1-[3-[7-[3-[[N'-(cycloheptylmethyl)carbamimidoyl]amino]propylamino]heptylamino]propyl]-2-(2-methylheptyl)guanidine

C31H66N8 — CID 143412154

IUPAC1-[3-[7-[3-[[N'-(cycloheptylmethyl)carbamimidoyl]amino]propylamino]heptylamino]propyl]-2-(2-methylheptyl)guanidine
SMILESCCCCCC(C)C/N=C(\N)NCCCNCCCCCCCNCCCN/C(N)=N/CC1CCCCCC1
InChIInChI=1S/C31H66N8/c1-3-4-10-17-28(2)26-38-30(32)36-24-15-22-34-20-13-8-5-9-14-21-35-23-16-25-37-31(33)39-27-29-18-11-6-7-12-19-29/h28-29,34-35H,3-27H2,1-2H3,(H3,32,36,38)(H3,33,37,39)
InChIKeyXOMDMIUDKSOTER-UHFFFAOYSA-N
MW550.93 g/mol
LogP4.89
Rot. Bonds24

About 1-[3-[7-[3-[[N'-(cycloheptylmethyl)carbamimidoyl]amino]propylamino]heptylamino]propyl]-2-(2-methylheptyl)guanidine

1-[3-[7-[3-[[N'-(cycloheptylmethyl)carbamimidoyl]amino]propylamino]heptylamino]propyl]-2-(2-methylheptyl)guanidine (PubChem CID 143412154) has the molecular formula C31H66N8 and a molecular weight of 550.93 g/mol. Its IUPAC name is 1-[3-[7-[3-[[N'-(cycloheptylmethyl)carbamimidoyl]amino]propylamino]heptylamino]propyl]-2-(2-methylheptyl)guanidine.

Molecular Properties

Compound Name1-[3-[7-[3-[[N'-(cycloheptylmethyl)carbamimidoyl]amino]propylamino]heptylamino]propyl]-2-(2-methylheptyl)guanidine
PubChem CID143412154
Molecular FormulaC31H66N8
Molecular Weight550.93 g/mol
Exact Mass550.54
IUPAC Name1-[3-[7-[3-[[N'-(cycloheptylmethyl)carbamimidoyl]amino]propylamino]heptylamino]propyl]-2-(2-methylheptyl)guanidine
SMILESCCCCCC(C)C/N=C(\N)NCCCNCCCCCCCNCCCN/C(N)=N/CC1CCCCCC1
InChIInChI=1S/C31H66N8/c1-3-4-10-17-28(2)26-38-30(32)36-24-15-22-34-20-13-8-5-9-14-21-35-23-16-25-37-31(33)39-27-29-18-11-6-7-12-19-29/h28-29,34-35H,3-27H2,1-2H3,(H3,32,36,38)(H3,33,37,39)
InChIKeyXOMDMIUDKSOTER-UHFFFAOYSA-N
XLogP4.89
TPSA124.88 Ų
H-Bond Donors6
H-Bond Acceptors4
Rotatable Bonds24
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.93
LogP ≤ 54.89
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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Related Compounds

2-(cyclopropylmethyl)-1-heptylguanidine;methanesulfonic acid
CID 24879509
2-[(1-methylpiperidin-3-yl)methyl]-1-octylguanidine;hydroiodide
CID 111802035
2-[(1,1-dioxothian-4-yl)methyl]-1-octylguanidine;hydroiodide
CID 109468034
2-(cyclohexylmethyl)-1-(5-pyrrolidin-1-ylpentyl)guanidine
CID 10589924
2-[2-[cyclopropyl(methyl)amino]propyl]-1-hexylguanidine
CID 111099069
2-(cyclobutylmethyl)-1-(3-cyclohexylpropyl)guanidine;hydroiodide
CID 111062821
1-octyl-2-[(1-propylpyrrolidin-3-yl)methyl]guanidine
CID 111081761
1-hexyl-2-[(1-propylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
CID 111081768
1-octyl-2-[(1-propylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
CID 111081760
1-(2-butoxyethyl)-2-(cyclobutylmethyl)guanidine;hydroiodide
CID 111075034
2-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-1-octylguanidine;hydroiodide
CID 111070427
1-(3-cyclohexylpropyl)-2-propylguanidine
CID 111062802

Frequently Asked Questions

What is the IUPAC name of 1-[3-[7-[3-[[N'-(cycloheptylmethyl)carbamimidoyl]amino]propylamino]heptylamino]propyl]-2-(2-methylheptyl)guanidine?
The IUPAC name of 1-[3-[7-[3-[[N'-(cycloheptylmethyl)carbamimidoyl]amino]propylamino]heptylamino]propyl]-2-(2-methylheptyl)guanidine (CID 143412154) is 1-[3-[7-[3-[[N'-(cycloheptylmethyl)carbamimidoyl]amino]propylamino]heptylamino]propyl]-2-(2-methylheptyl)guanidine.
What is the SMILES notation for 1-[3-[7-[3-[[N'-(cycloheptylmethyl)carbamimidoyl]amino]propylamino]heptylamino]propyl]-2-(2-methylheptyl)guanidine?
The canonical SMILES for 1-[3-[7-[3-[[N'-(cycloheptylmethyl)carbamimidoyl]amino]propylamino]heptylamino]propyl]-2-(2-methylheptyl)guanidine is CCCCCC(C)C/N=C(\N)NCCCNCCCCCCCNCCCN/C(N)=N/CC1CCCCCC1.
What is the InChIKey of 1-[3-[7-[3-[[N'-(cycloheptylmethyl)carbamimidoyl]amino]propylamino]heptylamino]propyl]-2-(2-methylheptyl)guanidine?
The InChIKey is XOMDMIUDKSOTER-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H66N8/c1-3-4-10-17-28(2)26-38-30(32)36-24-15-22-34-20-13-8-5-9-14-21-35-23-16-25-37-31(33)39-27-29-18-11-6-7-12-19-29/h28-29,34-35H,3-27H2,1-2H3,(H3,32,36,38)(H3,33,37,39).
What are the key properties of 1-[3-[7-[3-[[N'-(cycloheptylmethyl)carbamimidoyl]amino]propylamino]heptylamino]propyl]-2-(2-methylheptyl)guanidine?
1-[3-[7-[3-[[N'-(cycloheptylmethyl)carbamimidoyl]amino]propylamino]heptylamino]propyl]-2-(2-methylheptyl)guanidine has a molecular weight of 550.93 g/mol, XLogP of 4.89, 24 rotatable bonds, 6 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[7-[3-[[N'-(cycloheptylmethyl)carbamimidoyl]amino]propylamino]heptylamino]propyl]-2-(2-methylheptyl)guanidine is sourced from PubChem (CID 143412154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).