2-methyl-1-[3-(4-methyl-1,4-diazepan-1-yl)propyl]-3-(7-methyloctyl)guanidine;hydroiodide

C20H44IN5 — CID 111204601

IUPAC2-methyl-1-[3-(4-methyl-1,4-diazepan-1-yl)propyl]-3-(7-methyloctyl)guanidine;hydroiodide
SMILESC/N=C(\NCCCCCCC(C)C)NCCCN1CCCN(C)CC1.I
InChIInChI=1S/C20H43N5.HI/c1-19(2)11-7-5-6-8-12-22-20(21-3)23-13-9-15-25-16-10-14-24(4)17-18-25;/h19H,5-18H2,1-4H3,(H2,21,22,23);1H
InChIKeyWKUIBTQKOYOXCY-UHFFFAOYSA-N
MW481.51 g/mol
LogP3.40
Rot. Bonds11

About 2-methyl-1-[3-(4-methyl-1,4-diazepan-1-yl)propyl]-3-(7-methyloctyl)guanidine;hydroiodide

2-methyl-1-[3-(4-methyl-1,4-diazepan-1-yl)propyl]-3-(7-methyloctyl)guanidine;hydroiodide (PubChem CID 111204601) has the molecular formula C20H44IN5 and a molecular weight of 481.51 g/mol. Its IUPAC name is 2-methyl-1-[3-(4-methyl-1,4-diazepan-1-yl)propyl]-3-(7-methyloctyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-[3-(4-methyl-1,4-diazepan-1-yl)propyl]-3-(7-methyloctyl)guanidine;hydroiodide
PubChem CID111204601
Molecular FormulaC20H44IN5
Molecular Weight481.51 g/mol
Exact Mass481.26
IUPAC Name2-methyl-1-[3-(4-methyl-1,4-diazepan-1-yl)propyl]-3-(7-methyloctyl)guanidine;hydroiodide
SMILESC/N=C(\NCCCCCCC(C)C)NCCCN1CCCN(C)CC1.I
InChIInChI=1S/C20H43N5.HI/c1-19(2)11-7-5-6-8-12-22-20(21-3)23-13-9-15-25-16-10-14-24(4)17-18-25;/h19H,5-18H2,1-4H3,(H2,21,22,23);1H
InChIKeyWKUIBTQKOYOXCY-UHFFFAOYSA-N
XLogP3.40
TPSA42.90 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.51
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2-methyl-1-(5-methylhexyl)-3-(3-pyrrolidin-1-ylpropyl)guanidine
CID 111579931
2-methyl-1-[3-(4-methyl-1,4-diazepan-1-yl)propyl]-3-(5-methylhexan-2-yl)guanidine
CID 111203186
2-methyl-1-[3-(4-methyl-1,4-diazepan-1-yl)propyl]-3-pentylguanidine
CID 111130294
1-butyl-2-methyl-3-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine
CID 111152014
1-[4-(4-ethylpiperazin-1-yl)butyl]-2-methyl-3-(5-methylhexyl)guanidine
CID 111580194
2-methyl-1-(4-methylpentyl)-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111416788
2-methyl-1-(7-methyloctyl)-3-[(1-methylpiperidin-3-yl)methyl]guanidine;hydroiodide
CID 111762920
1-(3-butoxypropyl)-2-methyl-3-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine;hydroiodide
CID 111238754
2-methyl-1-[3-(4-methyl-1,4-diazepan-1-yl)propyl]-3-(2-methyl-2-methylsulfanylpropyl)guanidine;hydroiodide
CID 111611075
2-methyl-1-(5-methylhexyl)-3-(4-morpholin-4-ylbutyl)guanidine
CID 111580092
1-(2-ethylhexyl)-2-methyl-3-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine
CID 111128131
1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-2-methyl-3-(7-methyloctyl)guanidine
CID 111204618

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[3-(4-methyl-1,4-diazepan-1-yl)propyl]-3-(7-methyloctyl)guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-[3-(4-methyl-1,4-diazepan-1-yl)propyl]-3-(7-methyloctyl)guanidine;hydroiodide (CID 111204601) is 2-methyl-1-[3-(4-methyl-1,4-diazepan-1-yl)propyl]-3-(7-methyloctyl)guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-[3-(4-methyl-1,4-diazepan-1-yl)propyl]-3-(7-methyloctyl)guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-[3-(4-methyl-1,4-diazepan-1-yl)propyl]-3-(7-methyloctyl)guanidine;hydroiodide is C/N=C(\NCCCCCCC(C)C)NCCCN1CCCN(C)CC1.I.
What is the InChIKey of 2-methyl-1-[3-(4-methyl-1,4-diazepan-1-yl)propyl]-3-(7-methyloctyl)guanidine;hydroiodide?
The InChIKey is WKUIBTQKOYOXCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H43N5.HI/c1-19(2)11-7-5-6-8-12-22-20(21-3)23-13-9-15-25-16-10-14-24(4)17-18-25;/h19H,5-18H2,1-4H3,(H2,21,22,23);1H.
What are the key properties of 2-methyl-1-[3-(4-methyl-1,4-diazepan-1-yl)propyl]-3-(7-methyloctyl)guanidine;hydroiodide?
2-methyl-1-[3-(4-methyl-1,4-diazepan-1-yl)propyl]-3-(7-methyloctyl)guanidine;hydroiodide has a molecular weight of 481.51 g/mol, XLogP of 3.40, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[3-(4-methyl-1,4-diazepan-1-yl)propyl]-3-(7-methyloctyl)guanidine;hydroiodide is sourced from PubChem (CID 111204601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).