bis(N-[[(E)-2-acetamidoethylideneamino]oxymethyl]-3-[3-[1,3-bis(2-methylbutoxy)propan-2-yloxy]propylsulfanyl]propanamide);bis(N-[(2Z)-2-[4-(2-methylbutoxy)butoxyimino]ethyl]acetamide);tris(N-[(2E)-2-(2-methylbutoxymethoxyimino)ethyl]acetamide)

C104H206N16O27S2 — CID 172975295

IUPACbis(N-[[(E)-2-acetamidoethylideneamino]oxymethyl]-3-[3-[1,3-bis(2-methylbutoxy)propan-2-yloxy]propylsulfanyl]propanamide);bis(N-[(2Z)-2-[4-(2-methylbutoxy)butoxyimino]ethyl]acetamide);tris(N-[(2E)-2-(2-methylbutoxymethoxyimino)ethyl]acetamide)
SMILESCCC(C)COCC(COCC(C)CC)OCCCSCCC(=O)NCO/N=C/CNC(C)=O.CCC(C)COCC(COCC(C)CC)OCCCSCCC(=O)NCO/N=C/CNC(C)=O.CCC(C)COCCCCO/N=C\CNC(C)=O.CCC(C)COCCCCO/N=C\CNC(C)=O.CCC(C)COCO/N=C/CNC(C)=O.CCC(C)COCO/N=C/CNC(C)=O.CCC(C)COCO/N=C/CNC(C)=O
InChIInChI=1S/2C24H47N3O6S.2C13H26N2O3.3C10H20N2O3/c2*1-6-20(3)15-30-17-23(18-31-16-21(4)7-2)32-12-8-13-34-14-9-24(29)26-19-33-27-11-10-25-22(5)28;2*1-4-12(2)11-17-9-5-6-10-18-15-8-7-14-13(3)16;3*1-4-9(2)7-14-8-15-12-6-5-11-10(3)13/h2*11,20-21,23H,6-10,12-19H2,1-5H3,(H,25,28)(H,26,29);2*8,12H,4-7,9-11H2,1-3H3,(H,14,16);3*6,9H,4-5,7-8H2,1-3H3,(H,11,13)/b2*27-11+;2*15-8-;3*12-6+
InChIKeySQMPSRLKSZAMTN-JEFHXMOQSA-N
MW2177.01 g/mol
LogP13.82
Rot. Bonds92

About bis(N-[[(E)-2-acetamidoethylideneamino]oxymethyl]-3-[3-[1,3-bis(2-methylbutoxy)propan-2-yloxy]propylsulfanyl]propanamide);bis(N-[(2Z)-2-[4-(2-methylbutoxy)butoxyimino]ethyl]acetamide);tris(N-[(2E)-2-(2-methylbutoxymethoxyimino)ethyl]acetamide)

bis(N-[[(E)-2-acetamidoethylideneamino]oxymethyl]-3-[3-[1,3-bis(2-methylbutoxy)propan-2-yloxy]propylsulfanyl]propanamide);bis(N-[(2Z)-2-[4-(2-methylbutoxy)butoxyimino]ethyl]acetamide);tris(N-[(2E)-2-(2-methylbutoxymethoxyimino)ethyl]acetamide) (PubChem CID 172975295) has the molecular formula C104H206N16O27S2 and a molecular weight of 2177.01 g/mol. Its IUPAC name is bis(N-[[(E)-2-acetamidoethylideneamino]oxymethyl]-3-[3-[1,3-bis(2-methylbutoxy)propan-2-yloxy]propylsulfanyl]propanamide);bis(N-[(2Z)-2-[4-(2-methylbutoxy)butoxyimino]ethyl]acetamide);tris(N-[(2E)-2-(2-methylbutoxymethoxyimino)ethyl]acetamide).

