4-[6-[3,5-bis[6-[4-[(Z)-N'-hydroxycarbamimidoyl]phenoxy]hexoxy]phenoxy]hexoxy]-N'-hydroxybenzenecarboximidamide;ethane

C47H66N6O9 — CID 142380100

IUPAC4-[6-[3,5-bis[6-[4-[(Z)-N'-hydroxycarbamimidoyl]phenoxy]hexoxy]phenoxy]hexoxy]-N'-hydroxybenzenecarboximidamide;ethane
SMILESCC.N/C(=N\O)c1ccc(OCCCCCCOc2cc(OCCCCCCOc3ccc(/C(N)=N/O)cc3)cc(OCCCCCCOc3ccc(/C(N)=N/O)cc3)c2)cc1
InChIInChI=1S/C45H60N6O9.C2H6/c46-43(49-52)34-13-19-37(20-14-34)55-25-7-1-4-10-28-58-40-31-41(59-29-11-5-2-8-26-56-38-21-15-35(16-22-38)44(47)50-53)33-42(32-40)60-30-12-6-3-9-27-57-39-23-17-36(18-24-39)45(48)51-54;1-2/h13-24,31-33,52-54H,1-12,25-30H2,(H2,46,49)(H2,47,50)(H2,48,51);1-2H3
InChIKeyCRTKZOBXKYNTTO-UHFFFAOYSA-N
MW859.08 g/mol
LogP9.05
Rot. Bonds30

About 4-[6-[3,5-bis[6-[4-[(Z)-N'-hydroxycarbamimidoyl]phenoxy]hexoxy]phenoxy]hexoxy]-N'-hydroxybenzenecarboximidamide;ethane

4-[6-[3,5-bis[6-[4-[(Z)-N'-hydroxycarbamimidoyl]phenoxy]hexoxy]phenoxy]hexoxy]-N'-hydroxybenzenecarboximidamide;ethane (PubChem CID 142380100) has the molecular formula C47H66N6O9 and a molecular weight of 859.08 g/mol. Its IUPAC name is 4-[6-[3,5-bis[6-[4-[(Z)-N'-hydroxycarbamimidoyl]phenoxy]hexoxy]phenoxy]hexoxy]-N'-hydroxybenzenecarboximidamide;ethane.

Molecular Properties

Compound Name4-[6-[3,5-bis[6-[4-[(Z)-N'-hydroxycarbamimidoyl]phenoxy]hexoxy]phenoxy]hexoxy]-N'-hydroxybenzenecarboximidamide;ethane
PubChem CID142380100
Molecular FormulaC47H66N6O9
Molecular Weight859.08 g/mol
Exact Mass858.49
IUPAC Name4-[6-[3,5-bis[6-[4-[(Z)-N'-hydroxycarbamimidoyl]phenoxy]hexoxy]phenoxy]hexoxy]-N'-hydroxybenzenecarboximidamide;ethane
SMILESCC.N/C(=N\O)c1ccc(OCCCCCCOc2cc(OCCCCCCOc3ccc(/C(N)=N/O)cc3)cc(OCCCCCCOc3ccc(/C(N)=N/O)cc3)c2)cc1
InChIInChI=1S/C45H60N6O9.C2H6/c46-43(49-52)34-13-19-37(20-14-34)55-25-7-1-4-10-28-58-40-31-41(59-29-11-5-2-8-26-56-38-21-15-35(16-22-38)44(47)50-53)33-42(32-40)60-30-12-6-3-9-27-57-39-23-17-36(18-24-39)45(48)51-54;1-2/h13-24,31-33,52-54H,1-12,25-30H2,(H2,46,49)(H2,47,50)(H2,48,51);1-2H3
InChIKeyCRTKZOBXKYNTTO-UHFFFAOYSA-N
XLogP9.05
TPSA231.21 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds30
Heavy Atoms62
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500859.08
LogP ≤ 59.05
H-Bond Donors ≤ 56
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'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N'-hydroxy-4-[3-[4-[(Z)-N'-hydroxycarbamimidoyl]phenoxy]propoxy]benzenecarboximidamide
CID 5480201
4-butoxy-N'-hydroxybenzenecarboximidamide
CID 2255598
4-(5-fluoropentoxy)-N'-hydroxybenzenecarboximidamide
CID 114280249
N'-hydroxy-4-(3-methoxypropoxy)benzenecarboximidamide
CID 76883900
N'-hydroxy-4-(2-pentoxyethoxy)benzenecarboximidamide
CID 61299054
formonitrile;4-heptoxy-N'-hydroxybenzenecarboximidamide;1-heptoxy-4-methylbenzene
CID 172920699
N'-hydroxy-4-[[4-(N'-hydroxycarbamimidoyl)phenoxy]methoxy]benzenecarboximidamide
CID 123536479
N'-hydroxy-4-[[4-[(Z)-N'-hydroxycarbamimidoyl]phenoxy]methoxy]benzenecarboximidamide
CID 89475792
N'-hydroxy-4-[2-(2-methoxyethoxy)ethoxy]benzenecarboximidamide
CID 61301378
N'-hydroxy-4-(4,4,4-trifluorobutoxy)benzenecarboximidamide
CID 113326452
4-(4-bromobutoxy)-N'-methylsulfanylbenzenecarboximidamide
CID 144860221
4-[5-[4-[(Z)-N-hydroxy-C-methylcarbonimidoyl]phenoxy]pentoxy]benzenecarboximidamide
CID 59159964

