(N-ethyl-N,N'-dimethylcarbamimidoyl)-dimethyl-(3-sulfopropyl)azanium

C10H24N3O3S+ — CID 118599646

IUPAC(N-ethyl-N,N'-dimethylcarbamimidoyl)-dimethyl-(3-sulfopropyl)azanium
SMILESCCN(C)/C(=N\C)[N+](C)(C)CCCS(=O)(=O)O
InChIInChI=1S/C10H23N3O3S/c1-6-12(3)10(11-2)13(4,5)8-7-9-17(14,15)16/h6-9H2,1-5H3/p+1/b11-10+
InChIKeySHGSTAMSQYAIFE-ZHACJKMWSA-O
MW266.39 g/mol
LogP0.28
Rot. Bonds5

About (N-ethyl-N,N'-dimethylcarbamimidoyl)-dimethyl-(3-sulfopropyl)azanium

(N-ethyl-N,N'-dimethylcarbamimidoyl)-dimethyl-(3-sulfopropyl)azanium (PubChem CID 118599646) has the molecular formula C10H24N3O3S+ and a molecular weight of 266.39 g/mol. Its IUPAC name is (N-ethyl-N,N'-dimethylcarbamimidoyl)-dimethyl-(3-sulfopropyl)azanium.

Molecular Properties

Compound Name(N-ethyl-N,N'-dimethylcarbamimidoyl)-dimethyl-(3-sulfopropyl)azanium
PubChem CID118599646
Molecular FormulaC10H24N3O3S+
Molecular Weight266.39 g/mol
Exact Mass266.15
IUPAC Name(N-ethyl-N,N'-dimethylcarbamimidoyl)-dimethyl-(3-sulfopropyl)azanium
SMILESCCN(C)/C(=N\C)[N+](C)(C)CCCS(=O)(=O)O
InChIInChI=1S/C10H23N3O3S/c1-6-12(3)10(11-2)13(4,5)8-7-9-17(14,15)16/h6-9H2,1-5H3/p+1/b11-10+
InChIKeySHGSTAMSQYAIFE-ZHACJKMWSA-O
XLogP0.28
TPSA69.97 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.39
LogP ≤ 50.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

ethyl-dimethyl-(3-sulfopropyl)azanium hydroxide
CID 22486480
dimethyl-octadecanoyl-(3-sulfopropyl)azanium
CID 101150998
3-[methyl-[methyl(3-sulfopropyl)carbamoyl]amino]propane-1-sulfonic acid
CID 58598637
dimethyl-prop-2-enoyl-(3-sulfopropyl)azanium hydroxide
CID 159932098
12-[dimethyl(3-sulfopropyl)azaniumyl]dodecyl-dodecyl-dimethylazanium
CID 15497410
8-[dimethyl(3-sulfopropyl)azaniumyl]octyl-dodecyl-dimethylazanium
CID 11753426
butane-1-sulfonic acid;sulfane
CID 174687882
4-[ethyl(methyl)amino]butane-1-sulfonic acid
CID 54170447
tri(pentadecyl)-(3-sulfopropyl)azanium
CID 101285425
dimethyl-propan-2-yl-(3-sulfopropyl)azanium
CID 163820241
12-[dimethyl(4-sulfobutyl)azaniumyl]dodecyl-dimethyl-(4-sulfobutyl)azanium
CID 10649858
bis(3-aminopropyl)-methyl-(3-sulfopropyl)azanium
CID 53495195

Frequently Asked Questions

What is the IUPAC name of (N-ethyl-N,N'-dimethylcarbamimidoyl)-dimethyl-(3-sulfopropyl)azanium?
The IUPAC name of (N-ethyl-N,N'-dimethylcarbamimidoyl)-dimethyl-(3-sulfopropyl)azanium (CID 118599646) is (N-ethyl-N,N'-dimethylcarbamimidoyl)-dimethyl-(3-sulfopropyl)azanium.
What is the SMILES notation for (N-ethyl-N,N'-dimethylcarbamimidoyl)-dimethyl-(3-sulfopropyl)azanium?
The canonical SMILES for (N-ethyl-N,N'-dimethylcarbamimidoyl)-dimethyl-(3-sulfopropyl)azanium is CCN(C)/C(=N\C)[N+](C)(C)CCCS(=O)(=O)O.
What is the InChIKey of (N-ethyl-N,N'-dimethylcarbamimidoyl)-dimethyl-(3-sulfopropyl)azanium?
The InChIKey is SHGSTAMSQYAIFE-ZHACJKMWSA-O. The full InChI is InChI=1S/C10H23N3O3S/c1-6-12(3)10(11-2)13(4,5)8-7-9-17(14,15)16/h6-9H2,1-5H3/p+1/b11-10+.
What are the key properties of (N-ethyl-N,N'-dimethylcarbamimidoyl)-dimethyl-(3-sulfopropyl)azanium?
(N-ethyl-N,N'-dimethylcarbamimidoyl)-dimethyl-(3-sulfopropyl)azanium has a molecular weight of 266.39 g/mol, XLogP of 0.28, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (N-ethyl-N,N'-dimethylcarbamimidoyl)-dimethyl-(3-sulfopropyl)azanium is sourced from PubChem (CID 118599646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).