Molecular Properties

Compound Namebis(N-[[(E)-2-acetamidoethylideneamino]oxymethyl]-3-[3-[1,3-bis(2-methylbutoxy)propan-2-yloxy]propylsulfanyl]propanamide);bis(N-[(2Z)-2-[4-(2-methylbutoxy)butoxyimino]ethyl]acetamide);tris(N-[(2E)-2-(2-methylbutoxymethoxyimino)ethyl]acetamide)
PubChem CID172975295
Molecular FormulaC104H206N16O27S2
Molecular Weight2177.01 g/mol
Exact Mass2175.47
IUPAC Namebis(N-[[(E)-2-acetamidoethylideneamino]oxymethyl]-3-[3-[1,3-bis(2-methylbutoxy)propan-2-yloxy]propylsulfanyl]propanamide);bis(N-[(2Z)-2-[4-(2-methylbutoxy)butoxyimino]ethyl]acetamide);tris(N-[(2E)-2-(2-methylbutoxymethoxyimino)ethyl]acetamide)
SMILESCCC(C)COCC(COCC(C)CC)OCCCSCCC(=O)NCO/N=C/CNC(C)=O.CCC(C)COCC(COCC(C)CC)OCCCSCCC(=O)NCO/N=C/CNC(C)=O.CCC(C)COCCCCO/N=C\CNC(C)=O.CCC(C)COCCCCO/N=C\CNC(C)=O.CCC(C)COCO/N=C/CNC(C)=O.CCC(C)COCO/N=C/CNC(C)=O.CCC(C)COCO/N=C/CNC(C)=O
InChIInChI=1S/2C24H47N3O6S.2C13H26N2O3.3C10H20N2O3/c2*1-6-20(3)15-30-17-23(18-31-16-21(4)7-2)32-12-8-13-34-14-9-24(29)26-19-33-27-11-10-25-22(5)28;2*1-4-12(2)11-17-9-5-6-10-18-15-8-7-14-13(3)16;3*1-4-9(2)7-14-8-15-12-6-5-11-10(3)13/h2*11,20-21,23H,6-10,12-19H2,1-5H3,(H,25,28)(H,26,29);2*8,12H,4-7,9-11H2,1-3H3,(H,14,16);3*6,9H,4-5,7-8H2,1-3H3,(H,11,13)/b2*27-11+;2*15-8-;3*12-6+
InChIKeySQMPSRLKSZAMTN-JEFHXMOQSA-N
XLogP13.82
TPSA514.56 Ų
H-Bond Donors9
H-Bond Acceptors36
Rotatable Bonds92
Heavy Atoms149
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002177.01
LogP ≤ 513.82
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1036

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze bis(N-[[(E)-2-acetamidoethylideneamino]oxymethyl]-3-[3-[1,3-bis(2-methylbutoxy)propan-2-yloxy]propylsulfanyl]propanamide);bis(N-[(2Z)-2-[4-(2-methylbutoxy)butoxyimino]ethyl]acetamide);tris(N-[(2E)-2-(2-methylbutoxymethoxyimino)ethyl]acetamide) with MolForge

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Related Compounds

N-[5-(2-methylbutoxy)pentyl]-N'-[[(E)-2-oxopropylideneamino]oxymethyl]butanediamide
CID 59766528
3-[3-[1,3-bis(2-methylbutoxy)propan-2-yloxy]propylsulfanyl]-N-ethylpropanamide;1-ethoxy-2-methylbutane;N-ethyl-N'-[5-(2-methylbutoxy)pentyl]butanediamide;methyl acetate;N-[2-(2-methylbutoxy)ethyl]propanamide;1-(2-methylbutoxy)pentane;2-methylbutyl N-ethylcarbamate;methyl propanoate
CID 158039419
[2-[4-[4-[(Z)-2-[[(4S)-4-acetamido-5-(methylamino)-5-oxopentanoyl]amino]ethylideneamino]oxybutylamino]-4-oxobutoxy]-3-acetyloxypropyl] acetate
CID 91485103
(2S)-2-acetamido-N-methyl-N'-[(2Z)-2-[4-(pentanoylamino)butoxyimino]ethyl]pentanediamide
CID 91134427
tert-butyl N-[2-[3-(2,3-dioctadecoxypropylsulfanyl)propanoylamino]ethyl]carbamate
CID 10581319
3-[3-[1,3-bis(2-methylbutoxy)propan-2-yloxy]propylsulfanyl]-N-ethylpropanamide;1-ethoxy-2-methylbutane;N-ethyl-N'-[5-(2-methylbutoxy)pentyl]butanediamide;N-(2-methoxyethyl)propanamide;1-methoxypropane;methyl acetate;N-[2-(2-methylbutoxy)ethyl]propanamide;1-(2-methylbutoxy)pentane;2-methylbutyl N-ethylcarbamate;[3-(methylcarbamoyloxy)-2-(2-oxopropoxy)propyl] N-methylcarbamate;methyl N-[7-(methoxycarbonylamino)-2-oxoheptan-3-yl]carbamate
CID 158398682
N-(3-butoxy-2-methylpropyl)acetamide
CID 134356705
[(2R)-2,3-dioctadecoxypropyl] N-[6-(3-methylbutylamino)-6-oxohexyl]carbamate
CID 90248241
2-[1,3-bis(1,3-dimethoxypropan-2-yloxy)propan-2-yloxy]-N-[4-[(Z)-2-(prop-1-en-2-ylamino)ethylideneamino]oxybutyl]acetamide
CID 59687886
[3-acetyloxy-2-[4-(2-butoxyethylamino)-4-oxobutoxy]propyl] acetate
CID 59435480
N-(3-hydroxy-2-pentoxypropyl)hexanamide
CID 11832137
2,3-didecoxypropyl decanoate
CID 87344729

