cyclohexanecarbonyl-[5-(3,3-dimethylbut-1-ynyl)-2-methoxycarbonylthiophen-3-yl]-[[4-(1-methoxypropan-2-yloxy)cyclohexyl]methylidene]azanium

C30H44NO5S+ — CID 123422862

IUPACcyclohexanecarbonyl-[5-(3,3-dimethylbut-1-ynyl)-2-methoxycarbonylthiophen-3-yl]-[[4-(1-methoxypropan-2-yloxy)cyclohexyl]methylidene]azanium
SMILESCOCC(C)OC1CCC(/C=[N+](\C(=O)C2CCCCC2)c2cc(C#CC(C)(C)C)sc2C(=O)OC)CC1
InChIInChI=1S/C30H44NO5S/c1-21(20-34-5)36-24-14-12-22(13-15-24)19-31(28(32)23-10-8-7-9-11-23)26-18-25(16-17-30(2,3)4)37-27(26)29(33)35-6/h18-19,21-24H,7-15,20H2,1-6H3/q+1/b31-19-
InChIKeyPMUHXZLZKFIOKX-DXJNIWACSA-N
MW530.75 g/mol
LogP6.36
Rot. Bonds8

About cyclohexanecarbonyl-[5-(3,3-dimethylbut-1-ynyl)-2-methoxycarbonylthiophen-3-yl]-[[4-(1-methoxypropan-2-yloxy)cyclohexyl]methylidene]azanium

cyclohexanecarbonyl-[5-(3,3-dimethylbut-1-ynyl)-2-methoxycarbonylthiophen-3-yl]-[[4-(1-methoxypropan-2-yloxy)cyclohexyl]methylidene]azanium (PubChem CID 123422862) has the molecular formula C30H44NO5S+ and a molecular weight of 530.75 g/mol. Its IUPAC name is cyclohexanecarbonyl-[5-(3,3-dimethylbut-1-ynyl)-2-methoxycarbonylthiophen-3-yl]-[[4-(1-methoxypropan-2-yloxy)cyclohexyl]methylidene]azanium.

Molecular Properties

Compound Namecyclohexanecarbonyl-[5-(3,3-dimethylbut-1-ynyl)-2-methoxycarbonylthiophen-3-yl]-[[4-(1-methoxypropan-2-yloxy)cyclohexyl]methylidene]azanium
PubChem CID123422862
Molecular FormulaC30H44NO5S+
Molecular Weight530.75 g/mol
Exact Mass530.29
IUPAC Namecyclohexanecarbonyl-[5-(3,3-dimethylbut-1-ynyl)-2-methoxycarbonylthiophen-3-yl]-[[4-(1-methoxypropan-2-yloxy)cyclohexyl]methylidene]azanium
SMILESCOCC(C)OC1CCC(/C=[N+](\C(=O)C2CCCCC2)c2cc(C#CC(C)(C)C)sc2C(=O)OC)CC1
InChIInChI=1S/C30H44NO5S/c1-21(20-34-5)36-24-14-12-22(13-15-24)19-31(28(32)23-10-8-7-9-11-23)26-18-25(16-17-30(2,3)4)37-27(26)29(33)35-6/h18-19,21-24H,7-15,20H2,1-6H3/q+1/b31-19-
InChIKeyPMUHXZLZKFIOKX-DXJNIWACSA-N
XLogP6.36
TPSA64.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.75
LogP ≤ 56.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of cyclohexanecarbonyl-[5-(3,3-dimethylbut-1-ynyl)-2-methoxycarbonylthiophen-3-yl]-[[4-(1-methoxypropan-2-yloxy)cyclohexyl]methylidene]azanium?
The IUPAC name of cyclohexanecarbonyl-[5-(3,3-dimethylbut-1-ynyl)-2-methoxycarbonylthiophen-3-yl]-[[4-(1-methoxypropan-2-yloxy)cyclohexyl]methylidene]azanium (CID 123422862) is cyclohexanecarbonyl-[5-(3,3-dimethylbut-1-ynyl)-2-methoxycarbonylthiophen-3-yl]-[[4-(1-methoxypropan-2-yloxy)cyclohexyl]methylidene]azanium.
What is the SMILES notation for cyclohexanecarbonyl-[5-(3,3-dimethylbut-1-ynyl)-2-methoxycarbonylthiophen-3-yl]-[[4-(1-methoxypropan-2-yloxy)cyclohexyl]methylidene]azanium?
The canonical SMILES for cyclohexanecarbonyl-[5-(3,3-dimethylbut-1-ynyl)-2-methoxycarbonylthiophen-3-yl]-[[4-(1-methoxypropan-2-yloxy)cyclohexyl]methylidene]azanium is COCC(C)OC1CCC(/C=[N+](\C(=O)C2CCCCC2)c2cc(C#CC(C)(C)C)sc2C(=O)OC)CC1.
What is the InChIKey of cyclohexanecarbonyl-[5-(3,3-dimethylbut-1-ynyl)-2-methoxycarbonylthiophen-3-yl]-[[4-(1-methoxypropan-2-yloxy)cyclohexyl]methylidene]azanium?
The InChIKey is PMUHXZLZKFIOKX-DXJNIWACSA-N. The full InChI is InChI=1S/C30H44NO5S/c1-21(20-34-5)36-24-14-12-22(13-15-24)19-31(28(32)23-10-8-7-9-11-23)26-18-25(16-17-30(2,3)4)37-27(26)29(33)35-6/h18-19,21-24H,7-15,20H2,1-6H3/q+1/b31-19-.
What are the key properties of cyclohexanecarbonyl-[5-(3,3-dimethylbut-1-ynyl)-2-methoxycarbonylthiophen-3-yl]-[[4-(1-methoxypropan-2-yloxy)cyclohexyl]methylidene]azanium?
cyclohexanecarbonyl-[5-(3,3-dimethylbut-1-ynyl)-2-methoxycarbonylthiophen-3-yl]-[[4-(1-methoxypropan-2-yloxy)cyclohexyl]methylidene]azanium has a molecular weight of 530.75 g/mol, XLogP of 6.36, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexanecarbonyl-[5-(3,3-dimethylbut-1-ynyl)-2-methoxycarbonylthiophen-3-yl]-[[4-(1-methoxypropan-2-yloxy)cyclohexyl]methylidene]azanium is sourced from PubChem (CID 123422862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).