methane;methyl N'-[7-(3-methylbutanoylamino)heptyl]carbamimidate;methyl 6-(3-methylbutanoylamino)hexanimidate;methyl 8-(3-methylbutanoylamino)octanimidate;methyl N'-[5-(3-methylbutanoylamino)pentyl]carbamimidate

C53H110N10O8 — CID 158185716

IUPACmethane;methyl N'-[7-(3-methylbutanoylamino)heptyl]carbamimidate;methyl 6-(3-methylbutanoylamino)hexanimidate;methyl 8-(3-methylbutanoylamino)octanimidate;methyl N'-[5-(3-methylbutanoylamino)pentyl]carbamimidate
SMILESC.CO/C(N)=N\CCCCCCCNC(=O)CC(C)C.CO/C(N)=N\CCCCCNC(=O)CC(C)C.[H]/N=C(/CCCCCCCNC(=O)CC(C)C)OC.[H]/N=C(/CCCCCNC(=O)CC(C)C)OC
InChIInChI=1S/C14H29N3O2.C14H28N2O2.C12H25N3O2.C12H24N2O2.CH4/c1-12(2)11-13(18)16-9-7-5-4-6-8-10-17-14(15)19-3;1-12(2)11-14(17)16-10-8-6-4-5-7-9-13(15)18-3;1-10(2)9-11(16)14-7-5-4-6-8-15-12(13)17-3;1-10(2)9-12(15)14-8-6-4-5-7-11(13)16-3;/h12H,4-11H2,1-3H3,(H2,15,17)(H,16,18);12,15H,4-11H2,1-3H3,(H,16,17);10H,4-9H2,1-3H3,(H2,13,15)(H,14,16);10,13H,4-9H2,1-3H3,(H,14,15);1H4/b;15-13-;;13-11-;
InChIKeyFZCOKYOQNIQPIK-LYKUQQNJSA-N
MW1015.52 g/mol
LogP9.42
Rot. Bonds36

About methane;methyl N'-[7-(3-methylbutanoylamino)heptyl]carbamimidate;methyl 6-(3-methylbutanoylamino)hexanimidate;methyl 8-(3-methylbutanoylamino)octanimidate;methyl N'-[5-(3-methylbutanoylamino)pentyl]carbamimidate

methane;methyl N'-[7-(3-methylbutanoylamino)heptyl]carbamimidate;methyl 6-(3-methylbutanoylamino)hexanimidate;methyl 8-(3-methylbutanoylamino)octanimidate;methyl N'-[5-(3-methylbutanoylamino)pentyl]carbamimidate (PubChem CID 158185716) has the molecular formula C53H110N10O8 and a molecular weight of 1015.52 g/mol. Its IUPAC name is methane;methyl N'-[7-(3-methylbutanoylamino)heptyl]carbamimidate;methyl 6-(3-methylbutanoylamino)hexanimidate;methyl 8-(3-methylbutanoylamino)octanimidate;methyl N'-[5-(3-methylbutanoylamino)pentyl]carbamimidate.

Molecular Properties

Compound Namemethane;methyl N'-[7-(3-methylbutanoylamino)heptyl]carbamimidate;methyl 6-(3-methylbutanoylamino)hexanimidate;methyl 8-(3-methylbutanoylamino)octanimidate;methyl N'-[5-(3-methylbutanoylamino)pentyl]carbamimidate
PubChem CID158185716
Molecular FormulaC53H110N10O8
Molecular Weight1015.52 g/mol
Exact Mass1014.85
IUPAC Namemethane;methyl N'-[7-(3-methylbutanoylamino)heptyl]carbamimidate;methyl 6-(3-methylbutanoylamino)hexanimidate;methyl 8-(3-methylbutanoylamino)octanimidate;methyl N'-[5-(3-methylbutanoylamino)pentyl]carbamimidate
SMILESC.CO/C(N)=N\CCCCCCCNC(=O)CC(C)C.CO/C(N)=N\CCCCCNC(=O)CC(C)C.[H]/N=C(/CCCCCCCNC(=O)CC(C)C)OC.[H]/N=C(/CCCCCNC(=O)CC(C)C)OC
InChIInChI=1S/C14H29N3O2.C14H28N2O2.C12H25N3O2.C12H24N2O2.CH4/c1-12(2)11-13(18)16-9-7-5-4-6-8-10-17-14(15)19-3;1-12(2)11-14(17)16-10-8-6-4-5-7-9-13(15)18-3;1-10(2)9-11(16)14-7-5-4-6-8-15-12(13)17-3;1-10(2)9-12(15)14-8-6-4-5-7-11(13)16-3;/h12H,4-11H2,1-3H3,(H2,15,17)(H,16,18);12,15H,4-11H2,1-3H3,(H,16,17);10H,4-9H2,1-3H3,(H2,13,15)(H,14,16);10,13H,4-9H2,1-3H3,(H,14,15);1H4/b;15-13-;;13-11-;
InChIKeyFZCOKYOQNIQPIK-LYKUQQNJSA-N
XLogP9.42
TPSA277.78 Ų
H-Bond Donors8
H-Bond Acceptors12
Rotatable Bonds36
Heavy Atoms71
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001015.52
LogP ≤ 59.42
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1012

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'}

Analyze methane;methyl N'-[7-(3-methylbutanoylamino)heptyl]carbamimidate;methyl 6-(3-methylbutanoylamino)hexanimidate;methyl 8-(3-methylbutanoylamino)octanimidate;methyl N'-[5-(3-methylbutanoylamino)pentyl]carbamimidate with MolForge

