N'-hydroxy-4-[5-[4-(2-methyl-5-propan-2-yl-1,3-thiazol-3-ium-4-yl)phenoxy]pentoxy]benzenecarboximidamide;N'-hydroxy-4-[5-[4-(2-methyl-5-propan-2-yl-1,3-thiazol-4-yl)phenoxy]pentoxy]benzenecarboximidamide;methane

C51H67N6O6S2+ — CID 172986655

IUPACN'-hydroxy-4-[5-[4-(2-methyl-5-propan-2-yl-1,3-thiazol-3-ium-4-yl)phenoxy]pentoxy]benzenecarboximidamide;N'-hydroxy-4-[5-[4-(2-methyl-5-propan-2-yl-1,3-thiazol-4-yl)phenoxy]pentoxy]benzenecarboximidamide;methane
SMILESC.Cc1[nH+]c(-c2ccc(OCCCCCOc3ccc(/C(N)=N/O)cc3)cc2)c(C(C)C)s1.Cc1nc(-c2ccc(OCCCCCOc3ccc(/C(N)=N/O)cc3)cc2)c(C(C)C)s1
InChIInChI=1S/2C25H31N3O3S.CH4/c2*1-17(2)24-23(27-18(3)32-24)19-7-11-21(12-8-19)30-15-5-4-6-16-31-22-13-9-20(10-14-22)25(26)28-29;/h2*7-14,17,29H,4-6,15-16H2,1-3H3,(H2,26,28);1H4/p+1
InChIKeyVZOFTZVUQBBZSW-UHFFFAOYSA-O
MW924.27 g/mol
LogP11.98
Rot. Bonds22

About N'-hydroxy-4-[5-[4-(2-methyl-5-propan-2-yl-1,3-thiazol-3-ium-4-yl)phenoxy]pentoxy]benzenecarboximidamide;N'-hydroxy-4-[5-[4-(2-methyl-5-propan-2-yl-1,3-thiazol-4-yl)phenoxy]pentoxy]benzenecarboximidamide;methane

N'-hydroxy-4-[5-[4-(2-methyl-5-propan-2-yl-1,3-thiazol-3-ium-4-yl)phenoxy]pentoxy]benzenecarboximidamide;N'-hydroxy-4-[5-[4-(2-methyl-5-propan-2-yl-1,3-thiazol-4-yl)phenoxy]pentoxy]benzenecarboximidamide;methane (PubChem CID 172986655) has the molecular formula C51H67N6O6S2+ and a molecular weight of 924.27 g/mol. Its IUPAC name is N'-hydroxy-4-[5-[4-(2-methyl-5-propan-2-yl-1,3-thiazol-3-ium-4-yl)phenoxy]pentoxy]benzenecarboximidamide;N'-hydroxy-4-[5-[4-(2-methyl-5-propan-2-yl-1,3-thiazol-4-yl)phenoxy]pentoxy]benzenecarboximidamide;methane.

Molecular Properties

Compound NameN'-hydroxy-4-[5-[4-(2-methyl-5-propan-2-yl-1,3-thiazol-3-ium-4-yl)phenoxy]pentoxy]benzenecarboximidamide;N'-hydroxy-4-[5-[4-(2-methyl-5-propan-2-yl-1,3-thiazol-4-yl)phenoxy]pentoxy]benzenecarboximidamide;methane
PubChem CID172986655
Molecular FormulaC51H67N6O6S2+
Molecular Weight924.27 g/mol
Exact Mass923.46
IUPAC NameN'-hydroxy-4-[5-[4-(2-methyl-5-propan-2-yl-1,3-thiazol-3-ium-4-yl)phenoxy]pentoxy]benzenecarboximidamide;N'-hydroxy-4-[5-[4-(2-methyl-5-propan-2-yl-1,3-thiazol-4-yl)phenoxy]pentoxy]benzenecarboximidamide;methane
SMILESC.Cc1[nH+]c(-c2ccc(OCCCCCOc3ccc(/C(N)=N/O)cc3)cc2)c(C(C)C)s1.Cc1nc(-c2ccc(OCCCCCOc3ccc(/C(N)=N/O)cc3)cc2)c(C(C)C)s1
InChIInChI=1S/2C25H31N3O3S.CH4/c2*1-17(2)24-23(27-18(3)32-24)19-7-11-21(12-8-19)30-15-5-4-6-16-31-22-13-9-20(10-14-22)25(26)28-29;/h2*7-14,17,29H,4-6,15-16H2,1-3H3,(H2,26,28);1H4/p+1
InChIKeyVZOFTZVUQBBZSW-UHFFFAOYSA-O
XLogP11.98
TPSA181.17 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds22
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500924.27
LogP ≤ 511.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

