carbanylium;1-(cyclopentyloxymethyl)-4-[[5-(3,3-dimethylbut-1-ynyl)-2H-thiophen-2-id-3-yl]-[(1R)-4-methylcyclohex-3-ene-1-carbonyl]amino]cyclohexan-1-olate

C32H47NO3S — CID 162061746

About carbanylium;1-(cyclopentyloxymethyl)-4-[[5-(3,3-dimethylbut-1-ynyl)-2H-thiophen-2-id-3-yl]-[(1R)-4-methylcyclohex-3-ene-1-carbonyl]amino]cyclohexan-1-olate

carbanylium;1-(cyclopentyloxymethyl)-4-[[5-(3,3-dimethylbut-1-ynyl)-2H-thiophen-2-id-3-yl]-[(1R)-4-methylcyclohex-3-ene-1-carbonyl]amino]cyclohexan-1-olate (PubChem CID 162061746) has the molecular formula C32H47NO3S and a molecular weight of 525.80 g/mol. Its IUPAC name is carbanylium;1-(cyclopentyloxymethyl)-4-[[5-(3,3-dimethylbut-1-ynyl)-2H-thiophen-2-id-3-yl]-[(1R)-4-methylcyclohex-3-ene-1-carbonyl]amino]cyclohexan-1-olate.

Molecular Properties

• Compound Name: carbanylium;1-(cyclopentyloxymethyl)-4-[[5-(3,3-dimethylbut-1-ynyl)-2H-thiophen-2-id-3-yl]-[(1R)-4-methylcyclohex-3-ene-1-carbonyl]amino]cyclohexan-1-olate
• PubChem CID: 162061746
• Molecular Formula: C32H47NO3S
• Molecular Weight: 525.80 g/mol
• Exact Mass: 525.33
• IUPAC Name: carbanylium;1-(cyclopentyloxymethyl)-4-[[5-(3,3-dimethylbut-1-ynyl)-2H-thiophen-2-id-3-yl]-[(1R)-4-methylcyclohex-3-ene-1-carbonyl]amino]cyclohexan-1-olate
• SMILES: CC1=CC[C@H](C(=O)N(c2[c-]sc(C#CC(C)(C)C)c2)C2CCC([O-])(COC3CCCC3)CC2)CC1.[CH3+].[CH3+]
• InChI: InChI=1S/C30H41NO3S.2CH3/c1-22-9-11-23(12-10-22)28(32)31(25-19-27(35-20-25)15-16-29(2,3)4)24-13-17-30(33,18-14-24)21-34-26-7-5-6-8-26;;/h9,19,23-24,26H,5-8,10-14,17-18,21H2,1-4H3;2*1H3/q-2;2*+1/t23-,24?,30?;;/m0../s1
• InChIKey: YZXYYWRHYNQKLE-PWIKPLFQSA-N
• XLogP: 6.93
• TPSA: 52.60 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.80
LogP ≤ 5	6.93
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of carbanylium;1-(cyclopentyloxymethyl)-4-[[5-(3,3-dimethylbut-1-ynyl)-2H-thiophen-2-id-3-yl]-[(1R)-4-methylcyclohex-3-ene-1-carbonyl]amino]cyclohexan-1-olate?

The IUPAC name of carbanylium;1-(cyclopentyloxymethyl)-4-[[5-(3,3-dimethylbut-1-ynyl)-2H-thiophen-2-id-3-yl]-[(1R)-4-methylcyclohex-3-ene-1-carbonyl]amino]cyclohexan-1-olate (CID 162061746) is carbanylium;1-(cyclopentyloxymethyl)-4-[[5-(3,3-dimethylbut-1-ynyl)-2H-thiophen-2-id-3-yl]-[(1R)-4-methylcyclohex-3-ene-1-carbonyl]amino]cyclohexan-1-olate.

What is the SMILES notation for carbanylium;1-(cyclopentyloxymethyl)-4-[[5-(3,3-dimethylbut-1-ynyl)-2H-thiophen-2-id-3-yl]-[(1R)-4-methylcyclohex-3-ene-1-carbonyl]amino]cyclohexan-1-olate?

The canonical SMILES for carbanylium;1-(cyclopentyloxymethyl)-4-[[5-(3,3-dimethylbut-1-ynyl)-2H-thiophen-2-id-3-yl]-[(1R)-4-methylcyclohex-3-ene-1-carbonyl]amino]cyclohexan-1-olate is CC1=CC[C@H](C(=O)N(c2[c-]sc(C#CC(C)(C)C)c2)C2CCC([O-])(COC3CCCC3)CC2)CC1.[CH3+].[CH3+].

What is the InChIKey of carbanylium;1-(cyclopentyloxymethyl)-4-[[5-(3,3-dimethylbut-1-ynyl)-2H-thiophen-2-id-3-yl]-[(1R)-4-methylcyclohex-3-ene-1-carbonyl]amino]cyclohexan-1-olate?

The InChIKey is YZXYYWRHYNQKLE-PWIKPLFQSA-N. The full InChI is InChI=1S/C30H41NO3S.2CH3/c1-22-9-11-23(12-10-22)28(32)31(25-19-27(35-20-25)15-16-29(2,3)4)24-13-17-30(33,18-14-24)21-34-26-7-5-6-8-26;;/h9,19,23-24,26H,5-8,10-14,17-18,21H2,1-4H3;2*1H3/q-2;2*+1/t23-,24?,30?;;/m0../s1.

What are the key properties of carbanylium;1-(cyclopentyloxymethyl)-4-[[5-(3,3-dimethylbut-1-ynyl)-2H-thiophen-2-id-3-yl]-[(1R)-4-methylcyclohex-3-ene-1-carbonyl]amino]cyclohexan-1-olate?

carbanylium;1-(cyclopentyloxymethyl)-4-[[5-(3,3-dimethylbut-1-ynyl)-2H-thiophen-2-id-3-yl]-[(1R)-4-methylcyclohex-3-ene-1-carbonyl]amino]cyclohexan-1-olate has a molecular weight of 525.80 g/mol, XLogP of 6.93, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for carbanylium;1-(cyclopentyloxymethyl)-4-[[5-(3,3-dimethylbut-1-ynyl)-2H-thiophen-2-id-3-yl]-[(1R)-4-methylcyclohex-3-ene-1-carbonyl]amino]cyclohexan-1-olate is sourced from PubChem (CID 162061746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).