Frequently Asked Questions

What is the IUPAC name of 4-[6-[3,5-bis[6-[4-[(Z)-N'-hydroxycarbamimidoyl]phenoxy]hexoxy]phenoxy]hexoxy]-N'-hydroxybenzenecarboximidamide;ethane?
The IUPAC name of 4-[6-[3,5-bis[6-[4-[(Z)-N'-hydroxycarbamimidoyl]phenoxy]hexoxy]phenoxy]hexoxy]-N'-hydroxybenzenecarboximidamide;ethane (CID 142380100) is 4-[6-[3,5-bis[6-[4-[(Z)-N'-hydroxycarbamimidoyl]phenoxy]hexoxy]phenoxy]hexoxy]-N'-hydroxybenzenecarboximidamide;ethane.
What is the SMILES notation for 4-[6-[3,5-bis[6-[4-[(Z)-N'-hydroxycarbamimidoyl]phenoxy]hexoxy]phenoxy]hexoxy]-N'-hydroxybenzenecarboximidamide;ethane?
The canonical SMILES for 4-[6-[3,5-bis[6-[4-[(Z)-N'-hydroxycarbamimidoyl]phenoxy]hexoxy]phenoxy]hexoxy]-N'-hydroxybenzenecarboximidamide;ethane is CC.N/C(=N\O)c1ccc(OCCCCCCOc2cc(OCCCCCCOc3ccc(/C(N)=N/O)cc3)cc(OCCCCCCOc3ccc(/C(N)=N/O)cc3)c2)cc1.
What is the InChIKey of 4-[6-[3,5-bis[6-[4-[(Z)-N'-hydroxycarbamimidoyl]phenoxy]hexoxy]phenoxy]hexoxy]-N'-hydroxybenzenecarboximidamide;ethane?
The InChIKey is CRTKZOBXKYNTTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H60N6O9.C2H6/c46-43(49-52)34-13-19-37(20-14-34)55-25-7-1-4-10-28-58-40-31-41(59-29-11-5-2-8-26-56-38-21-15-35(16-22-38)44(47)50-53)33-42(32-40)60-30-12-6-3-9-27-57-39-23-17-36(18-24-39)45(48)51-54;1-2/h13-24,31-33,52-54H,1-12,25-30H2,(H2,46,49)(H2,47,50)(H2,48,51);1-2H3.
What are the key properties of 4-[6-[3,5-bis[6-[4-[(Z)-N'-hydroxycarbamimidoyl]phenoxy]hexoxy]phenoxy]hexoxy]-N'-hydroxybenzenecarboximidamide;ethane?
4-[6-[3,5-bis[6-[4-[(Z)-N'-hydroxycarbamimidoyl]phenoxy]hexoxy]phenoxy]hexoxy]-N'-hydroxybenzenecarboximidamide;ethane has a molecular weight of 859.08 g/mol, XLogP of 9.05, 30 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[3,5-bis[6-[4-[(Z)-N'-hydroxycarbamimidoyl]phenoxy]hexoxy]phenoxy]hexoxy]-N'-hydroxybenzenecarboximidamide;ethane is sourced from PubChem (CID 142380100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).