sodium 2-[5-(4-carbamimidoylphenoxy)pentoxy]-5-nitrophenolate

C18H20N3NaO5 — CID 58769336

IUPACsodium 2-[5-(4-carbamimidoylphenoxy)pentoxy]-5-nitrophenolate
SMILES[H]/N=C(\N)c1ccc(OCCCCCOc2ccc([N+](=O)[O-])cc2[O-])cc1.[Na+]
InChIInChI=1S/C18H21N3O5.Na/c19-18(20)13-4-7-15(8-5-13)25-10-2-1-3-11-26-17-9-6-14(21(23)24)12-16(17)22;/h4-9,12,22H,1-3,10-11H2,(H3,19,20);/q;+1/p-1
InChIKeyXKKSVNNXBAUUID-UHFFFAOYSA-M
MW381.36 g/mol
LogP-0.42
Rot. Bonds10

About sodium 2-[5-(4-carbamimidoylphenoxy)pentoxy]-5-nitrophenolate

sodium 2-[5-(4-carbamimidoylphenoxy)pentoxy]-5-nitrophenolate (PubChem CID 58769336) has the molecular formula C18H20N3NaO5 and a molecular weight of 381.36 g/mol. Its IUPAC name is sodium 2-[5-(4-carbamimidoylphenoxy)pentoxy]-5-nitrophenolate.

Molecular Properties

Compound Namesodium 2-[5-(4-carbamimidoylphenoxy)pentoxy]-5-nitrophenolate
PubChem CID58769336
Molecular FormulaC18H20N3NaO5
Molecular Weight381.36 g/mol
Exact Mass381.13
IUPAC Namesodium 2-[5-(4-carbamimidoylphenoxy)pentoxy]-5-nitrophenolate
SMILES[H]/N=C(\N)c1ccc(OCCCCCOc2ccc([N+](=O)[O-])cc2[O-])cc1.[Na+]
InChIInChI=1S/C18H21N3O5.Na/c19-18(20)13-4-7-15(8-5-13)25-10-2-1-3-11-26-17-9-6-14(21(23)24)12-16(17)22;/h4-9,12,22H,1-3,10-11H2,(H3,19,20);/q;+1/p-1
InChIKeyXKKSVNNXBAUUID-UHFFFAOYSA-M
XLogP-0.42
TPSA134.53 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.36
LogP ≤ 5-0.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Related Compounds

4-[4-[4-(4-carbamimidoylphenoxy)butylamino]butoxy]-3-nitrobenzenecarboximidamide
CID 153322009
4-[8-(4-carbamimidoylphenoxy)octoxy]benzenecarboximidamide;methane
CID 158584747
4-[5-(4-carbamimidoylphenoxy)pentoxy]benzenecarboximidamide;dihydrochloride
CID 10431865
4-[5-(4-carbamimidoylphenoxy)pentoxy]benzenecarboximidamide;platinum(2+);diiodide
CID 10056078
[amino-[4-[5-(4-carbamimidoylphenoxy)pentoxy]phenyl]methylidene]azanium
CID 24848374
4-[3-(4-carbamimidoylphenoxy)propoxy]benzenecarboximidamide;hydrochloride
CID 44573593
4-[5-(4-methylphenoxy)pentoxy]benzenecarboximidamide
CID 143436452
4-octoxybenzenecarboximidamide
CID 3302492
3-bromo-4-(4-nitrophenoxy)benzenecarboximidamide
CID 82799547
5-[5-(4-carbamimidoylphenoxy)pentoxy]pyrazine-2-carboximidamide
CID 151192000
4-butoxybenzenecarboximidamide
CID 3015454
4-[5-[4-(diaminomethyl)phenoxy]pentoxy]benzenecarboximidamide
CID 146331992

Frequently Asked Questions

What is the IUPAC name of sodium 2-[5-(4-carbamimidoylphenoxy)pentoxy]-5-nitrophenolate?
The IUPAC name of sodium 2-[5-(4-carbamimidoylphenoxy)pentoxy]-5-nitrophenolate (CID 58769336) is sodium 2-[5-(4-carbamimidoylphenoxy)pentoxy]-5-nitrophenolate.
What is the SMILES notation for sodium 2-[5-(4-carbamimidoylphenoxy)pentoxy]-5-nitrophenolate?
The canonical SMILES for sodium 2-[5-(4-carbamimidoylphenoxy)pentoxy]-5-nitrophenolate is [H]/N=C(\N)c1ccc(OCCCCCOc2ccc([N+](=O)[O-])cc2[O-])cc1.[Na+].
What is the InChIKey of sodium 2-[5-(4-carbamimidoylphenoxy)pentoxy]-5-nitrophenolate?
The InChIKey is XKKSVNNXBAUUID-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H21N3O5.Na/c19-18(20)13-4-7-15(8-5-13)25-10-2-1-3-11-26-17-9-6-14(21(23)24)12-16(17)22;/h4-9,12,22H,1-3,10-11H2,(H3,19,20);/q;+1/p-1.
What are the key properties of sodium 2-[5-(4-carbamimidoylphenoxy)pentoxy]-5-nitrophenolate?
sodium 2-[5-(4-carbamimidoylphenoxy)pentoxy]-5-nitrophenolate has a molecular weight of 381.36 g/mol, XLogP of -0.42, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-[5-(4-carbamimidoylphenoxy)pentoxy]-5-nitrophenolate is sourced from PubChem (CID 58769336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).