ethyl 2-(dimethylaminomethylideneamino)-4-[[3-(dimethylaminomethylideneamino)-4-ethoxy-4-oxobutyl]disulfanyl]butanoate

C18H34N4O4S2 — CID 91735196

IUPACethyl 2-(dimethylaminomethylideneamino)-4-[[3-(dimethylaminomethylideneamino)-4-ethoxy-4-oxobutyl]disulfanyl]butanoate
SMILESCCOC(=O)C(CCSSCCC(/N=C/N(C)C)C(=O)OCC)/N=C/N(C)C
InChIInChI=1S/C18H34N4O4S2/c1-7-25-17(23)15(19-13-21(3)4)9-11-27-28-12-10-16(18(24)26-8-2)20-14-22(5)6/h13-16H,7-12H2,1-6H3/b19-13+,20-14+
InChIKeyLIEFWTZUPFGZTD-IWGRKNQJSA-N
MW434.63 g/mol
LogP2.19
Rot. Bonds15

About ethyl 2-(dimethylaminomethylideneamino)-4-[[3-(dimethylaminomethylideneamino)-4-ethoxy-4-oxobutyl]disulfanyl]butanoate

ethyl 2-(dimethylaminomethylideneamino)-4-[[3-(dimethylaminomethylideneamino)-4-ethoxy-4-oxobutyl]disulfanyl]butanoate (PubChem CID 91735196) has the molecular formula C18H34N4O4S2 and a molecular weight of 434.63 g/mol. Its IUPAC name is ethyl 2-(dimethylaminomethylideneamino)-4-[[3-(dimethylaminomethylideneamino)-4-ethoxy-4-oxobutyl]disulfanyl]butanoate.

Molecular Properties

Compound Nameethyl 2-(dimethylaminomethylideneamino)-4-[[3-(dimethylaminomethylideneamino)-4-ethoxy-4-oxobutyl]disulfanyl]butanoate
PubChem CID91735196
Molecular FormulaC18H34N4O4S2
Molecular Weight434.63 g/mol
Exact Mass434.20
IUPAC Nameethyl 2-(dimethylaminomethylideneamino)-4-[[3-(dimethylaminomethylideneamino)-4-ethoxy-4-oxobutyl]disulfanyl]butanoate
SMILESCCOC(=O)C(CCSSCCC(/N=C/N(C)C)C(=O)OCC)/N=C/N(C)C
InChIInChI=1S/C18H34N4O4S2/c1-7-25-17(23)15(19-13-21(3)4)9-11-27-28-12-10-16(18(24)26-8-2)20-14-22(5)6/h13-16H,7-12H2,1-6H3/b19-13+,20-14+
InChIKeyLIEFWTZUPFGZTD-IWGRKNQJSA-N
XLogP2.19
TPSA83.80 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.63
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N,N-dimethyl-N'-pentan-2-ylmethanimidamide
CID 130771700
diethyl 2,3-bis(dimethylamino)butanedioate
CID 13493507
ethyl N-(dimethylaminomethylideneamino)carbamate
CID 54558834
ethyl 2-nitrosoheptanoate
CID 54348617
diethyl 2,3-bis(2-methylpropoxy)butanedioate
CID 139989441
ethyl 2-[(E)-dimethylaminomethylideneamino]oxyacetate
CID 91695688
ethyl 2-isocyanatohexanoate
CID 86762632
ethyl (2S)-2-[bis(prop-2-enyl)amino]-4-methylsulfanylbutanoate
CID 126494805
diethyl 2-[5-(dimethylamino)pent-1-en-3-yl]propanedioate
CID 10564051
ethyl 2-[methyl(1-methylsulfanylbutan-2-yl)amino]pentanoate
CID 112661499
2-amino-4-methylsulfanylbutanoic acid;ethoxyethane
CID 141375461
butyl (2S)-2-amino-4-[[(3S)-3-amino-4-butoxy-4-oxobutyl]disulfanyl]butanoate
CID 10429890

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(dimethylaminomethylideneamino)-4-[[3-(dimethylaminomethylideneamino)-4-ethoxy-4-oxobutyl]disulfanyl]butanoate?
The IUPAC name of ethyl 2-(dimethylaminomethylideneamino)-4-[[3-(dimethylaminomethylideneamino)-4-ethoxy-4-oxobutyl]disulfanyl]butanoate (CID 91735196) is ethyl 2-(dimethylaminomethylideneamino)-4-[[3-(dimethylaminomethylideneamino)-4-ethoxy-4-oxobutyl]disulfanyl]butanoate.
What is the SMILES notation for ethyl 2-(dimethylaminomethylideneamino)-4-[[3-(dimethylaminomethylideneamino)-4-ethoxy-4-oxobutyl]disulfanyl]butanoate?
The canonical SMILES for ethyl 2-(dimethylaminomethylideneamino)-4-[[3-(dimethylaminomethylideneamino)-4-ethoxy-4-oxobutyl]disulfanyl]butanoate is CCOC(=O)C(CCSSCCC(/N=C/N(C)C)C(=O)OCC)/N=C/N(C)C.
What is the InChIKey of ethyl 2-(dimethylaminomethylideneamino)-4-[[3-(dimethylaminomethylideneamino)-4-ethoxy-4-oxobutyl]disulfanyl]butanoate?
The InChIKey is LIEFWTZUPFGZTD-IWGRKNQJSA-N. The full InChI is InChI=1S/C18H34N4O4S2/c1-7-25-17(23)15(19-13-21(3)4)9-11-27-28-12-10-16(18(24)26-8-2)20-14-22(5)6/h13-16H,7-12H2,1-6H3/b19-13+,20-14+.
What are the key properties of ethyl 2-(dimethylaminomethylideneamino)-4-[[3-(dimethylaminomethylideneamino)-4-ethoxy-4-oxobutyl]disulfanyl]butanoate?
ethyl 2-(dimethylaminomethylideneamino)-4-[[3-(dimethylaminomethylideneamino)-4-ethoxy-4-oxobutyl]disulfanyl]butanoate has a molecular weight of 434.63 g/mol, XLogP of 2.19, 15 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(dimethylaminomethylideneamino)-4-[[3-(dimethylaminomethylideneamino)-4-ethoxy-4-oxobutyl]disulfanyl]butanoate is sourced from PubChem (CID 91735196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).