hexasodium;bis(3-[3-[(3-carboxy-2-methylbutanoyl)amino]propyl-dimethylazaniumyl]propane-1-sulfonate);tris(3-chloropropane-1-sulfonate);2-(dimethylamino)ethyl 2,2-dimethylbutanoate;4-[3-(dimethylamino)propylamino]-2,3-dimethyl-4-oxobutanoic acid;N-[3-(dimethylamino)propyl]-2-methylbutanamide;bis(3-[2-(2,2-dimethylbutanoyloxy)ethyl-dimethylazaniumyl]propane-1-sulfonate);bis(3-[dimethyl-[3-(2-methylbutanoylamino)propyl]azaniumyl]propane-1-sulfonate);tris(oxathiolane 2,2-dioxide);chloride;dihydrochloride

C129H269Cl6N15Na6O54S12+2 — CID 162136838

IUPAChexasodium;bis(3-[3-[(3-carboxy-2-methylbutanoyl)amino]propyl-dimethylazaniumyl]propane-1-sulfonate);tris(3-chloropropane-1-sulfonate);2-(dimethylamino)ethyl 2,2-dimethylbutanoate;4-[3-(dimethylamino)propylamino]-2,3-dimethyl-4-oxobutanoic acid;N-[3-(dimethylamino)propyl]-2-methylbutanamide;bis(3-[2-(2,2-dimethylbutanoyloxy)ethyl-dimethylazaniumyl]propane-1-sulfonate);bis(3-[dimethyl-[3-(2-methylbutanoylamino)propyl]azaniumyl]propane-1-sulfonate);tris(oxathiolane 2,2-dioxide);chloride;dihydrochloride
SMILESCC(C(=O)O)C(C)C(=O)NCCCN(C)C.CC(C(=O)O)C(C)C(=O)NCCC[N+](C)(C)CCCS(=O)(=O)[O-].CC(C(=O)O)C(C)C(=O)NCCC[N+](C)(C)CCCS(=O)(=O)[O-].CCC(C)(C)C(=O)OCCN(C)C.CCC(C)(C)C(=O)OCC[N+](C)(C)CCCS(=O)(=O)[O-].CCC(C)(C)C(=O)OCC[N+](C)(C)CCCS(=O)(=O)[O-].CCC(C)C(=O)NCCCN(C)C.CCC(C)C(=O)NCCC[N+](C)(C)CCCS(=O)(=O)[O-].CCC(C)C(=O)NCCC[N+](C)(C)CCCS(=O)(=O)[O-].Cl.Cl.O=S(=O)([O-])CCCCl.O=S(=O)([O-])CCCCl.O=S(=O)([O-])CCCCl.O=S1(=O)CCCO1.O=S1(=O)CCCO1.O=S1(=O)CCCO1.[Cl-].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/2C14H28N2O6S.2C13H28N2O4S.2C13H27NO5S.C11H22N2O3.C10H22N2O.C10H21NO2.3C3H7ClO3S.3C3H6O3S.3ClH.6Na/c2*1-11(12(2)14(18)19)13(17)15-7-5-8-16(3,4)9-6-10-23(20,21)22;2*1-5-12(2)13(16)14-8-6-9-15(3,4)10-7-11-20(17,18)19;2*1-6-13(2,3)12(15)19-10-9-14(4,5)8-7-11-20(16,17)18;1-8(9(2)11(15)16)10(14)12-6-5-7-13(3)4;1-5-9(2)10(13)11-7-6-8-12(3)4;1-6-10(2,3)9(12)13-8-7-11(4)5;3*4-2-1-3-8(5,6)7;3*4-7(5)3-1-2-6-7;;;;;;;;;/h2*11-12H,5-10H2,1-4H3,(H2-,15,17,18,19,20,21,22);2*12H,5-11H2,1-4H3,(H-,14,16,17,18,19);2*6-11H2,1-5H3;8-9H,5-7H2,1-4H3,(H,12,14)(H,15,16);9H,5-8H2,1-4H3,(H,11,13);6-8H2,1-5H3;3*1-3H2,(H,5,6,7);3*1-3H2;3*1H;;;;;;/q;;;;;;;;;;;;;;;;;;6*+1/p-4
InChIKeyQCVZCRNDTLDRFM-UHFFFAOYSA-J
MW3630.08 g/mol
LogP-14.62
Rot. Bonds87

