bis(1-[N'-[(3,4-dichlorophenyl)methyl]carbamimidoyl]-2-octylguanidine);hydrate;dihydrochloride

C34H58Cl6N10O — CID 636390

IUPACbis(1-[N'-[(3,4-dichlorophenyl)methyl]carbamimidoyl]-2-octylguanidine);hydrate;dihydrochloride
SMILESCCCCCCCC/N=C(\N)N/C(N)=N/Cc1ccc(Cl)c(Cl)c1.CCCCCCCC/N=C(\N)N/C(N)=N/Cc1ccc(Cl)c(Cl)c1.Cl.Cl.O
InChIInChI=1S/2C17H27Cl2N5.2ClH.H2O/c2*1-2-3-4-5-6-7-10-22-16(20)24-17(21)23-12-13-8-9-14(18)15(19)11-13;;;/h2*8-9,11H,2-7,10,12H2,1H3,(H5,20,21,22,23,24);2*1H;1H2
InChIKeyPMKCJSVTNJUCGR-UHFFFAOYSA-N
MW835.62 g/mol
LogP8.16
Rot. Bonds18

About bis(1-[N'-[(3,4-dichlorophenyl)methyl]carbamimidoyl]-2-octylguanidine);hydrate;dihydrochloride

bis(1-[N'-[(3,4-dichlorophenyl)methyl]carbamimidoyl]-2-octylguanidine);hydrate;dihydrochloride (PubChem CID 636390) has the molecular formula C34H58Cl6N10O and a molecular weight of 835.62 g/mol. Its IUPAC name is bis(1-[N'-[(3,4-dichlorophenyl)methyl]carbamimidoyl]-2-octylguanidine);hydrate;dihydrochloride.

Molecular Properties

Compound Namebis(1-[N'-[(3,4-dichlorophenyl)methyl]carbamimidoyl]-2-octylguanidine);hydrate;dihydrochloride
PubChem CID636390
Molecular FormulaC34H58Cl6N10O
Molecular Weight835.62 g/mol
Exact Mass832.29
IUPAC Namebis(1-[N'-[(3,4-dichlorophenyl)methyl]carbamimidoyl]-2-octylguanidine);hydrate;dihydrochloride
SMILESCCCCCCCC/N=C(\N)N/C(N)=N/Cc1ccc(Cl)c(Cl)c1.CCCCCCCC/N=C(\N)N/C(N)=N/Cc1ccc(Cl)c(Cl)c1.Cl.Cl.O
InChIInChI=1S/2C17H27Cl2N5.2ClH.H2O/c2*1-2-3-4-5-6-7-10-22-16(20)24-17(21)23-12-13-8-9-14(18)15(19)11-13;;;/h2*8-9,11H,2-7,10,12H2,1H3,(H5,20,21,22,23,24);2*1H;1H2
InChIKeyPMKCJSVTNJUCGR-UHFFFAOYSA-N
XLogP8.16
TPSA209.08 Ų
H-Bond Donors6
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500835.62
LogP ≤ 58.16
H-Bond Donors ≤ 56
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 bis(1-[N'-[(3,4-dichlorophenyl)methyl]carbamimidoyl]-2-octylguanidine);hydrate;dihydrochloride?
The IUPAC name of bis(1-[N'-[(3,4-dichlorophenyl)methyl]carbamimidoyl]-2-octylguanidine);hydrate;dihydrochloride (CID 636390) is bis(1-[N'-[(3,4-dichlorophenyl)methyl]carbamimidoyl]-2-octylguanidine);hydrate;dihydrochloride.
What is the SMILES notation for bis(1-[N'-[(3,4-dichlorophenyl)methyl]carbamimidoyl]-2-octylguanidine);hydrate;dihydrochloride?
The canonical SMILES for bis(1-[N'-[(3,4-dichlorophenyl)methyl]carbamimidoyl]-2-octylguanidine);hydrate;dihydrochloride is CCCCCCCC/N=C(\N)N/C(N)=N/Cc1ccc(Cl)c(Cl)c1.CCCCCCCC/N=C(\N)N/C(N)=N/Cc1ccc(Cl)c(Cl)c1.Cl.Cl.O.
What is the InChIKey of bis(1-[N'-[(3,4-dichlorophenyl)methyl]carbamimidoyl]-2-octylguanidine);hydrate;dihydrochloride?
The InChIKey is PMKCJSVTNJUCGR-UHFFFAOYSA-N. The full InChI is InChI=1S/2C17H27Cl2N5.2ClH.H2O/c2*1-2-3-4-5-6-7-10-22-16(20)24-17(21)23-12-13-8-9-14(18)15(19)11-13;;;/h2*8-9,11H,2-7,10,12H2,1H3,(H5,20,21,22,23,24);2*1H;1H2.
What are the key properties of bis(1-[N'-[(3,4-dichlorophenyl)methyl]carbamimidoyl]-2-octylguanidine);hydrate;dihydrochloride?
bis(1-[N'-[(3,4-dichlorophenyl)methyl]carbamimidoyl]-2-octylguanidine);hydrate;dihydrochloride has a molecular weight of 835.62 g/mol, XLogP of 8.16, 18 rotatable bonds, 6 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1-[N'-[(3,4-dichlorophenyl)methyl]carbamimidoyl]-2-octylguanidine);hydrate;dihydrochloride is sourced from PubChem (CID 636390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).