1,1-dibutyl-2-[6-[[(dibutylamino)-[[N'-[(3,4-dichlorophenyl)methyl]carbamimidoyl]amino]methylidene]amino]hexyl]-3-[N'-[(3,4-dichlorophenyl)methyl]carbamimidoyl]guanidine;hydrochloride

C40H65Cl5N10 — CID 44523211

IUPAC1,1-dibutyl-2-[6-[[(dibutylamino)-[[N'-[(3,4-dichlorophenyl)methyl]carbamimidoyl]amino]methylidene]amino]hexyl]-3-[N'-[(3,4-dichlorophenyl)methyl]carbamimidoyl]guanidine;hydrochloride
SMILESCCCCN(CCCC)/C(=N\CCCCCC/N=C(/N/C(N)=N/Cc1ccc(Cl)c(Cl)c1)N(CCCC)CCCC)N/C(N)=N/Cc1ccc(Cl)c(Cl)c1.Cl
InChIInChI=1S/C40H64Cl4N10.ClH/c1-5-9-23-53(24-10-6-2)39(51-37(45)49-29-31-17-19-33(41)35(43)27-31)47-21-15-13-14-16-22-48-40(54(25-11-7-3)26-12-8-4)52-38(46)50-30-32-18-20-34(42)36(44)28-32;/h17-20,27-28H,5-16,21-26,29-30H2,1-4H3,(H3,45,47,49,51)(H3,46,48,50,52);1H
InChIKeyUXVGWPGKEQRXOG-UHFFFAOYSA-N
MW863.29 g/mol
LogP10.31
Rot. Bonds23

About 1,1-dibutyl-2-[6-[[(dibutylamino)-[[N'-[(3,4-dichlorophenyl)methyl]carbamimidoyl]amino]methylidene]amino]hexyl]-3-[N'-[(3,4-dichlorophenyl)methyl]carbamimidoyl]guanidine;hydrochloride

1,1-dibutyl-2-[6-[[(dibutylamino)-[[N'-[(3,4-dichlorophenyl)methyl]carbamimidoyl]amino]methylidene]amino]hexyl]-3-[N'-[(3,4-dichlorophenyl)methyl]carbamimidoyl]guanidine;hydrochloride (PubChem CID 44523211) has the molecular formula C40H65Cl5N10 and a molecular weight of 863.29 g/mol. Its IUPAC name is 1,1-dibutyl-2-[6-[[(dibutylamino)-[[N'-[(3,4-dichlorophenyl)methyl]carbamimidoyl]amino]methylidene]amino]hexyl]-3-[N'-[(3,4-dichlorophenyl)methyl]carbamimidoyl]guanidine;hydrochloride.