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': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N'-hydroxy-4-[5-[4-(2-methyl-5-propan-2-yl-1,3-thiazol-3-ium-4-yl)phenoxy]pentoxy]benzenecarboximidamide;N'-hydroxy-4-[5-[4-(2-methyl-5-propan-2-yl-1,3-thiazol-4-yl)phenoxy]pentoxy]benzenecarboximidamide;methane with MolForge

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Related Compounds

ethanesulfonic acid;N'-hydroxy-4-[5-[4-(2-methyl-5-propan-2-yl-1,3-thiazol-4-yl)phenoxy]pentoxy]benzenecarboximidamide
CID 25104254
N'-hydroxy-4-[2-[2-[4-(2-methyl-5-propan-2-yl-1,3-thiazol-4-yl)phenoxy]ethylamino]ethoxy]benzenecarboximidamide
CID 44628260
4-[5-[4-[5-(dimethylamino)-2-methyl-1,3-thiazol-4-yl]phenoxy]pentoxy]-N'-hydroxybenzenecarboximidamide
CID 25182841
2-methyl-4-[4-(5-phenoxypentoxy)phenyl]-5-propan-2-yl-1,3-thiazole
CID 91079540
4-[5-[4-(2-methyl-5-propan-2-yl-1,3-thiazol-4-yl)phenoxy]pentoxy]-N-oxobenzenecarboximidamide
CID 87501248
N'-hydroxy-4-[5-[4-[2-methyl-5-(pyrrolidin-1-ylmethyl)-1,3-thiazol-4-yl]phenoxy]pentoxy]benzenecarboximidamide
CID 25183443
4-[5-[4-[5-[(cyclopropylamino)methyl]-2-methyl-1,3-thiazol-4-yl]phenoxy]pentoxy]-N'-hydroxybenzenecarboximidamide
CID 25183440
N'-hydroxy-4-[5-[4-(2-propan-2-yl-1,3-thiazol-4-yl)phenoxy]pentoxy]benzenecarboximidamide
CID 11561243
N'-hydroxy-4-[5-[4-[2-methyl-5-(2-morpholin-4-ylethyl)-1,3-thiazol-4-yl]phenoxy]pentoxy]benzenecarboximidamide
CID 16678120
N'-hydroxy-3-[[4-(2-methyl-5-propan-2-yl-1,3-thiazol-4-yl)phenoxy]-pentylamino]benzenecarboximidamide
CID 90825786
4-[5-[4-(2-amino-5-butyl-1,3-thiazol-4-yl)phenoxy]pentoxy]-N'-hydroxybenzenecarboximidamide
CID 75058957
4-[5-[4-[5-(cyclopentylmethyl)-2-propan-2-yl-1,3-thiazol-4-yl]phenoxy]pentoxy]-N'-hydroxybenzenecarboximidamide
CID 44628391

