bis(3-aminopropyl)-methyl-(3-sulfopropyl)azanium

C10H26N3O3S+ — CID 53495195

IUPACbis(3-aminopropyl)-methyl-(3-sulfopropyl)azanium
SMILESC[N+](CCCN)(CCCN)CCCS(=O)(=O)O
InChIInChI=1S/C10H25N3O3S/c1-13(7-2-5-11,8-3-6-12)9-4-10-17(14,15)16/h2-12H2,1H3/p+1
InChIKeyCFTHOFOCEMIIET-UHFFFAOYSA-O
MW268.40 g/mol
LogP-0.59
Rot. Bonds10

About bis(3-aminopropyl)-methyl-(3-sulfopropyl)azanium

bis(3-aminopropyl)-methyl-(3-sulfopropyl)azanium (PubChem CID 53495195) has the molecular formula C10H26N3O3S+ and a molecular weight of 268.40 g/mol. Its IUPAC name is bis(3-aminopropyl)-methyl-(3-sulfopropyl)azanium.

Molecular Properties

Compound Namebis(3-aminopropyl)-methyl-(3-sulfopropyl)azanium
PubChem CID53495195
Molecular FormulaC10H26N3O3S+
Molecular Weight268.40 g/mol
Exact Mass268.17
IUPAC Namebis(3-aminopropyl)-methyl-(3-sulfopropyl)azanium
SMILESC[N+](CCCN)(CCCN)CCCS(=O)(=O)O
InChIInChI=1S/C10H25N3O3S/c1-13(7-2-5-11,8-3-6-12)9-4-10-17(14,15)16/h2-12H2,1H3/p+1
InChIKeyCFTHOFOCEMIIET-UHFFFAOYSA-O
XLogP-0.59
TPSA106.41 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.40
LogP ≤ 5-0.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

bis(3-aminopropyl)-[4-[bis(3-aminopropyl)-methylazaniumyl]butyl]-methylazanium
CID 140942989
bis(aminomethyl)-methyl-(2-sulfoethyl)azanium
CID 89432733
potassium;3-aminopropane-1-sulfonic acid;chloride
CID 172840895
strontium;3-aminopropane-1-sulfonic acid;hydride
CID 174544625
butan-1-amine;butane-1-sulfonic acid
CID 159596824
4-aminobutane-1-sulfonic acid;butane
CID 172845680
sodium;4-aminobutane-1-sulfonic acid;hydride
CID 173095969
bis(2-hydroxyethyl)-methyl-(3-sulfopropyl)azanium;carboxymethyl(trimethyl)azanium
CID 146597852
propane-1,3-diamine;propane-1-sulfonic acid
CID 88791718
ethyl-dimethyl-(3-sulfopropyl)azanium hydroxide
CID 22486480
dimethyl-propan-2-yl-(3-sulfopropyl)azanium
CID 163820241
(4-amino-4-oxobutyl)-dimethyl-(3-sulfopropyl)azanium
CID 122550419

Frequently Asked Questions

What is the IUPAC name of bis(3-aminopropyl)-methyl-(3-sulfopropyl)azanium?
The IUPAC name of bis(3-aminopropyl)-methyl-(3-sulfopropyl)azanium (CID 53495195) is bis(3-aminopropyl)-methyl-(3-sulfopropyl)azanium.
What is the SMILES notation for bis(3-aminopropyl)-methyl-(3-sulfopropyl)azanium?
The canonical SMILES for bis(3-aminopropyl)-methyl-(3-sulfopropyl)azanium is C[N+](CCCN)(CCCN)CCCS(=O)(=O)O.
What is the InChIKey of bis(3-aminopropyl)-methyl-(3-sulfopropyl)azanium?
The InChIKey is CFTHOFOCEMIIET-UHFFFAOYSA-O. The full InChI is InChI=1S/C10H25N3O3S/c1-13(7-2-5-11,8-3-6-12)9-4-10-17(14,15)16/h2-12H2,1H3/p+1.
What are the key properties of bis(3-aminopropyl)-methyl-(3-sulfopropyl)azanium?
bis(3-aminopropyl)-methyl-(3-sulfopropyl)azanium has a molecular weight of 268.40 g/mol, XLogP of -0.59, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3-aminopropyl)-methyl-(3-sulfopropyl)azanium is sourced from PubChem (CID 53495195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).