Molecular Properties

Compound Name1,1-dibutyl-2-[6-[[(dibutylamino)-[[N'-[(3,4-dichlorophenyl)methyl]carbamimidoyl]amino]methylidene]amino]hexyl]-3-[N'-[(3,4-dichlorophenyl)methyl]carbamimidoyl]guanidine;hydrochloride
PubChem CID44523211
Molecular FormulaC40H65Cl5N10
Molecular Weight863.29 g/mol
Exact Mass860.38
IUPAC Name1,1-dibutyl-2-[6-[[(dibutylamino)-[[N'-[(3,4-dichlorophenyl)methyl]carbamimidoyl]amino]methylidene]amino]hexyl]-3-[N'-[(3,4-dichlorophenyl)methyl]carbamimidoyl]guanidine;hydrochloride
SMILESCCCCN(CCCC)/C(=N\CCCCCC/N=C(/N/C(N)=N/Cc1ccc(Cl)c(Cl)c1)N(CCCC)CCCC)N/C(N)=N/Cc1ccc(Cl)c(Cl)c1.Cl
InChIInChI=1S/C40H64Cl4N10.ClH/c1-5-9-23-53(24-10-6-2)39(51-37(45)49-29-31-17-19-33(41)35(43)27-31)47-21-15-13-14-16-22-48-40(54(25-11-7-3)26-12-8-4)52-38(46)50-30-32-18-20-34(42)36(44)28-32;/h17-20,27-28H,5-16,21-26,29-30H2,1-4H3,(H3,45,47,49,51)(H3,46,48,50,52);1H
InChIKeyUXVGWPGKEQRXOG-UHFFFAOYSA-N
XLogP10.31
TPSA132.02 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds23
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500863.29
LogP ≤ 510.31
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 1,1-dibutyl-2-[6-[[(dibutylamino)-[[N'-[(3,4-dichlorophenyl)methyl]carbamimidoyl]amino]methylidene]amino]hexyl]-3-[N'-[(3,4-dichlorophenyl)methyl]carbamimidoyl]guanidine;hydrochloride?
The IUPAC name of 1,1-dibutyl-2-[6-[[(dibutylamino)-[[N'-[(3,4-dichlorophenyl)methyl]carbamimidoyl]amino]methylidene]amino]hexyl]-3-[N'-[(3,4-dichlorophenyl)methyl]carbamimidoyl]guanidine;hydrochloride (CID 44523211) is 1,1-dibutyl-2-[6-[[(dibutylamino)-[[N'-[(3,4-dichlorophenyl)methyl]carbamimidoyl]amino]methylidene]amino]hexyl]-3-[N'-[(3,4-dichlorophenyl)methyl]carbamimidoyl]guanidine;hydrochloride.
What is the SMILES notation for 1,1-dibutyl-2-[6-[[(dibutylamino)-[[N'-[(3,4-dichlorophenyl)methyl]carbamimidoyl]amino]methylidene]amino]hexyl]-3-[N'-[(3,4-dichlorophenyl)methyl]carbamimidoyl]guanidine;hydrochloride?
The canonical SMILES for 1,1-dibutyl-2-[6-[[(dibutylamino)-[[N'-[(3,4-dichlorophenyl)methyl]carbamimidoyl]amino]methylidene]amino]hexyl]-3-[N'-[(3,4-dichlorophenyl)methyl]carbamimidoyl]guanidine;hydrochloride is CCCCN(CCCC)/C(=N\CCCCCC/N=C(/N/C(N)=N/Cc1ccc(Cl)c(Cl)c1)N(CCCC)CCCC)N/C(N)=N/Cc1ccc(Cl)c(Cl)c1.Cl.
What is the InChIKey of 1,1-dibutyl-2-[6-[[(dibutylamino)-[[N'-[(3,4-dichlorophenyl)methyl]carbamimidoyl]amino]methylidene]amino]hexyl]-3-[N'-[(3,4-dichlorophenyl)methyl]carbamimidoyl]guanidine;hydrochloride?
The InChIKey is UXVGWPGKEQRXOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H64Cl4N10.ClH/c1-5-9-23-53(24-10-6-2)39(51-37(45)49-29-31-17-19-33(41)35(43)27-31)47-21-15-13-14-16-22-48-40(54(25-11-7-3)26-12-8-4)52-38(46)50-30-32-18-20-34(42)36(44)28-32;/h17-20,27-28H,5-16,21-26,29-30H2,1-4H3,(H3,45,47,49,51)(H3,46,48,50,52);1H.
What are the key properties of 1,1-dibutyl-2-[6-[[(dibutylamino)-[[N'-[(3,4-dichlorophenyl)methyl]carbamimidoyl]amino]methylidene]amino]hexyl]-3-[N'-[(3,4-dichlorophenyl)methyl]carbamimidoyl]guanidine;hydrochloride?
1,1-dibutyl-2-[6-[[(dibutylamino)-[[N'-[(3,4-dichlorophenyl)methyl]carbamimidoyl]amino]methylidene]amino]hexyl]-3-[N'-[(3,4-dichlorophenyl)methyl]carbamimidoyl]guanidine;hydrochloride has a molecular weight of 863.29 g/mol, XLogP of 10.31, 23 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dibutyl-2-[6-[[(dibutylamino)-[[N'-[(3,4-dichlorophenyl)methyl]carbamimidoyl]amino]methylidene]amino]hexyl]-3-[N'-[(3,4-dichlorophenyl)methyl]carbamimidoyl]guanidine;hydrochloride is sourced from PubChem (CID 44523211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).