Frequently Asked Questions

What is the IUPAC name of N'-hydroxy-4-[5-[4-(2-methyl-5-propan-2-yl-1,3-thiazol-3-ium-4-yl)phenoxy]pentoxy]benzenecarboximidamide;N'-hydroxy-4-[5-[4-(2-methyl-5-propan-2-yl-1,3-thiazol-4-yl)phenoxy]pentoxy]benzenecarboximidamide;methane?
The IUPAC name of N'-hydroxy-4-[5-[4-(2-methyl-5-propan-2-yl-1,3-thiazol-3-ium-4-yl)phenoxy]pentoxy]benzenecarboximidamide;N'-hydroxy-4-[5-[4-(2-methyl-5-propan-2-yl-1,3-thiazol-4-yl)phenoxy]pentoxy]benzenecarboximidamide;methane (CID 172986655) is N'-hydroxy-4-[5-[4-(2-methyl-5-propan-2-yl-1,3-thiazol-3-ium-4-yl)phenoxy]pentoxy]benzenecarboximidamide;N'-hydroxy-4-[5-[4-(2-methyl-5-propan-2-yl-1,3-thiazol-4-yl)phenoxy]pentoxy]benzenecarboximidamide;methane.
What is the SMILES notation for N'-hydroxy-4-[5-[4-(2-methyl-5-propan-2-yl-1,3-thiazol-3-ium-4-yl)phenoxy]pentoxy]benzenecarboximidamide;N'-hydroxy-4-[5-[4-(2-methyl-5-propan-2-yl-1,3-thiazol-4-yl)phenoxy]pentoxy]benzenecarboximidamide;methane?
The canonical SMILES for N'-hydroxy-4-[5-[4-(2-methyl-5-propan-2-yl-1,3-thiazol-3-ium-4-yl)phenoxy]pentoxy]benzenecarboximidamide;N'-hydroxy-4-[5-[4-(2-methyl-5-propan-2-yl-1,3-thiazol-4-yl)phenoxy]pentoxy]benzenecarboximidamide;methane is C.Cc1[nH+]c(-c2ccc(OCCCCCOc3ccc(/C(N)=N/O)cc3)cc2)c(C(C)C)s1.Cc1nc(-c2ccc(OCCCCCOc3ccc(/C(N)=N/O)cc3)cc2)c(C(C)C)s1.
What is the InChIKey of N'-hydroxy-4-[5-[4-(2-methyl-5-propan-2-yl-1,3-thiazol-3-ium-4-yl)phenoxy]pentoxy]benzenecarboximidamide;N'-hydroxy-4-[5-[4-(2-methyl-5-propan-2-yl-1,3-thiazol-4-yl)phenoxy]pentoxy]benzenecarboximidamide;methane?
The InChIKey is VZOFTZVUQBBZSW-UHFFFAOYSA-O. The full InChI is InChI=1S/2C25H31N3O3S.CH4/c2*1-17(2)24-23(27-18(3)32-24)19-7-11-21(12-8-19)30-15-5-4-6-16-31-22-13-9-20(10-14-22)25(26)28-29;/h2*7-14,17,29H,4-6,15-16H2,1-3H3,(H2,26,28);1H4/p+1.
What are the key properties of N'-hydroxy-4-[5-[4-(2-methyl-5-propan-2-yl-1,3-thiazol-3-ium-4-yl)phenoxy]pentoxy]benzenecarboximidamide;N'-hydroxy-4-[5-[4-(2-methyl-5-propan-2-yl-1,3-thiazol-4-yl)phenoxy]pentoxy]benzenecarboximidamide;methane?
N'-hydroxy-4-[5-[4-(2-methyl-5-propan-2-yl-1,3-thiazol-3-ium-4-yl)phenoxy]pentoxy]benzenecarboximidamide;N'-hydroxy-4-[5-[4-(2-methyl-5-propan-2-yl-1,3-thiazol-4-yl)phenoxy]pentoxy]benzenecarboximidamide;methane has a molecular weight of 924.27 g/mol, XLogP of 11.98, 22 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-4-[5-[4-(2-methyl-5-propan-2-yl-1,3-thiazol-3-ium-4-yl)phenoxy]pentoxy]benzenecarboximidamide;N'-hydroxy-4-[5-[4-(2-methyl-5-propan-2-yl-1,3-thiazol-4-yl)phenoxy]pentoxy]benzenecarboximidamide;methane is sourced from PubChem (CID 172986655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).