About hexasodium;bis(3-[3-[(3-carboxy-2-methylbutanoyl)amino]propyl-dimethylazaniumyl]propane-1-sulfonate);tris(3-chloropropane-1-sulfonate);2-(dimethylamino)ethyl 2,2-dimethylbutanoate;4-[3-(dimethylamino)propylamino]-2,3-dimethyl-4-oxobutanoic acid;N-[3-(dimethylamino)propyl]-2-methylbutanamide;bis(3-[2-(2,2-dimethylbutanoyloxy)ethyl-dimethylazaniumyl]propane-1-sulfonate);bis(3-[dimethyl-[3-(2-methylbutanoylamino)propyl]azaniumyl]propane-1-sulfonate);tris(oxathiolane 2,2-dioxide);chloride;dihydrochloride

hexasodium;bis(3-[3-[(3-carboxy-2-methylbutanoyl)amino]propyl-dimethylazaniumyl]propane-1-sulfonate);tris(3-chloropropane-1-sulfonate);2-(dimethylamino)ethyl 2,2-dimethylbutanoate;4-[3-(dimethylamino)propylamino]-2,3-dimethyl-4-oxobutanoic acid;N-[3-(dimethylamino)propyl]-2-methylbutanamide;bis(3-[2-(2,2-dimethylbutanoyloxy)ethyl-dimethylazaniumyl]propane-1-sulfonate);bis(3-[dimethyl-[3-(2-methylbutanoylamino)propyl]azaniumyl]propane-1-sulfonate);tris(oxathiolane 2,2-dioxide);chloride;dihydrochloride (PubChem CID 162136838) has the molecular formula C129H269Cl6N15Na6O54S12+2 and a molecular weight of 3630.08 g/mol. Its IUPAC name is hexasodium;bis(3-[3-[(3-carboxy-2-methylbutanoyl)amino]propyl-dimethylazaniumyl]propane-1-sulfonate);tris(3-chloropropane-1-sulfonate);2-(dimethylamino)ethyl 2,2-dimethylbutanoate;4-[3-(dimethylamino)propylamino]-2,3-dimethyl-4-oxobutanoic acid;N-[3-(dimethylamino)propyl]-2-methylbutanamide;bis(3-[2-(2,2-dimethylbutanoyloxy)ethyl-dimethylazaniumyl]propane-1-sulfonate);bis(3-[dimethyl-[3-(2-methylbutanoylamino)propyl]azaniumyl]propane-1-sulfonate);tris(oxathiolane 2,2-dioxide);chloride;dihydrochloride.