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Related Compounds

3-methyl-N-[6-(3-methylbutanoylamino)hexyl]butanamide
CID 3609868
3-methyl-N-(10-oxoundecyl)butanamide
CID 167541538
N-(4-azidobutyl)-3-methylbutanamide
CID 106386682
methyl 8-imino-8-methoxyoctanoate;hydrochloride
CID 87545938
(5S)-N-(7-amino-7-oxoheptyl)-3-methoxy-4,5-dimethylheptanamide
CID 163255331
N-(3-aminopropyl)-3-methylbutanamide
CID 23588483
N-[5-(diaminomethylideneamino)pentyl]docosanamide
CID 135363931
N-[3-(ethylamino)propyl]-9-(3-methylbutanoylamino)nonanamide;propane
CID 168958672
N-[2-[(2-methoxyacetyl)amino]ethyl]-3-methylbutanamide
CID 108538544
N-[2-(3-methylbutanoylamino)ethyl]dodecanamide
CID 90261922
(2S,3R,4S,5R)-N,N'-bis(2-aminoethyl)-2,3,4,5-tetrahydroxyhexanediamide;(2R,3S,4R,5S)-N-[2-[[1,8-diamino-8-[2-(methylamino)ethylimino]octylidene]amino]ethyl]-2,3,4,5-tetrahydroxy-N'-methylhexanediamide;dimethyl octanediimidate;dihydrochloride
CID 159321706
3-methyl-N-[6-[2-(3-oxobutoxy)ethoxy]hexyl]butanamide
CID 154642812

Frequently Asked Questions

What is the IUPAC name of methane;methyl N'-[7-(3-methylbutanoylamino)heptyl]carbamimidate;methyl 6-(3-methylbutanoylamino)hexanimidate;methyl 8-(3-methylbutanoylamino)octanimidate;methyl N'-[5-(3-methylbutanoylamino)pentyl]carbamimidate?
The IUPAC name of methane;methyl N'-[7-(3-methylbutanoylamino)heptyl]carbamimidate;methyl 6-(3-methylbutanoylamino)hexanimidate;methyl 8-(3-methylbutanoylamino)octanimidate;methyl N'-[5-(3-methylbutanoylamino)pentyl]carbamimidate (CID 158185716) is methane;methyl N'-[7-(3-methylbutanoylamino)heptyl]carbamimidate;methyl 6-(3-methylbutanoylamino)hexanimidate;methyl 8-(3-methylbutanoylamino)octanimidate;methyl N'-[5-(3-methylbutanoylamino)pentyl]carbamimidate.
What is the SMILES notation for methane;methyl N'-[7-(3-methylbutanoylamino)heptyl]carbamimidate;methyl 6-(3-methylbutanoylamino)hexanimidate;methyl 8-(3-methylbutanoylamino)octanimidate;methyl N'-[5-(3-methylbutanoylamino)pentyl]carbamimidate?
The canonical SMILES for methane;methyl N'-[7-(3-methylbutanoylamino)heptyl]carbamimidate;methyl 6-(3-methylbutanoylamino)hexanimidate;methyl 8-(3-methylbutanoylamino)octanimidate;methyl N'-[5-(3-methylbutanoylamino)pentyl]carbamimidate is C.CO/C(N)=N\CCCCCCCNC(=O)CC(C)C.CO/C(N)=N\CCCCCNC(=O)CC(C)C.[H]/N=C(/CCCCCCCNC(=O)CC(C)C)OC.[H]/N=C(/CCCCCNC(=O)CC(C)C)OC.
What is the InChIKey of methane;methyl N'-[7-(3-methylbutanoylamino)heptyl]carbamimidate;methyl 6-(3-methylbutanoylamino)hexanimidate;methyl 8-(3-methylbutanoylamino)octanimidate;methyl N'-[5-(3-methylbutanoylamino)pentyl]carbamimidate?
The InChIKey is FZCOKYOQNIQPIK-LYKUQQNJSA-N. The full InChI is InChI=1S/C14H29N3O2.C14H28N2O2.C12H25N3O2.C12H24N2O2.CH4/c1-12(2)11-13(18)16-9-7-5-4-6-8-10-17-14(15)19-3;1-12(2)11-14(17)16-10-8-6-4-5-7-9-13(15)18-3;1-10(2)9-11(16)14-7-5-4-6-8-15-12(13)17-3;1-10(2)9-12(15)14-8-6-4-5-7-11(13)16-3;/h12H,4-11H2,1-3H3,(H2,15,17)(H,16,18);12,15H,4-11H2,1-3H3,(H,16,17);10H,4-9H2,1-3H3,(H2,13,15)(H,14,16);10,13H,4-9H2,1-3H3,(H,14,15);1H4/b;15-13-;;13-11-;.
What are the key properties of methane;methyl N'-[7-(3-methylbutanoylamino)heptyl]carbamimidate;methyl 6-(3-methylbutanoylamino)hexanimidate;methyl 8-(3-methylbutanoylamino)octanimidate;methyl N'-[5-(3-methylbutanoylamino)pentyl]carbamimidate?
methane;methyl N'-[7-(3-methylbutanoylamino)heptyl]carbamimidate;methyl 6-(3-methylbutanoylamino)hexanimidate;methyl 8-(3-methylbutanoylamino)octanimidate;methyl N'-[5-(3-methylbutanoylamino)pentyl]carbamimidate has a molecular weight of 1015.52 g/mol, XLogP of 9.42, 36 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for methane;methyl N'-[7-(3-methylbutanoylamino)heptyl]carbamimidate;methyl 6-(3-methylbutanoylamino)hexanimidate;methyl 8-(3-methylbutanoylamino)octanimidate;methyl N'-[5-(3-methylbutanoylamino)pentyl]carbamimidate is sourced from PubChem (CID 158185716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).