1-(2,3-dihydro-1H-inden-5-yl)-2-[3-(methanesulfonamido)propyl]guanidine;hydroiodide

C14H23IN4O2S — CID 111063702

IUPAC1-(2,3-dihydro-1H-inden-5-yl)-2-[3-(methanesulfonamido)propyl]guanidine;hydroiodide
SMILESCS(=O)(=O)NCCC/N=C(\N)Nc1ccc2c(c1)CCC2.I
InChIInChI=1S/C14H22N4O2S.HI/c1-21(19,20)17-9-3-8-16-14(15)18-13-7-6-11-4-2-5-12(11)10-13;/h6-7,10,17H,2-5,8-9H2,1H3,(H3,15,16,18);1H
InChIKeyWDRRHERMIROCNQ-UHFFFAOYSA-N
MW438.34 g/mol
LogP1.46
Rot. Bonds6

About 1-(2,3-dihydro-1H-inden-5-yl)-2-[3-(methanesulfonamido)propyl]guanidine;hydroiodide

1-(2,3-dihydro-1H-inden-5-yl)-2-[3-(methanesulfonamido)propyl]guanidine;hydroiodide (PubChem CID 111063702) has the molecular formula C14H23IN4O2S and a molecular weight of 438.34 g/mol. Its IUPAC name is 1-(2,3-dihydro-1H-inden-5-yl)-2-[3-(methanesulfonamido)propyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(2,3-dihydro-1H-inden-5-yl)-2-[3-(methanesulfonamido)propyl]guanidine;hydroiodide
PubChem CID111063702
Molecular FormulaC14H23IN4O2S
Molecular Weight438.34 g/mol
Exact Mass438.06
IUPAC Name1-(2,3-dihydro-1H-inden-5-yl)-2-[3-(methanesulfonamido)propyl]guanidine;hydroiodide
SMILESCS(=O)(=O)NCCC/N=C(\N)Nc1ccc2c(c1)CCC2.I
InChIInChI=1S/C14H22N4O2S.HI/c1-21(19,20)17-9-3-8-16-14(15)18-13-7-6-11-4-2-5-12(11)10-13;/h6-7,10,17H,2-5,8-9H2,1H3,(H3,15,16,18);1H
InChIKeyWDRRHERMIROCNQ-UHFFFAOYSA-N
XLogP1.46
TPSA96.58 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.34
LogP ≤ 51.46
H-Bond Donors ≤ 53
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

1-(2,3-dihydro-1H-inden-5-yl)-2-[3-[ethylsulfonyl(methyl)amino]propyl]guanidine
CID 111066403
1-(2,3-dihydro-1H-inden-5-yl)-2-(4-methylsulfanylbutyl)guanidine;hydroiodide
CID 111816505
1-(2,3-dihydro-1H-inden-5-yl)-2-[2-(2-methylsulfonylethoxy)ethyl]guanidine
CID 111819792
2-(3-butoxypropyl)-1-(2,3-dihydro-1H-inden-5-yl)guanidine;hydroiodide
CID 111025834
1-(2,3-dihydro-1H-inden-5-yl)-2-[(1-methylsulfonylcyclopropyl)methyl]guanidine
CID 120662740
N-[2-[[amino-(2,3-dihydro-1H-inden-5-ylamino)methylidene]amino]ethyl]-2,2-dimethylpropanamide;hydroiodide
CID 111095009
propan-2-yl 4-[[amino-(2,3-dihydro-1H-inden-5-ylamino)methylidene]amino]butanoate;hydroiodide
CID 110062047
1-(2,3-dihydro-1H-inden-5-yl)-2-[3-(2,6-dimethylmorpholin-4-yl)propyl]guanidine;hydroiodide
CID 111040726
1-(2,3-dihydro-1H-inden-5-yl)-2-[3-(3,5-dimethylpiperidin-1-yl)propyl]guanidine
CID 111057548
1-(2,3-dihydro-1H-inden-5-yl)-2-[2-[ethyl(methyl)amino]ethyl]guanidine;hydroiodide
CID 111085772
1-(2,3-dihydro-1H-inden-5-yl)-2-[3-(2-methoxyethoxy)propyl]guanidine
CID 111035824
1-(2,3-dihydro-1H-inden-5-yl)-2-[3-(2-hydroxyethoxy)propyl]guanidine
CID 110018612

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1H-inden-5-yl)-2-[3-(methanesulfonamido)propyl]guanidine;hydroiodide?
The IUPAC name of 1-(2,3-dihydro-1H-inden-5-yl)-2-[3-(methanesulfonamido)propyl]guanidine;hydroiodide (CID 111063702) is 1-(2,3-dihydro-1H-inden-5-yl)-2-[3-(methanesulfonamido)propyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(2,3-dihydro-1H-inden-5-yl)-2-[3-(methanesulfonamido)propyl]guanidine;hydroiodide?
The canonical SMILES for 1-(2,3-dihydro-1H-inden-5-yl)-2-[3-(methanesulfonamido)propyl]guanidine;hydroiodide is CS(=O)(=O)NCCC/N=C(\N)Nc1ccc2c(c1)CCC2.I.
What is the InChIKey of 1-(2,3-dihydro-1H-inden-5-yl)-2-[3-(methanesulfonamido)propyl]guanidine;hydroiodide?
The InChIKey is WDRRHERMIROCNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N4O2S.HI/c1-21(19,20)17-9-3-8-16-14(15)18-13-7-6-11-4-2-5-12(11)10-13;/h6-7,10,17H,2-5,8-9H2,1H3,(H3,15,16,18);1H.
What are the key properties of 1-(2,3-dihydro-1H-inden-5-yl)-2-[3-(methanesulfonamido)propyl]guanidine;hydroiodide?
1-(2,3-dihydro-1H-inden-5-yl)-2-[3-(methanesulfonamido)propyl]guanidine;hydroiodide has a molecular weight of 438.34 g/mol, XLogP of 1.46, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1H-inden-5-yl)-2-[3-(methanesulfonamido)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111063702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).