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

C18H24Cl6N4O2 — CID 90664565

IUPAC4-[4-(4-carbamimidoyl-2-chlorophenoxy)butoxy]-3-chlorobenzenecarboximidamide;tetrahydrochloride
SMILESCl.Cl.Cl.Cl.[H]/N=C(\N)c1ccc(OCCCCOc2ccc(/C(N)=N/[H])cc2Cl)c(Cl)c1
InChIInChI=1S/C18H20Cl2N4O2.4ClH/c19-13-9-11(17(21)22)3-5-15(13)25-7-1-2-8-26-16-6-4-12(18(23)24)10-14(16)20;;;;/h3-6,9-10H,1-2,7-8H2,(H3,21,22)(H3,23,24);4*1H
InChIKeyNIXREYVEIZVZJA-UHFFFAOYSA-N
MW541.13 g/mol
LogP5.49
Rot. Bonds9

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

4-[4-(4-carbamimidoyl-2-chlorophenoxy)butoxy]-3-chlorobenzenecarboximidamide;tetrahydrochloride (PubChem CID 90664565) has the molecular formula C18H24Cl6N4O2 and a molecular weight of 541.13 g/mol. Its IUPAC name is 4-[4-(4-carbamimidoyl-2-chlorophenoxy)butoxy]-3-chlorobenzenecarboximidamide;tetrahydrochloride.

Molecular Properties

Compound Name4-[4-(4-carbamimidoyl-2-chlorophenoxy)butoxy]-3-chlorobenzenecarboximidamide;tetrahydrochloride
PubChem CID90664565
Molecular FormulaC18H24Cl6N4O2
Molecular Weight541.13 g/mol
Exact Mass538.00
IUPAC Name4-[4-(4-carbamimidoyl-2-chlorophenoxy)butoxy]-3-chlorobenzenecarboximidamide;tetrahydrochloride
SMILESCl.Cl.Cl.Cl.[H]/N=C(\N)c1ccc(OCCCCOc2ccc(/C(N)=N/[H])cc2Cl)c(Cl)c1
InChIInChI=1S/C18H20Cl2N4O2.4ClH/c19-13-9-11(17(21)22)3-5-15(13)25-7-1-2-8-26-16-6-4-12(18(23)24)10-14(16)20;;;;/h3-6,9-10H,1-2,7-8H2,(H3,21,22)(H3,23,24);4*1H
InChIKeyNIXREYVEIZVZJA-UHFFFAOYSA-N
XLogP5.49
TPSA118.20 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.13
LogP ≤ 55.49
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-[4-(4-carbamimidoyl-2-chlorophenoxy)butoxy]-3-chlorobenzenecarboximidamide;tetrahydrochloride?
The IUPAC name of 4-[4-(4-carbamimidoyl-2-chlorophenoxy)butoxy]-3-chlorobenzenecarboximidamide;tetrahydrochloride (CID 90664565) is 4-[4-(4-carbamimidoyl-2-chlorophenoxy)butoxy]-3-chlorobenzenecarboximidamide;tetrahydrochloride.
What is the SMILES notation for 4-[4-(4-carbamimidoyl-2-chlorophenoxy)butoxy]-3-chlorobenzenecarboximidamide;tetrahydrochloride?
The canonical SMILES for 4-[4-(4-carbamimidoyl-2-chlorophenoxy)butoxy]-3-chlorobenzenecarboximidamide;tetrahydrochloride is Cl.Cl.Cl.Cl.[H]/N=C(\N)c1ccc(OCCCCOc2ccc(/C(N)=N/[H])cc2Cl)c(Cl)c1.
What is the InChIKey of 4-[4-(4-carbamimidoyl-2-chlorophenoxy)butoxy]-3-chlorobenzenecarboximidamide;tetrahydrochloride?
The InChIKey is NIXREYVEIZVZJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20Cl2N4O2.4ClH/c19-13-9-11(17(21)22)3-5-15(13)25-7-1-2-8-26-16-6-4-12(18(23)24)10-14(16)20;;;;/h3-6,9-10H,1-2,7-8H2,(H3,21,22)(H3,23,24);4*1H.
What are the key properties of 4-[4-(4-carbamimidoyl-2-chlorophenoxy)butoxy]-3-chlorobenzenecarboximidamide;tetrahydrochloride?
4-[4-(4-carbamimidoyl-2-chlorophenoxy)butoxy]-3-chlorobenzenecarboximidamide;tetrahydrochloride has a molecular weight of 541.13 g/mol, XLogP of 5.49, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-carbamimidoyl-2-chlorophenoxy)butoxy]-3-chlorobenzenecarboximidamide;tetrahydrochloride is sourced from PubChem (CID 90664565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).