formonitrile;4-heptoxy-N'-hydroxybenzenecarboximidamide;1-heptoxy-4-methylbenzene

C29H45N3O3 — CID 172920699

IUPACformonitrile;4-heptoxy-N'-hydroxybenzenecarboximidamide;1-heptoxy-4-methylbenzene
SMILESC#N.CCCCCCCOc1ccc(/C(N)=N/O)cc1.CCCCCCCOc1ccc(C)cc1
InChIInChI=1S/C14H22N2O2.C14H22O.CHN/c1-2-3-4-5-6-11-18-13-9-7-12(8-10-13)14(15)16-17;1-3-4-5-6-7-12-15-14-10-8-13(2)9-11-14;1-2/h7-10,17H,2-6,11H2,1H3,(H2,15,16);8-11H,3-7,12H2,1-2H3;1H
InChIKeySAFJSWVHMBJQPR-UHFFFAOYSA-N
MW483.70 g/mol
LogP7.61
Rot. Bonds15

About formonitrile;4-heptoxy-N'-hydroxybenzenecarboximidamide;1-heptoxy-4-methylbenzene

formonitrile;4-heptoxy-N'-hydroxybenzenecarboximidamide;1-heptoxy-4-methylbenzene (PubChem CID 172920699) has the molecular formula C29H45N3O3 and a molecular weight of 483.70 g/mol. Its IUPAC name is formonitrile;4-heptoxy-N'-hydroxybenzenecarboximidamide;1-heptoxy-4-methylbenzene.

Molecular Properties

Compound Nameformonitrile;4-heptoxy-N'-hydroxybenzenecarboximidamide;1-heptoxy-4-methylbenzene
PubChem CID172920699
Molecular FormulaC29H45N3O3
Molecular Weight483.70 g/mol
Exact Mass483.35
IUPAC Nameformonitrile;4-heptoxy-N'-hydroxybenzenecarboximidamide;1-heptoxy-4-methylbenzene
SMILESC#N.CCCCCCCOc1ccc(/C(N)=N/O)cc1.CCCCCCCOc1ccc(C)cc1
InChIInChI=1S/C14H22N2O2.C14H22O.CHN/c1-2-3-4-5-6-11-18-13-9-7-12(8-10-13)14(15)16-17;1-3-4-5-6-7-12-15-14-10-8-13(2)9-11-14;1-2/h7-10,17H,2-6,11H2,1H3,(H2,15,16);8-11H,3-7,12H2,1-2H3;1H
InChIKeySAFJSWVHMBJQPR-UHFFFAOYSA-N
XLogP7.61
TPSA100.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.70
LogP ≤ 57.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

4-butoxy-N'-hydroxybenzenecarboximidamide
CID 2255598
N'-hydroxy-4-(2-pentoxyethoxy)benzenecarboximidamide
CID 61299054
4-[6-[3,5-bis[6-[4-[(Z)-N'-hydroxycarbamimidoyl]phenoxy]hexoxy]phenoxy]hexoxy]-N'-hydroxybenzenecarboximidamide;ethane
CID 142380100
N'-hydroxy-4-[3-[4-[(Z)-N'-hydroxycarbamimidoyl]phenoxy]propoxy]benzenecarboximidamide
CID 5480201
3-decoxy-N'-hydroxybenzenecarboximidamide
CID 76997791
4-(5-fluoropentoxy)-N'-hydroxybenzenecarboximidamide
CID 114280249
N'-hydroxy-4-(3-methoxypropoxy)benzenecarboximidamide
CID 76883900
N'-hydroxy-4-methyl-2-octoxybenzenecarboximidamide
CID 76999670
4-heptoxy-N'-hydroxy-3-methylbenzenecarboximidamide
CID 54933357
1-(4-pentoxyphenyl)ethanone;1,4-xylene
CID 142206673
(4-hexoxyphenyl) 4-methylbenzoate
CID 7573884
(4-hexadecoxyphenyl)-(4-methylphenyl)diazene
CID 102454987

Frequently Asked Questions

What is the IUPAC name of formonitrile;4-heptoxy-N'-hydroxybenzenecarboximidamide;1-heptoxy-4-methylbenzene?
The IUPAC name of formonitrile;4-heptoxy-N'-hydroxybenzenecarboximidamide;1-heptoxy-4-methylbenzene (CID 172920699) is formonitrile;4-heptoxy-N'-hydroxybenzenecarboximidamide;1-heptoxy-4-methylbenzene.
What is the SMILES notation for formonitrile;4-heptoxy-N'-hydroxybenzenecarboximidamide;1-heptoxy-4-methylbenzene?
The canonical SMILES for formonitrile;4-heptoxy-N'-hydroxybenzenecarboximidamide;1-heptoxy-4-methylbenzene is C#N.CCCCCCCOc1ccc(/C(N)=N/O)cc1.CCCCCCCOc1ccc(C)cc1.
What is the InChIKey of formonitrile;4-heptoxy-N'-hydroxybenzenecarboximidamide;1-heptoxy-4-methylbenzene?
The InChIKey is SAFJSWVHMBJQPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O2.C14H22O.CHN/c1-2-3-4-5-6-11-18-13-9-7-12(8-10-13)14(15)16-17;1-3-4-5-6-7-12-15-14-10-8-13(2)9-11-14;1-2/h7-10,17H,2-6,11H2,1H3,(H2,15,16);8-11H,3-7,12H2,1-2H3;1H.
What are the key properties of formonitrile;4-heptoxy-N'-hydroxybenzenecarboximidamide;1-heptoxy-4-methylbenzene?
formonitrile;4-heptoxy-N'-hydroxybenzenecarboximidamide;1-heptoxy-4-methylbenzene has a molecular weight of 483.70 g/mol, XLogP of 7.61, 15 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for formonitrile;4-heptoxy-N'-hydroxybenzenecarboximidamide;1-heptoxy-4-methylbenzene is sourced from PubChem (CID 172920699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).