[[N'-(6-aminohexyl)carbamimidoyl]amino] methanesulfonate

C8H20N4O3S — CID 142675553

IUPAC[[N'-(6-aminohexyl)carbamimidoyl]amino] methanesulfonate
SMILESCS(=O)(=O)ON/C(N)=N/CCCCCCN
InChIInChI=1S/C8H20N4O3S/c1-16(13,14)15-12-8(10)11-7-5-3-2-4-6-9/h2-7,9H2,1H3,(H3,10,11,12)
InChIKeyMGHFSPCAOYNOPS-UHFFFAOYSA-N
MW252.34 g/mol
LogP-0.70
Rot. Bonds8

About [[N'-(6-aminohexyl)carbamimidoyl]amino] methanesulfonate

[[N'-(6-aminohexyl)carbamimidoyl]amino] methanesulfonate (PubChem CID 142675553) has the molecular formula C8H20N4O3S and a molecular weight of 252.34 g/mol. Its IUPAC name is [[N'-(6-aminohexyl)carbamimidoyl]amino] methanesulfonate.

Molecular Properties

Compound Name[[N'-(6-aminohexyl)carbamimidoyl]amino] methanesulfonate
PubChem CID142675553
Molecular FormulaC8H20N4O3S
Molecular Weight252.34 g/mol
Exact Mass252.13
IUPAC Name[[N'-(6-aminohexyl)carbamimidoyl]amino] methanesulfonate
SMILESCS(=O)(=O)ON/C(N)=N/CCCCCCN
InChIInChI=1S/C8H20N4O3S/c1-16(13,14)15-12-8(10)11-7-5-3-2-4-6-9/h2-7,9H2,1H3,(H3,10,11,12)
InChIKeyMGHFSPCAOYNOPS-UHFFFAOYSA-N
XLogP-0.70
TPSA119.80 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.34
LogP ≤ 5-0.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(4-aminobutyl)guanidine;sulfuric acid
CID 2794990
butane-1,4-diamine;methanesulfonic acid
CID 160759082
acetic acid;2-(22-aminodocosyl)guanidine
CID 172684363
2-(3-aminopropyl)-1-[N'-(3-aminopropyl)carbamimidoyl]guanidine
CID 150669227
2-(4-aminobutyl)guanidine
CID 22560045
2-hexyl-1-(2-methylsulfonylethyl)guanidine
CID 111063406
1-amino-2-(3-aminopropyl)guanidine
CID 130567724
2-pentyl-1-sulfamoylguanidine
CID 119097746
2-amino-5-(diaminomethylideneamino)pentanoic acid;2,6-diaminohexanoic acid;methanesulfonic acid
CID 121440262
tert-butyl N'-(4-aminobutyl)carbamimidate
CID 142246311
1-[N'-[8-[[amino-[(N'-hexylcarbamimidoyl)amino]methylidene]amino]octyl]carbamimidoyl]-2-hexylguanidine
CID 90672033
1-[N'-[4-[[amino-[(N'-nonylcarbamimidoyl)amino]methylidene]amino]butyl]carbamimidoyl]-2-nonylguanidine
CID 90672025

Frequently Asked Questions

What is the IUPAC name of [[N'-(6-aminohexyl)carbamimidoyl]amino] methanesulfonate?
The IUPAC name of [[N'-(6-aminohexyl)carbamimidoyl]amino] methanesulfonate (CID 142675553) is [[N'-(6-aminohexyl)carbamimidoyl]amino] methanesulfonate.
What is the SMILES notation for [[N'-(6-aminohexyl)carbamimidoyl]amino] methanesulfonate?
The canonical SMILES for [[N'-(6-aminohexyl)carbamimidoyl]amino] methanesulfonate is CS(=O)(=O)ON/C(N)=N/CCCCCCN.
What is the InChIKey of [[N'-(6-aminohexyl)carbamimidoyl]amino] methanesulfonate?
The InChIKey is MGHFSPCAOYNOPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H20N4O3S/c1-16(13,14)15-12-8(10)11-7-5-3-2-4-6-9/h2-7,9H2,1H3,(H3,10,11,12).
What are the key properties of [[N'-(6-aminohexyl)carbamimidoyl]amino] methanesulfonate?
[[N'-(6-aminohexyl)carbamimidoyl]amino] methanesulfonate has a molecular weight of 252.34 g/mol, XLogP of -0.70, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [[N'-(6-aminohexyl)carbamimidoyl]amino] methanesulfonate is sourced from PubChem (CID 142675553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).