Molecular Properties

Compound Namehexasodium;bis(3-[3-[(3-carboxy-2-methylbutanoyl)amino]propyl-dimethylazaniumyl]propane-1-sulfonate);tris(3-chloropropane-1-sulfonate);2-(dimethylamino)ethyl 2,2-dimethylbutanoate;4-[3-(dimethylamino)propylamino]-2,3-dimethyl-4-oxobutanoic acid;N-[3-(dimethylamino)propyl]-2-methylbutanamide;bis(3-[2-(2,2-dimethylbutanoyloxy)ethyl-dimethylazaniumyl]propane-1-sulfonate);bis(3-[dimethyl-[3-(2-methylbutanoylamino)propyl]azaniumyl]propane-1-sulfonate);tris(oxathiolane 2,2-dioxide);chloride;dihydrochloride
PubChem CID162136838
Molecular FormulaC129H269Cl6N15Na6O54S12+2
Molecular Weight3630.08 g/mol
Exact Mass3624.29
IUPAC Namehexasodium;bis(3-[3-[(3-carboxy-2-methylbutanoyl)amino]propyl-dimethylazaniumyl]propane-1-sulfonate);tris(3-chloropropane-1-sulfonate);2-(dimethylamino)ethyl 2,2-dimethylbutanoate;4-[3-(dimethylamino)propylamino]-2,3-dimethyl-4-oxobutanoic acid;N-[3-(dimethylamino)propyl]-2-methylbutanamide;bis(3-[2-(2,2-dimethylbutanoyloxy)ethyl-dimethylazaniumyl]propane-1-sulfonate);bis(3-[dimethyl-[3-(2-methylbutanoylamino)propyl]azaniumyl]propane-1-sulfonate);tris(oxathiolane 2,2-dioxide);chloride;dihydrochloride
SMILESCC(C(=O)O)C(C)C(=O)NCCCN(C)C.CC(C(=O)O)C(C)C(=O)NCCC[N+](C)(C)CCCS(=O)(=O)[O-].CC(C(=O)O)C(C)C(=O)NCCC[N+](C)(C)CCCS(=O)(=O)[O-].CCC(C)(C)C(=O)OCCN(C)C.CCC(C)(C)C(=O)OCC[N+](C)(C)CCCS(=O)(=O)[O-].CCC(C)(C)C(=O)OCC[N+](C)(C)CCCS(=O)(=O)[O-].CCC(C)C(=O)NCCCN(C)C.CCC(C)C(=O)NCCC[N+](C)(C)CCCS(=O)(=O)[O-].CCC(C)C(=O)NCCC[N+](C)(C)CCCS(=O)(=O)[O-].Cl.Cl.O=S(=O)([O-])CCCCl.O=S(=O)([O-])CCCCl.O=S(=O)([O-])CCCCl.O=S1(=O)CCCO1.O=S1(=O)CCCO1.O=S1(=O)CCCO1.[Cl-].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/2C14H28N2O6S.2C13H28N2O4S.2C13H27NO5S.C11H22N2O3.C10H22N2O.C10H21NO2.3C3H7ClO3S.3C3H6O3S.3ClH.6Na/c2*1-11(12(2)14(18)19)13(17)15-7-5-8-16(3,4)9-6-10-23(20,21)22;2*1-5-12(2)13(16)14-8-6-9-15(3,4)10-7-11-20(17,18)19;2*1-6-13(2,3)12(15)19-10-9-14(4,5)8-7-11-20(16,17)18;1-8(9(2)11(15)16)10(14)12-6-5-7-13(3)4;1-5-9(2)10(13)11-7-6-8-12(3)4;1-6-10(2,3)9(12)13-8-7-11(4)5;3*4-2-1-3-8(5,6)7;3*4-7(5)3-1-2-6-7;;;;;;;;;/h2*11-12H,5-10H2,1-4H3,(H2-,15,17,18,19,20,21,22);2*12H,5-11H2,1-4H3,(H-,14,16,17,18,19);2*6-11H2,1-5H3;8-9H,5-7H2,1-4H3,(H,12,14)(H,15,16);9H,5-8H2,1-4H3,(H,11,13);6-8H2,1-5H3;3*1-3H2,(H,5,6,7);3*1-3H2;3*1H;;;;;;/q;;;;;;;;;;;;;;;;;;6*+1/p-4
InChIKeyQCVZCRNDTLDRFM-UHFFFAOYSA-J
XLogP-14.62
TPSA1020.03 Ų
H-Bond Donors9
H-Bond Acceptors54
Rotatable Bonds87
Heavy Atoms222
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003630.08
LogP ≤ 5-14.62
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1054

