4-[3-(4-carbamimidoyl-2-chlorophenoxy)propoxy]-3-chlorobenzenecarboximidamide;tetrahydrochloride

C17H22Cl6N4O2 — CID 90664910

IUPAC4-[3-(4-carbamimidoyl-2-chlorophenoxy)propoxy]-3-chlorobenzenecarboximidamide;tetrahydrochloride
SMILESCl.Cl.Cl.Cl.[H]/N=C(\N)c1ccc(OCCCOc2ccc(/C(N)=N/[H])cc2Cl)c(Cl)c1
InChIInChI=1S/C17H18Cl2N4O2.4ClH/c18-12-8-10(16(20)21)2-4-14(12)24-6-1-7-25-15-5-3-11(17(22)23)9-13(15)19;;;;/h2-5,8-9H,1,6-7H2,(H3,20,21)(H3,22,23);4*1H
InChIKeyBMMVFPMQSWWFPU-UHFFFAOYSA-N
MW527.11 g/mol
LogP5.10
Rot. Bonds8

About 4-[3-(4-carbamimidoyl-2-chlorophenoxy)propoxy]-3-chlorobenzenecarboximidamide;tetrahydrochloride

4-[3-(4-carbamimidoyl-2-chlorophenoxy)propoxy]-3-chlorobenzenecarboximidamide;tetrahydrochloride (PubChem CID 90664910) has the molecular formula C17H22Cl6N4O2 and a molecular weight of 527.11 g/mol. Its IUPAC name is 4-[3-(4-carbamimidoyl-2-chlorophenoxy)propoxy]-3-chlorobenzenecarboximidamide;tetrahydrochloride.

Molecular Properties

Compound Name4-[3-(4-carbamimidoyl-2-chlorophenoxy)propoxy]-3-chlorobenzenecarboximidamide;tetrahydrochloride
PubChem CID90664910
Molecular FormulaC17H22Cl6N4O2
Molecular Weight527.11 g/mol
Exact Mass523.99
IUPAC Name4-[3-(4-carbamimidoyl-2-chlorophenoxy)propoxy]-3-chlorobenzenecarboximidamide;tetrahydrochloride
SMILESCl.Cl.Cl.Cl.[H]/N=C(\N)c1ccc(OCCCOc2ccc(/C(N)=N/[H])cc2Cl)c(Cl)c1
InChIInChI=1S/C17H18Cl2N4O2.4ClH/c18-12-8-10(16(20)21)2-4-14(12)24-6-1-7-25-15-5-3-11(17(22)23)9-13(15)19;;;;/h2-5,8-9H,1,6-7H2,(H3,20,21)(H3,22,23);4*1H
InChIKeyBMMVFPMQSWWFPU-UHFFFAOYSA-N
XLogP5.10
TPSA118.20 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.11
LogP ≤ 55.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-carbamimidoyl-2-chlorophenoxy)propoxy]-3-chlorobenzenecarboximidamide;tetrahydrochloride?
The IUPAC name of 4-[3-(4-carbamimidoyl-2-chlorophenoxy)propoxy]-3-chlorobenzenecarboximidamide;tetrahydrochloride (CID 90664910) is 4-[3-(4-carbamimidoyl-2-chlorophenoxy)propoxy]-3-chlorobenzenecarboximidamide;tetrahydrochloride.
What is the SMILES notation for 4-[3-(4-carbamimidoyl-2-chlorophenoxy)propoxy]-3-chlorobenzenecarboximidamide;tetrahydrochloride?
The canonical SMILES for 4-[3-(4-carbamimidoyl-2-chlorophenoxy)propoxy]-3-chlorobenzenecarboximidamide;tetrahydrochloride is Cl.Cl.Cl.Cl.[H]/N=C(\N)c1ccc(OCCCOc2ccc(/C(N)=N/[H])cc2Cl)c(Cl)c1.
What is the InChIKey of 4-[3-(4-carbamimidoyl-2-chlorophenoxy)propoxy]-3-chlorobenzenecarboximidamide;tetrahydrochloride?
The InChIKey is BMMVFPMQSWWFPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18Cl2N4O2.4ClH/c18-12-8-10(16(20)21)2-4-14(12)24-6-1-7-25-15-5-3-11(17(22)23)9-13(15)19;;;;/h2-5,8-9H,1,6-7H2,(H3,20,21)(H3,22,23);4*1H.
What are the key properties of 4-[3-(4-carbamimidoyl-2-chlorophenoxy)propoxy]-3-chlorobenzenecarboximidamide;tetrahydrochloride?
4-[3-(4-carbamimidoyl-2-chlorophenoxy)propoxy]-3-chlorobenzenecarboximidamide;tetrahydrochloride has a molecular weight of 527.11 g/mol, XLogP of 5.10, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-carbamimidoyl-2-chlorophenoxy)propoxy]-3-chlorobenzenecarboximidamide;tetrahydrochloride is sourced from PubChem (CID 90664910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).