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

C18H22Cl2N6O6 — CID 14645153

IUPAC4-[4-(4-carbamimidoyl-2-nitrophenoxy)butoxy]-3-nitrobenzenecarboximidamide;dihydrochloride
SMILESCl.Cl.[H]/N=C(\N)c1ccc(OCCCCOc2ccc(/C(N)=N/[H])cc2[N+](=O)[O-])c([N+](=O)[O-])c1
InChIInChI=1S/C18H20N6O6.2ClH/c19-17(20)11-3-5-15(13(9-11)23(25)26)29-7-1-2-8-30-16-6-4-12(18(21)22)10-14(16)24(27)28;;/h3-6,9-10H,1-2,7-8H2,(H3,19,20)(H3,21,22);2*1H
InChIKeyFKZZAMVQRALCCN-UHFFFAOYSA-N
MW489.32 g/mol
LogP3.15
Rot. Bonds11

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

4-[4-(4-carbamimidoyl-2-nitrophenoxy)butoxy]-3-nitrobenzenecarboximidamide;dihydrochloride (PubChem CID 14645153) has the molecular formula C18H22Cl2N6O6 and a molecular weight of 489.32 g/mol. Its IUPAC name is 4-[4-(4-carbamimidoyl-2-nitrophenoxy)butoxy]-3-nitrobenzenecarboximidamide;dihydrochloride.

Molecular Properties

Compound Name4-[4-(4-carbamimidoyl-2-nitrophenoxy)butoxy]-3-nitrobenzenecarboximidamide;dihydrochloride
PubChem CID14645153
Molecular FormulaC18H22Cl2N6O6
Molecular Weight489.32 g/mol
Exact Mass488.10
IUPAC Name4-[4-(4-carbamimidoyl-2-nitrophenoxy)butoxy]-3-nitrobenzenecarboximidamide;dihydrochloride
SMILESCl.Cl.[H]/N=C(\N)c1ccc(OCCCCOc2ccc(/C(N)=N/[H])cc2[N+](=O)[O-])c([N+](=O)[O-])c1
InChIInChI=1S/C18H20N6O6.2ClH/c19-17(20)11-3-5-15(13(9-11)23(25)26)29-7-1-2-8-30-16-6-4-12(18(21)22)10-14(16)24(27)28;;/h3-6,9-10H,1-2,7-8H2,(H3,19,20)(H3,21,22);2*1H
InChIKeyFKZZAMVQRALCCN-UHFFFAOYSA-N
XLogP3.15
TPSA204.48 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.32
LogP ≤ 53.15
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'}

Analyze 4-[4-(4-carbamimidoyl-2-nitrophenoxy)butoxy]-3-nitrobenzenecarboximidamide;dihydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-carbamimidoyl-2-nitrophenoxy)butoxy]-3-nitrobenzenecarboximidamide;dihydrochloride?
The IUPAC name of 4-[4-(4-carbamimidoyl-2-nitrophenoxy)butoxy]-3-nitrobenzenecarboximidamide;dihydrochloride (CID 14645153) is 4-[4-(4-carbamimidoyl-2-nitrophenoxy)butoxy]-3-nitrobenzenecarboximidamide;dihydrochloride.
What is the SMILES notation for 4-[4-(4-carbamimidoyl-2-nitrophenoxy)butoxy]-3-nitrobenzenecarboximidamide;dihydrochloride?
The canonical SMILES for 4-[4-(4-carbamimidoyl-2-nitrophenoxy)butoxy]-3-nitrobenzenecarboximidamide;dihydrochloride is Cl.Cl.[H]/N=C(\N)c1ccc(OCCCCOc2ccc(/C(N)=N/[H])cc2[N+](=O)[O-])c([N+](=O)[O-])c1.
What is the InChIKey of 4-[4-(4-carbamimidoyl-2-nitrophenoxy)butoxy]-3-nitrobenzenecarboximidamide;dihydrochloride?
The InChIKey is FKZZAMVQRALCCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N6O6.2ClH/c19-17(20)11-3-5-15(13(9-11)23(25)26)29-7-1-2-8-30-16-6-4-12(18(21)22)10-14(16)24(27)28;;/h3-6,9-10H,1-2,7-8H2,(H3,19,20)(H3,21,22);2*1H.
What are the key properties of 4-[4-(4-carbamimidoyl-2-nitrophenoxy)butoxy]-3-nitrobenzenecarboximidamide;dihydrochloride?
4-[4-(4-carbamimidoyl-2-nitrophenoxy)butoxy]-3-nitrobenzenecarboximidamide;dihydrochloride has a molecular weight of 489.32 g/mol, XLogP of 3.15, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-carbamimidoyl-2-nitrophenoxy)butoxy]-3-nitrobenzenecarboximidamide;dihydrochloride is sourced from PubChem (CID 14645153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).