ethyl 7-[[N-(1,1-dioxothiolan-3-yl)-N'-methylcarbamimidoyl]amino]heptanoate;hydroiodide

C15H30IN3O4S — CID 111143171

IUPACethyl 7-[[N-(1,1-dioxothiolan-3-yl)-N'-methylcarbamimidoyl]amino]heptanoate;hydroiodide
SMILESCCOC(=O)CCCCCCN/C(=N\C)NC1CCS(=O)(=O)C1.I
InChIInChI=1S/C15H29N3O4S.HI/c1-3-22-14(19)8-6-4-5-7-10-17-15(16-2)18-13-9-11-23(20,21)12-13;/h13H,3-12H2,1-2H3,(H2,16,17,18);1H
InChIKeyZTSYGRZTVLSAJA-UHFFFAOYSA-N
MW475.39 g/mol
LogP1.47
Rot. Bonds9

About ethyl 7-[[N-(1,1-dioxothiolan-3-yl)-N'-methylcarbamimidoyl]amino]heptanoate;hydroiodide

ethyl 7-[[N-(1,1-dioxothiolan-3-yl)-N'-methylcarbamimidoyl]amino]heptanoate;hydroiodide (PubChem CID 111143171) has the molecular formula C15H30IN3O4S and a molecular weight of 475.39 g/mol. Its IUPAC name is ethyl 7-[[N-(1,1-dioxothiolan-3-yl)-N'-methylcarbamimidoyl]amino]heptanoate;hydroiodide.

Molecular Properties

Compound Nameethyl 7-[[N-(1,1-dioxothiolan-3-yl)-N'-methylcarbamimidoyl]amino]heptanoate;hydroiodide
PubChem CID111143171
Molecular FormulaC15H30IN3O4S
Molecular Weight475.39 g/mol
Exact Mass475.10
IUPAC Nameethyl 7-[[N-(1,1-dioxothiolan-3-yl)-N'-methylcarbamimidoyl]amino]heptanoate;hydroiodide
SMILESCCOC(=O)CCCCCCN/C(=N\C)NC1CCS(=O)(=O)C1.I
InChIInChI=1S/C15H29N3O4S.HI/c1-3-22-14(19)8-6-4-5-7-10-17-15(16-2)18-13-9-11-23(20,21)12-13;/h13H,3-12H2,1-2H3,(H2,16,17,18);1H
InChIKeyZTSYGRZTVLSAJA-UHFFFAOYSA-N
XLogP1.47
TPSA96.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.39
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

methyl 6-[[N-(1,1-dioxothiolan-3-yl)-N'-methylcarbamimidoyl]amino]hexanoate;hydroiodide
CID 111141634
ethyl 7-[(N-cyclopentyl-N'-methylcarbamimidoyl)amino]heptanoate;hydroiodide
CID 110992528
1-(1,1-dioxothiolan-3-yl)-3-(3-ethoxypropyl)-2-methylguanidine;hydroiodide
CID 111141580
1-(1,1-dioxothiolan-3-yl)-2-methyl-3-pentylguanidine
CID 111141563
ethyl 4-[[[(1,1-dioxothiolan-3-yl)amino]-(ethylamino)methylidene]amino]butanoate
CID 111143404
N-(1,1-dioxothiolan-3-yl)-3-[(N-hexyl-N'-methylcarbamimidoyl)amino]propanamide;hydroiodide
CID 111161956
tert-butyl N-[3-[[N-(1,1-dioxothiolan-3-yl)-N'-methylcarbamimidoyl]amino]propyl]carbamate
CID 111140721
1-(3-cyclopentylpropyl)-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine;hydroiodide
CID 111141908
ethyl 7-[(N-butyl-N'-methylcarbamimidoyl)amino]heptanoate;hydroiodide
CID 111151917
1-(1,1-dioxothiolan-3-yl)-2-methyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 111141602
ethyl 4-[[N-(5-methoxy-5-oxopentyl)-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111328161
ethyl 7-[[N'-methyl-N-(1-phenylpyrrolidin-3-yl)carbamimidoyl]amino]heptanoate;hydroiodide
CID 111911064

Frequently Asked Questions

What is the IUPAC name of ethyl 7-[[N-(1,1-dioxothiolan-3-yl)-N'-methylcarbamimidoyl]amino]heptanoate;hydroiodide?
The IUPAC name of ethyl 7-[[N-(1,1-dioxothiolan-3-yl)-N'-methylcarbamimidoyl]amino]heptanoate;hydroiodide (CID 111143171) is ethyl 7-[[N-(1,1-dioxothiolan-3-yl)-N'-methylcarbamimidoyl]amino]heptanoate;hydroiodide.
What is the SMILES notation for ethyl 7-[[N-(1,1-dioxothiolan-3-yl)-N'-methylcarbamimidoyl]amino]heptanoate;hydroiodide?
The canonical SMILES for ethyl 7-[[N-(1,1-dioxothiolan-3-yl)-N'-methylcarbamimidoyl]amino]heptanoate;hydroiodide is CCOC(=O)CCCCCCN/C(=N\C)NC1CCS(=O)(=O)C1.I.
What is the InChIKey of ethyl 7-[[N-(1,1-dioxothiolan-3-yl)-N'-methylcarbamimidoyl]amino]heptanoate;hydroiodide?
The InChIKey is ZTSYGRZTVLSAJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29N3O4S.HI/c1-3-22-14(19)8-6-4-5-7-10-17-15(16-2)18-13-9-11-23(20,21)12-13;/h13H,3-12H2,1-2H3,(H2,16,17,18);1H.
What are the key properties of ethyl 7-[[N-(1,1-dioxothiolan-3-yl)-N'-methylcarbamimidoyl]amino]heptanoate;hydroiodide?
ethyl 7-[[N-(1,1-dioxothiolan-3-yl)-N'-methylcarbamimidoyl]amino]heptanoate;hydroiodide has a molecular weight of 475.39 g/mol, XLogP of 1.47, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-[[N-(1,1-dioxothiolan-3-yl)-N'-methylcarbamimidoyl]amino]heptanoate;hydroiodide is sourced from PubChem (CID 111143171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).