1-[N'-[4-[[amino-[[N'-(2-ethylheptyl)carbamimidoyl]amino]methylidene]amino]butyl]carbamimidoyl]-2-(2-ethylhexyl)guanidine;hydrochloride

C25H55ClN10 — CID 90672022

IUPAC1-[N'-[4-[[amino-[[N'-(2-ethylheptyl)carbamimidoyl]amino]methylidene]amino]butyl]carbamimidoyl]-2-(2-ethylhexyl)guanidine;hydrochloride
SMILESCCCCCC(CC)C/N=C(\N)N/C(N)=N/CCCC/N=C(\N)N/C(N)=N/CC(CC)CCCC.Cl
InChIInChI=1S/C25H54N10.ClH/c1-5-9-11-15-21(8-4)19-33-25(29)35-23(27)31-17-13-12-16-30-22(26)34-24(28)32-18-20(7-3)14-10-6-2;/h20-21H,5-19H2,1-4H3,(H5,26,28,30,32,34)(H5,27,29,31,33,35);1H
InChIKeyAAIXHIZXODCALL-UHFFFAOYSA-N
MW531.24 g/mol
LogP3.45
Rot. Bonds18

About 1-[N'-[4-[[amino-[[N'-(2-ethylheptyl)carbamimidoyl]amino]methylidene]amino]butyl]carbamimidoyl]-2-(2-ethylhexyl)guanidine;hydrochloride

1-[N'-[4-[[amino-[[N'-(2-ethylheptyl)carbamimidoyl]amino]methylidene]amino]butyl]carbamimidoyl]-2-(2-ethylhexyl)guanidine;hydrochloride (PubChem CID 90672022) has the molecular formula C25H55ClN10 and a molecular weight of 531.24 g/mol. Its IUPAC name is 1-[N'-[4-[[amino-[[N'-(2-ethylheptyl)carbamimidoyl]amino]methylidene]amino]butyl]carbamimidoyl]-2-(2-ethylhexyl)guanidine;hydrochloride.

Molecular Properties

Compound Name1-[N'-[4-[[amino-[[N'-(2-ethylheptyl)carbamimidoyl]amino]methylidene]amino]butyl]carbamimidoyl]-2-(2-ethylhexyl)guanidine;hydrochloride
PubChem CID90672022
Molecular FormulaC25H55ClN10
Molecular Weight531.24 g/mol
Exact Mass530.43
IUPAC Name1-[N'-[4-[[amino-[[N'-(2-ethylheptyl)carbamimidoyl]amino]methylidene]amino]butyl]carbamimidoyl]-2-(2-ethylhexyl)guanidine;hydrochloride
SMILESCCCCCC(CC)C/N=C(\N)N/C(N)=N/CCCC/N=C(\N)N/C(N)=N/CC(CC)CCCC.Cl
InChIInChI=1S/C25H54N10.ClH/c1-5-9-11-15-21(8-4)19-33-25(29)35-23(27)31-17-13-12-16-30-22(26)34-24(28)32-18-20(7-3)14-10-6-2;/h20-21H,5-19H2,1-4H3,(H5,26,28,30,32,34)(H5,27,29,31,33,35);1H
InChIKeyAAIXHIZXODCALL-UHFFFAOYSA-N
XLogP3.45
TPSA177.58 Ų
H-Bond Donors6
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.24
LogP ≤ 53.45
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 1-[N'-[4-[[amino-[[N'-(2-ethylheptyl)carbamimidoyl]amino]methylidene]amino]butyl]carbamimidoyl]-2-(2-ethylhexyl)guanidine;hydrochloride?
The IUPAC name of 1-[N'-[4-[[amino-[[N'-(2-ethylheptyl)carbamimidoyl]amino]methylidene]amino]butyl]carbamimidoyl]-2-(2-ethylhexyl)guanidine;hydrochloride (CID 90672022) is 1-[N'-[4-[[amino-[[N'-(2-ethylheptyl)carbamimidoyl]amino]methylidene]amino]butyl]carbamimidoyl]-2-(2-ethylhexyl)guanidine;hydrochloride.
What is the SMILES notation for 1-[N'-[4-[[amino-[[N'-(2-ethylheptyl)carbamimidoyl]amino]methylidene]amino]butyl]carbamimidoyl]-2-(2-ethylhexyl)guanidine;hydrochloride?
The canonical SMILES for 1-[N'-[4-[[amino-[[N'-(2-ethylheptyl)carbamimidoyl]amino]methylidene]amino]butyl]carbamimidoyl]-2-(2-ethylhexyl)guanidine;hydrochloride is CCCCCC(CC)C/N=C(\N)N/C(N)=N/CCCC/N=C(\N)N/C(N)=N/CC(CC)CCCC.Cl.
What is the InChIKey of 1-[N'-[4-[[amino-[[N'-(2-ethylheptyl)carbamimidoyl]amino]methylidene]amino]butyl]carbamimidoyl]-2-(2-ethylhexyl)guanidine;hydrochloride?
The InChIKey is AAIXHIZXODCALL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H54N10.ClH/c1-5-9-11-15-21(8-4)19-33-25(29)35-23(27)31-17-13-12-16-30-22(26)34-24(28)32-18-20(7-3)14-10-6-2;/h20-21H,5-19H2,1-4H3,(H5,26,28,30,32,34)(H5,27,29,31,33,35);1H.
What are the key properties of 1-[N'-[4-[[amino-[[N'-(2-ethylheptyl)carbamimidoyl]amino]methylidene]amino]butyl]carbamimidoyl]-2-(2-ethylhexyl)guanidine;hydrochloride?
1-[N'-[4-[[amino-[[N'-(2-ethylheptyl)carbamimidoyl]amino]methylidene]amino]butyl]carbamimidoyl]-2-(2-ethylhexyl)guanidine;hydrochloride has a molecular weight of 531.24 g/mol, XLogP of 3.45, 18 rotatable bonds, 6 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[N'-[4-[[amino-[[N'-(2-ethylheptyl)carbamimidoyl]amino]methylidene]amino]butyl]carbamimidoyl]-2-(2-ethylhexyl)guanidine;hydrochloride is sourced from PubChem (CID 90672022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).