4-[2,8,9-tris(4-carbamimidoylphenoxy)nonoxy]benzenecarboximidamide

C37H44N8O4 — CID 57486165

IUPAC4-[2,8,9-tris(4-carbamimidoylphenoxy)nonoxy]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(OCC(CCCCCC(COc2ccc(/C(N)=N/[H])cc2)Oc2ccc(/C(N)=N/[H])cc2)Oc2ccc(/C(N)=N/[H])cc2)cc1
InChIInChI=1S/C37H44N8O4/c38-34(39)24-6-14-28(15-7-24)46-22-32(48-30-18-10-26(11-19-30)36(42)43)4-2-1-3-5-33(49-31-20-12-27(13-21-31)37(44)45)23-47-29-16-8-25(9-17-29)35(40)41/h6-21,32-33H,1-5,22-23H2,(H3,38,39)(H3,40,41)(H3,42,43)(H3,44,45)
InChIKeyPVJOSAWGQQWJDQ-UHFFFAOYSA-N
MW664.81 g/mol
LogP5.13
Rot. Bonds20

About 4-[2,8,9-tris(4-carbamimidoylphenoxy)nonoxy]benzenecarboximidamide

4-[2,8,9-tris(4-carbamimidoylphenoxy)nonoxy]benzenecarboximidamide (PubChem CID 57486165) has the molecular formula C37H44N8O4 and a molecular weight of 664.81 g/mol. Its IUPAC name is 4-[2,8,9-tris(4-carbamimidoylphenoxy)nonoxy]benzenecarboximidamide.

Molecular Properties

Compound Name4-[2,8,9-tris(4-carbamimidoylphenoxy)nonoxy]benzenecarboximidamide
PubChem CID57486165
Molecular FormulaC37H44N8O4
Molecular Weight664.81 g/mol
Exact Mass664.35
IUPAC Name4-[2,8,9-tris(4-carbamimidoylphenoxy)nonoxy]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(OCC(CCCCCC(COc2ccc(/C(N)=N/[H])cc2)Oc2ccc(/C(N)=N/[H])cc2)Oc2ccc(/C(N)=N/[H])cc2)cc1
InChIInChI=1S/C37H44N8O4/c38-34(39)24-6-14-28(15-7-24)46-22-32(48-30-18-10-26(11-19-30)36(42)43)4-2-1-3-5-33(49-31-20-12-27(13-21-31)37(44)45)23-47-29-16-8-25(9-17-29)35(40)41/h6-21,32-33H,1-5,22-23H2,(H3,38,39)(H3,40,41)(H3,42,43)(H3,44,45)
InChIKeyPVJOSAWGQQWJDQ-UHFFFAOYSA-N
XLogP5.13
TPSA236.40 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds20
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500664.81
LogP ≤ 55.13
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

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'}

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Related Compounds

4-[5-(4-carbamimidoylphenoxy)pentoxy]benzenecarboximidamide;dihydrochloride
CID 10431865
4-[8-(4-carbamimidoylphenoxy)octoxy]benzenecarboximidamide;methane
CID 158584747
4-[5-(4-carbamimidoylphenoxy)pentoxy]benzenecarboximidamide;platinum(2+);diiodide
CID 10056078
4-[3-(4-carbamimidoylphenoxy)propoxy]benzenecarboximidamide;hydrochloride
CID 44573593
4-[5-[4-(diaminomethyl)phenoxy]pentoxy]benzenecarboximidamide
CID 146331992
4-butoxybenzenecarboximidamide
CID 3015454
[amino-[4-[5-(4-carbamimidoylphenoxy)pentoxy]phenyl]methylidene]azanium
CID 24848374
4-[5-(4-methylphenoxy)pentoxy]benzenecarboximidamide
CID 143436452
4-octoxybenzenecarboximidamide
CID 3302492
4-[2-[bis[2-(4-carbamimidoylphenoxy)ethyl]amino]ethoxy]benzenecarboximidamide
CID 139715205
4-[3-[2-[[3-(4-carbamimidoylphenoxy)-2-hydroxypropyl]amino]ethylamino]-2-hydroxypropoxy]benzenecarboximidamide;hydrochloride
CID 67131863
3-[3-(4-carbamimidoylphenoxy)-2-hydroxypropoxy]benzenecarboximidamide
CID 141009968

Frequently Asked Questions

What is the IUPAC name of 4-[2,8,9-tris(4-carbamimidoylphenoxy)nonoxy]benzenecarboximidamide?
The IUPAC name of 4-[2,8,9-tris(4-carbamimidoylphenoxy)nonoxy]benzenecarboximidamide (CID 57486165) is 4-[2,8,9-tris(4-carbamimidoylphenoxy)nonoxy]benzenecarboximidamide.
What is the SMILES notation for 4-[2,8,9-tris(4-carbamimidoylphenoxy)nonoxy]benzenecarboximidamide?
The canonical SMILES for 4-[2,8,9-tris(4-carbamimidoylphenoxy)nonoxy]benzenecarboximidamide is [H]/N=C(\N)c1ccc(OCC(CCCCCC(COc2ccc(/C(N)=N/[H])cc2)Oc2ccc(/C(N)=N/[H])cc2)Oc2ccc(/C(N)=N/[H])cc2)cc1.
What is the InChIKey of 4-[2,8,9-tris(4-carbamimidoylphenoxy)nonoxy]benzenecarboximidamide?
The InChIKey is PVJOSAWGQQWJDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H44N8O4/c38-34(39)24-6-14-28(15-7-24)46-22-32(48-30-18-10-26(11-19-30)36(42)43)4-2-1-3-5-33(49-31-20-12-27(13-21-31)37(44)45)23-47-29-16-8-25(9-17-29)35(40)41/h6-21,32-33H,1-5,22-23H2,(H3,38,39)(H3,40,41)(H3,42,43)(H3,44,45).
What are the key properties of 4-[2,8,9-tris(4-carbamimidoylphenoxy)nonoxy]benzenecarboximidamide?
4-[2,8,9-tris(4-carbamimidoylphenoxy)nonoxy]benzenecarboximidamide has a molecular weight of 664.81 g/mol, XLogP of 5.13, 20 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2,8,9-tris(4-carbamimidoylphenoxy)nonoxy]benzenecarboximidamide is sourced from PubChem (CID 57486165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).