4-[3-(4-carbamimidoyl-2-nitrophenoxy)propoxy]-3-nitrobenzenecarboximidamide;dihydrochloride

C17H20Cl2N6O6 — CID 14645152

IUPAC4-[3-(4-carbamimidoyl-2-nitrophenoxy)propoxy]-3-nitrobenzenecarboximidamide;dihydrochloride
SMILESCl.Cl.[H]/N=C(\N)c1ccc(OCCCOc2ccc(/C(N)=N/[H])cc2[N+](=O)[O-])c([N+](=O)[O-])c1
InChIInChI=1S/C17H18N6O6.2ClH/c18-16(19)10-2-4-14(12(8-10)22(24)25)28-6-1-7-29-15-5-3-11(17(20)21)9-13(15)23(26)27;;/h2-5,8-9H,1,6-7H2,(H3,18,19)(H3,20,21);2*1H
InChIKeyLQSJHPAGGUDZFX-UHFFFAOYSA-N
MW475.29 g/mol
LogP2.76
Rot. Bonds10

About 4-[3-(4-carbamimidoyl-2-nitrophenoxy)propoxy]-3-nitrobenzenecarboximidamide;dihydrochloride

4-[3-(4-carbamimidoyl-2-nitrophenoxy)propoxy]-3-nitrobenzenecarboximidamide;dihydrochloride (PubChem CID 14645152) has the molecular formula C17H20Cl2N6O6 and a molecular weight of 475.29 g/mol. Its IUPAC name is 4-[3-(4-carbamimidoyl-2-nitrophenoxy)propoxy]-3-nitrobenzenecarboximidamide;dihydrochloride.

Molecular Properties

Compound Name4-[3-(4-carbamimidoyl-2-nitrophenoxy)propoxy]-3-nitrobenzenecarboximidamide;dihydrochloride
PubChem CID14645152
Molecular FormulaC17H20Cl2N6O6
Molecular Weight475.29 g/mol
Exact Mass474.08
IUPAC Name4-[3-(4-carbamimidoyl-2-nitrophenoxy)propoxy]-3-nitrobenzenecarboximidamide;dihydrochloride
SMILESCl.Cl.[H]/N=C(\N)c1ccc(OCCCOc2ccc(/C(N)=N/[H])cc2[N+](=O)[O-])c([N+](=O)[O-])c1
InChIInChI=1S/C17H18N6O6.2ClH/c18-16(19)10-2-4-14(12(8-10)22(24)25)28-6-1-7-29-15-5-3-11(17(20)21)9-13(15)23(26)27;;/h2-5,8-9H,1,6-7H2,(H3,18,19)(H3,20,21);2*1H
InChIKeyLQSJHPAGGUDZFX-UHFFFAOYSA-N
XLogP2.76
TPSA204.48 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.29
LogP ≤ 52.76
H-Bond Donors ≤ 54
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'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-carbamimidoyl-2-nitrophenoxy)propoxy]-3-nitrobenzenecarboximidamide;dihydrochloride?
The IUPAC name of 4-[3-(4-carbamimidoyl-2-nitrophenoxy)propoxy]-3-nitrobenzenecarboximidamide;dihydrochloride (CID 14645152) is 4-[3-(4-carbamimidoyl-2-nitrophenoxy)propoxy]-3-nitrobenzenecarboximidamide;dihydrochloride.
What is the SMILES notation for 4-[3-(4-carbamimidoyl-2-nitrophenoxy)propoxy]-3-nitrobenzenecarboximidamide;dihydrochloride?
The canonical SMILES for 4-[3-(4-carbamimidoyl-2-nitrophenoxy)propoxy]-3-nitrobenzenecarboximidamide;dihydrochloride is Cl.Cl.[H]/N=C(\N)c1ccc(OCCCOc2ccc(/C(N)=N/[H])cc2[N+](=O)[O-])c([N+](=O)[O-])c1.
What is the InChIKey of 4-[3-(4-carbamimidoyl-2-nitrophenoxy)propoxy]-3-nitrobenzenecarboximidamide;dihydrochloride?
The InChIKey is LQSJHPAGGUDZFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N6O6.2ClH/c18-16(19)10-2-4-14(12(8-10)22(24)25)28-6-1-7-29-15-5-3-11(17(20)21)9-13(15)23(26)27;;/h2-5,8-9H,1,6-7H2,(H3,18,19)(H3,20,21);2*1H.
What are the key properties of 4-[3-(4-carbamimidoyl-2-nitrophenoxy)propoxy]-3-nitrobenzenecarboximidamide;dihydrochloride?
4-[3-(4-carbamimidoyl-2-nitrophenoxy)propoxy]-3-nitrobenzenecarboximidamide;dihydrochloride has a molecular weight of 475.29 g/mol, XLogP of 2.76, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-carbamimidoyl-2-nitrophenoxy)propoxy]-3-nitrobenzenecarboximidamide;dihydrochloride is sourced from PubChem (CID 14645152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).