Frequently Asked Questions

What is the IUPAC name of bis(N-[[(E)-2-acetamidoethylideneamino]oxymethyl]-3-[3-[1,3-bis(2-methylbutoxy)propan-2-yloxy]propylsulfanyl]propanamide);bis(N-[(2Z)-2-[4-(2-methylbutoxy)butoxyimino]ethyl]acetamide);tris(N-[(2E)-2-(2-methylbutoxymethoxyimino)ethyl]acetamide)?
The IUPAC name of bis(N-[[(E)-2-acetamidoethylideneamino]oxymethyl]-3-[3-[1,3-bis(2-methylbutoxy)propan-2-yloxy]propylsulfanyl]propanamide);bis(N-[(2Z)-2-[4-(2-methylbutoxy)butoxyimino]ethyl]acetamide);tris(N-[(2E)-2-(2-methylbutoxymethoxyimino)ethyl]acetamide) (CID 172975295) is bis(N-[[(E)-2-acetamidoethylideneamino]oxymethyl]-3-[3-[1,3-bis(2-methylbutoxy)propan-2-yloxy]propylsulfanyl]propanamide);bis(N-[(2Z)-2-[4-(2-methylbutoxy)butoxyimino]ethyl]acetamide);tris(N-[(2E)-2-(2-methylbutoxymethoxyimino)ethyl]acetamide).
What is the SMILES notation for bis(N-[[(E)-2-acetamidoethylideneamino]oxymethyl]-3-[3-[1,3-bis(2-methylbutoxy)propan-2-yloxy]propylsulfanyl]propanamide);bis(N-[(2Z)-2-[4-(2-methylbutoxy)butoxyimino]ethyl]acetamide);tris(N-[(2E)-2-(2-methylbutoxymethoxyimino)ethyl]acetamide)?
The canonical SMILES for bis(N-[[(E)-2-acetamidoethylideneamino]oxymethyl]-3-[3-[1,3-bis(2-methylbutoxy)propan-2-yloxy]propylsulfanyl]propanamide);bis(N-[(2Z)-2-[4-(2-methylbutoxy)butoxyimino]ethyl]acetamide);tris(N-[(2E)-2-(2-methylbutoxymethoxyimino)ethyl]acetamide) is CCC(C)COCC(COCC(C)CC)OCCCSCCC(=O)NCO/N=C/CNC(C)=O.CCC(C)COCC(COCC(C)CC)OCCCSCCC(=O)NCO/N=C/CNC(C)=O.CCC(C)COCCCCO/N=C\CNC(C)=O.CCC(C)COCCCCO/N=C\CNC(C)=O.CCC(C)COCO/N=C/CNC(C)=O.CCC(C)COCO/N=C/CNC(C)=O.CCC(C)COCO/N=C/CNC(C)=O.
What is the InChIKey of bis(N-[[(E)-2-acetamidoethylideneamino]oxymethyl]-3-[3-[1,3-bis(2-methylbutoxy)propan-2-yloxy]propylsulfanyl]propanamide);bis(N-[(2Z)-2-[4-(2-methylbutoxy)butoxyimino]ethyl]acetamide);tris(N-[(2E)-2-(2-methylbutoxymethoxyimino)ethyl]acetamide)?
The InChIKey is SQMPSRLKSZAMTN-JEFHXMOQSA-N. The full InChI is InChI=1S/2C24H47N3O6S.2C13H26N2O3.3C10H20N2O3/c2*1-6-20(3)15-30-17-23(18-31-16-21(4)7-2)32-12-8-13-34-14-9-24(29)26-19-33-27-11-10-25-22(5)28;2*1-4-12(2)11-17-9-5-6-10-18-15-8-7-14-13(3)16;3*1-4-9(2)7-14-8-15-12-6-5-11-10(3)13/h2*11,20-21,23H,6-10,12-19H2,1-5H3,(H,25,28)(H,26,29);2*8,12H,4-7,9-11H2,1-3H3,(H,14,16);3*6,9H,4-5,7-8H2,1-3H3,(H,11,13)/b2*27-11+;2*15-8-;3*12-6+.
What are the key properties of bis(N-[[(E)-2-acetamidoethylideneamino]oxymethyl]-3-[3-[1,3-bis(2-methylbutoxy)propan-2-yloxy]propylsulfanyl]propanamide);bis(N-[(2Z)-2-[4-(2-methylbutoxy)butoxyimino]ethyl]acetamide);tris(N-[(2E)-2-(2-methylbutoxymethoxyimino)ethyl]acetamide)?
bis(N-[[(E)-2-acetamidoethylideneamino]oxymethyl]-3-[3-[1,3-bis(2-methylbutoxy)propan-2-yloxy]propylsulfanyl]propanamide);bis(N-[(2Z)-2-[4-(2-methylbutoxy)butoxyimino]ethyl]acetamide);tris(N-[(2E)-2-(2-methylbutoxymethoxyimino)ethyl]acetamide) has a molecular weight of 2177.01 g/mol, XLogP of 13.82, 92 rotatable bonds, 9 hydrogen bond donors, and 36 hydrogen bond acceptors.
Where does this data come from?
All data for bis(N-[[(E)-2-acetamidoethylideneamino]oxymethyl]-3-[3-[1,3-bis(2-methylbutoxy)propan-2-yloxy]propylsulfanyl]propanamide);bis(N-[(2Z)-2-[4-(2-methylbutoxy)butoxyimino]ethyl]acetamide);tris(N-[(2E)-2-(2-methylbutoxymethoxyimino)ethyl]acetamide) is sourced from PubChem (CID 172975295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).