4-methylcyclohexanecarbonyl)-(1-methylpiperidin-1-ium-4-yl)amino]thiophene-2-carboxylate chloride?
propan-2-yloxycarbonyloxymethyl 5-(cyclohexen-1-yl)-3-[(4-methylcyclohexanecarbonyl)-(1-methylpiperidin-1-ium-4-yl)amino]thiophene-2-carboxylate chloride has a molecular weight of 597.22 g/mol, XLogP of 2.22, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yloxycarbonyloxymethyl 5-(cyclohexen-1-yl)-3-[(4-methylcyclohexanecarbonyl)-(1-methylpiperidin-1-ium-4-yl)amino]thiophene-2-carboxylate chloride is sourced from PubChem (CID 67278510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).