1-[N'-[5-[[amino-[[N-(2-ethylhexyl)carbamimidoyl]amino]methylidene]amino]pentyl]carbamimidoyl]-2-(2-ethylhexyl)guanidine;dihydrochloride

C25H56Cl2N10 — CID 176524980

IUPAC1-[N'-[5-[[amino-[[N-(2-ethylhexyl)carbamimidoyl]amino]methylidene]amino]pentyl]carbamimidoyl]-2-(2-ethylhexyl)guanidine;dihydrochloride
SMILESCl.Cl.[H]/N=C(/NCC(CC)CCCC)N/C(N)=N/CCCCC/N=C(\N)N/C(N)=N/CC(CC)CCCC
InChIInChI=1S/C25H54N10.2ClH/c1-5-9-14-20(7-3)18-32-24(28)34-22(26)30-16-12-11-13-17-31-23(27)35-25(29)33-19-21(8-4)15-10-6-2;;/h20-21H,5-19H2,1-4H3,(H5,26,28,30,32,34)(H5,27,29,31,33,35);2*1H
InChIKeyRZTBECMHDOITLC-UHFFFAOYSA-N
MW567.70 g/mol
LogP4.08
Rot. Bonds18

About 1-[N'-[5-[[amino-[[N-(2-ethylhexyl)carbamimidoyl]amino]methylidene]amino]pentyl]carbamimidoyl]-2-(2-ethylhexyl)guanidine;dihydrochloride

1-[N'-[5-[[amino-[[N-(2-ethylhexyl)carbamimidoyl]amino]methylidene]amino]pentyl]carbamimidoyl]-2-(2-ethylhexyl)guanidine;dihydrochloride (PubChem CID 176524980) has the molecular formula C25H56Cl2N10 and a molecular weight of 567.70 g/mol. Its IUPAC name is 1-[N'-[5-[[amino-[[N-(2-ethylhexyl)carbamimidoyl]amino]methylidene]amino]pentyl]carbamimidoyl]-2-(2-ethylhexyl)guanidine;dihydrochloride.

Molecular Properties

Compound Name1-[N'-[5-[[amino-[[N-(2-ethylhexyl)carbamimidoyl]amino]methylidene]amino]pentyl]carbamimidoyl]-2-(2-ethylhexyl)guanidine;dihydrochloride
PubChem CID176524980
Molecular FormulaC25H56Cl2N10
Molecular Weight567.70 g/mol
Exact Mass566.41
IUPAC Name1-[N'-[5-[[amino-[[N-(2-ethylhexyl)carbamimidoyl]amino]methylidene]amino]pentyl]carbamimidoyl]-2-(2-ethylhexyl)guanidine;dihydrochloride
SMILESCl.Cl.[H]/N=C(/NCC(CC)CCCC)N/C(N)=N/CCCCC/N=C(\N)N/C(N)=N/CC(CC)CCCC
InChIInChI=1S/C25H54N10.2ClH/c1-5-9-14-20(7-3)18-32-24(28)34-22(26)30-16-12-11-13-17-31-23(27)35-25(29)33-19-21(8-4)15-10-6-2;;/h20-21H,5-19H2,1-4H3,(H5,26,28,30,32,34)(H5,27,29,31,33,35);2*1H
InChIKeyRZTBECMHDOITLC-UHFFFAOYSA-N
XLogP4.08
TPSA175.08 Ų
H-Bond Donors7
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.70
LogP ≤ 54.08
H-Bond Donors ≤ 57
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-[N'-[5-[[amino-[[N-(2-ethylhexyl)carbamimidoyl]amino]methylidene]amino]pentyl]carbamimidoyl]-2-(2-ethylhexyl)guanidine;dihydrochloride?
The IUPAC name of 1-[N'-[5-[[amino-[[N-(2-ethylhexyl)carbamimidoyl]amino]methylidene]amino]pentyl]carbamimidoyl]-2-(2-ethylhexyl)guanidine;dihydrochloride (CID 176524980) is 1-[N'-[5-[[amino-[[N-(2-ethylhexyl)carbamimidoyl]amino]methylidene]amino]pentyl]carbamimidoyl]-2-(2-ethylhexyl)guanidine;dihydrochloride.
What is the SMILES notation for 1-[N'-[5-[[amino-[[N-(2-ethylhexyl)carbamimidoyl]amino]methylidene]amino]pentyl]carbamimidoyl]-2-(2-ethylhexyl)guanidine;dihydrochloride?
The canonical SMILES for 1-[N'-[5-[[amino-[[N-(2-ethylhexyl)carbamimidoyl]amino]methylidene]amino]pentyl]carbamimidoyl]-2-(2-ethylhexyl)guanidine;dihydrochloride is Cl.Cl.[H]/N=C(/NCC(CC)CCCC)N/C(N)=N/CCCCC/N=C(\N)N/C(N)=N/CC(CC)CCCC.
What is the InChIKey of 1-[N'-[5-[[amino-[[N-(2-ethylhexyl)carbamimidoyl]amino]methylidene]amino]pentyl]carbamimidoyl]-2-(2-ethylhexyl)guanidine;dihydrochloride?
The InChIKey is RZTBECMHDOITLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H54N10.2ClH/c1-5-9-14-20(7-3)18-32-24(28)34-22(26)30-16-12-11-13-17-31-23(27)35-25(29)33-19-21(8-4)15-10-6-2;;/h20-21H,5-19H2,1-4H3,(H5,26,28,30,32,34)(H5,27,29,31,33,35);2*1H.
What are the key properties of 1-[N'-[5-[[amino-[[N-(2-ethylhexyl)carbamimidoyl]amino]methylidene]amino]pentyl]carbamimidoyl]-2-(2-ethylhexyl)guanidine;dihydrochloride?
1-[N'-[5-[[amino-[[N-(2-ethylhexyl)carbamimidoyl]amino]methylidene]amino]pentyl]carbamimidoyl]-2-(2-ethylhexyl)guanidine;dihydrochloride has a molecular weight of 567.70 g/mol, XLogP of 4.08, 18 rotatable bonds, 7 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[N'-[5-[[amino-[[N-(2-ethylhexyl)carbamimidoyl]amino]methylidene]amino]pentyl]carbamimidoyl]-2-(2-ethylhexyl)guanidine;dihydrochloride is sourced from PubChem (CID 176524980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).