sodium;tetrakis(2-[1-(aminomethyl)cyclohexyl]acetic acid);hydride;sulfuric acid;hydrate

C36H75N4NaO17S2 — CID 173180921

IUPACsodium;tetrakis(2-[1-(aminomethyl)cyclohexyl]acetic acid);hydride;sulfuric acid;hydrate
SMILESNCC1(CC(=O)O)CCCCC1.NCC1(CC(=O)O)CCCCC1.NCC1(CC(=O)O)CCCCC1.NCC1(CC(=O)O)CCCCC1.O.O=S(=O)(O)O.O=S(=O)(O)O.[H-].[Na+]
InChIInChI=1S/4C9H17NO2.Na.2H2O4S.H2O.H/c4*10-7-9(6-8(11)12)4-2-1-3-5-9;;2*1-5(2,3)4;;/h4*1-7,10H2,(H,11,12);;2*(H2,1,2,3,4);1H2;/q;;;;+1;;;;-1
InChIKeyXBNCUAQDEVSLMA-UHFFFAOYSA-N
MW923.13 g/mol
LogP0.47
Rot. Bonds12

About sodium;tetrakis(2-[1-(aminomethyl)cyclohexyl]acetic acid);hydride;sulfuric acid;hydrate

sodium;tetrakis(2-[1-(aminomethyl)cyclohexyl]acetic acid);hydride;sulfuric acid;hydrate (PubChem CID 173180921) has the molecular formula C36H75N4NaO17S2 and a molecular weight of 923.13 g/mol. Its IUPAC name is sodium;tetrakis(2-[1-(aminomethyl)cyclohexyl]acetic acid);hydride;sulfuric acid;hydrate.

Molecular Properties

Compound Namesodium;tetrakis(2-[1-(aminomethyl)cyclohexyl]acetic acid);hydride;sulfuric acid;hydrate
PubChem CID173180921
Molecular FormulaC36H75N4NaO17S2
Molecular Weight923.13 g/mol
Exact Mass922.45
IUPAC Namesodium;tetrakis(2-[1-(aminomethyl)cyclohexyl]acetic acid);hydride;sulfuric acid;hydrate
SMILESNCC1(CC(=O)O)CCCCC1.NCC1(CC(=O)O)CCCCC1.NCC1(CC(=O)O)CCCCC1.NCC1(CC(=O)O)CCCCC1.O.O=S(=O)(O)O.O=S(=O)(O)O.[H-].[Na+]
InChIInChI=1S/4C9H17NO2.Na.2H2O4S.H2O.H/c4*10-7-9(6-8(11)12)4-2-1-3-5-9;;2*1-5(2,3)4;;/h4*1-7,10H2,(H,11,12);;2*(H2,1,2,3,4);1H2;/q;;;;+1;;;;-1
InChIKeyXBNCUAQDEVSLMA-UHFFFAOYSA-N
XLogP0.47
TPSA433.98 Ų
H-Bond Donors12
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500923.13
LogP ≤ 50.47
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

sodium;2-[1-(aminomethyl)cyclohexyl]acetic acid;hydrate
CID 18668043
2-[1-(aminomethyl)cyclohexyl]acetic acid;hydrobromide
CID 66875980
2-[1-(aminomethyl)cyclohexyl]acetic acid;heptane
CID 19361922
sodium 2-[1-(hydroxymethyl)cyclohexyl]acetic acid
CID 162368007
2-[1-(aminomethyl)-3,3,4,4-tetradeuteriocyclohexyl]acetic acid
CID 25217867
2-[1-(aminomethyl)cyclohexyl]-N-methylacetamide
CID 59780086
2-[1-(aminomethyl)-4,4-dimethylcyclohexyl]acetic acid
CID 10776157
2-[1-(aminomethyl)cyclohexyl]acetic acid;2-carboxyphenolate
CID 86759529
2-[4-(aminomethyl)oxan-4-yl]acetic acid;hydrochloride
CID 45260303
2-[1-(aminomethyl)cyclopentyl]-N-methylacetamide
CID 82503215
2-[1-[[2-[1-(aminomethyl)cyclobutyl]acetyl]amino]cyclopentyl]acetic acid
CID 81168920
4-[[2-[1-(aminomethyl)cyclohexyl]acetyl]amino]pentanoic acid
CID 112547674

Frequently Asked Questions

What is the IUPAC name of sodium;tetrakis(2-[1-(aminomethyl)cyclohexyl]acetic acid);hydride;sulfuric acid;hydrate?
The IUPAC name of sodium;tetrakis(2-[1-(aminomethyl)cyclohexyl]acetic acid);hydride;sulfuric acid;hydrate (CID 173180921) is sodium;tetrakis(2-[1-(aminomethyl)cyclohexyl]acetic acid);hydride;sulfuric acid;hydrate.
What is the SMILES notation for sodium;tetrakis(2-[1-(aminomethyl)cyclohexyl]acetic acid);hydride;sulfuric acid;hydrate?
The canonical SMILES for sodium;tetrakis(2-[1-(aminomethyl)cyclohexyl]acetic acid);hydride;sulfuric acid;hydrate is NCC1(CC(=O)O)CCCCC1.NCC1(CC(=O)O)CCCCC1.NCC1(CC(=O)O)CCCCC1.NCC1(CC(=O)O)CCCCC1.O.O=S(=O)(O)O.O=S(=O)(O)O.[H-].[Na+].
What is the InChIKey of sodium;tetrakis(2-[1-(aminomethyl)cyclohexyl]acetic acid);hydride;sulfuric acid;hydrate?
The InChIKey is XBNCUAQDEVSLMA-UHFFFAOYSA-N. The full InChI is InChI=1S/4C9H17NO2.Na.2H2O4S.H2O.H/c4*10-7-9(6-8(11)12)4-2-1-3-5-9;;2*1-5(2,3)4;;/h4*1-7,10H2,(H,11,12);;2*(H2,1,2,3,4);1H2;/q;;;;+1;;;;-1.
What are the key properties of sodium;tetrakis(2-[1-(aminomethyl)cyclohexyl]acetic acid);hydride;sulfuric acid;hydrate?
sodium;tetrakis(2-[1-(aminomethyl)cyclohexyl]acetic acid);hydride;sulfuric acid;hydrate has a molecular weight of 923.13 g/mol, XLogP of 0.47, 12 rotatable bonds, 12 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;tetrakis(2-[1-(aminomethyl)cyclohexyl]acetic acid);hydride;sulfuric acid;hydrate is sourced from PubChem (CID 173180921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).