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze hexasodium;bis(3-[3-[(3-carboxy-2-methylbutanoyl)amino]propyl-dimethylazaniumyl]propane-1-sulfonate);tris(3-chloropropane-1-sulfonate);2-(dimethylamino)ethyl 2,2-dimethylbutanoate;4-[3-(dimethylamino)propylamino]-2,3-dimethyl-4-oxobutanoic acid;N-[3-(dimethylamino)propyl]-2-methylbutanamide;bis(3-[2-(2,2-dimethylbutanoyloxy)ethyl-dimethylazaniumyl]propane-1-sulfonate);bis(3-[dimethyl-[3-(2-methylbutanoylamino)propyl]azaniumyl]propane-1-sulfonate);tris(oxathiolane 2,2-dioxide);chloride;dihydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of hexasodium;bis(3-[3-[(3-carboxy-2-methylbutanoyl)amino]propyl-dimethylazaniumyl]propane-1-sulfonate);tris(3-chloropropane-1-sulfonate);2-(dimethylamino)ethyl 2,2-dimethylbutanoate;4-[3-(dimethylamino)propylamino]-2,3-dimethyl-4-oxobutanoic acid;N-[3-(dimethylamino)propyl]-2-methylbutanamide;bis(3-[2-(2,2-dimethylbutanoyloxy)ethyl-dimethylazaniumyl]propane-1-sulfonate);bis(3-[dimethyl-[3-(2-methylbutanoylamino)propyl]azaniumyl]propane-1-sulfonate);tris(oxathiolane 2,2-dioxide);chloride;dihydrochloride?
The IUPAC name of hexasodium;bis(3-[3-[(3-carboxy-2-methylbutanoyl)amino]propyl-dimethylazaniumyl]propane-1-sulfonate);tris(3-chloropropane-1-sulfonate);2-(dimethylamino)ethyl 2,2-dimethylbutanoate;4-[3-(dimethylamino)propylamino]-2,3-dimethyl-4-oxobutanoic acid;N-[3-(dimethylamino)propyl]-2-methylbutanamide;bis(3-[2-(2,2-dimethylbutanoyloxy)ethyl-dimethylazaniumyl]propane-1-sulfonate);bis(3-[dimethyl-[3-(2-methylbutanoylamino)propyl]azaniumyl]propane-1-sulfonate);tris(oxathiolane 2,2-dioxide);chloride;dihydrochloride (CID 162136838) is hexasodium;bis(3-[3-[(3-carboxy-2-methylbutanoyl)amino]propyl-dimethylazaniumyl]propane-1-sulfonate);tris(3-chloropropane-1-sulfonate);2-(dimethylamino)ethyl 2,2-dimethylbutanoate;4-[3-(dimethylamino)propylamino]-2,3-dimethyl-4-oxobutanoic acid;N-[3-(dimethylamino)propyl]-2-methylbutanamide;bis(3-[2-(2,2-dimethylbutanoyloxy)ethyl-dimethylazaniumyl]propane-1-sulfonate);bis(3-[dimethyl-[3-(2-methylbutanoylamino)propyl]azaniumyl]propane-1-sulfonate);tris(oxathiolane 2,2-dioxide);chloride;dihydrochloride.
What is the SMILES notation for hexasodium;bis(3-[3-[(3-carboxy-2-methylbutanoyl)amino]propyl-dimethylazaniumyl]propane-1-sulfonate);tris(3-chloropropane-1-sulfonate);2-(dimethylamino)ethyl 2,2-dimethylbutanoate;4-[3-(dimethylamino)propylamino]-2,3-dimethyl-4-oxobutanoic acid;N-[3-(dimethylamino)propyl]-2-methylbutanamide;bis(3-[2-(2,2-dimethylbutanoyloxy)ethyl-dimethylazaniumyl]propane-1-sulfonate);bis(3-[dimethyl-[3-(2-methylbutanoylamino)propyl]azaniumyl]propane-1-sulfonate);tris(oxathiolane 2,2-dioxide);chloride;dihydrochloride?
The canonical SMILES for hexasodium;bis(3-[3-[(3-carboxy-2-methylbutanoyl)amino]propyl-dimethylazaniumyl]propane-1-sulfonate);tris(3-chloropropane-1-sulfonate);2-(dimethylamino)ethyl 2,2-dimethylbutanoate;4-[3-(dimethylamino)propylamino]-2,3-dimethyl-4-oxobutanoic acid;N-[3-(dimethylamino)propyl]-2-methylbutanamide;bis(3-[2-(2,2-dimethylbutanoyloxy)ethyl-dimethylazaniumyl]propane-1-sulfonate);bis(3-[dimethyl-[3-(2-methylbutanoylamino)propyl]azaniumyl]propane-1-sulfonate);tris(oxathiolane 2,2-dioxide);chloride;dihydrochloride is CC(C(=O)O)C(C)C(=O)NCCCN(C)C.CC(C(=O)O)C(C)C(=O)NCCC[N+](C)(C)CCCS(=O)(=O)[O-].CC(C(=O)O)C(C)C(=O)NCCC[N+](C)(C)CCCS(=O)(=O)[O-].CCC(C)(C)C(=O)OCCN(C)C.CCC(C)(C)C(=O)OCC[N+](C)(C)CCCS(=O)(=O)[O-].CCC(C)(C)C(=O)OCC[N+](C)(C)CCCS(=O)(=O)[O-].CCC(C)C(=O)NCCCN(C)C.CCC(C)C(=O)NCCC[N+](C)(C)CCCS(=O)(=O)[O-].CCC(C)C(=O)NCCC[N+](C)(C)CCCS(=O)(=O)[O-].Cl.Cl.O=S(=O)([O-])CCCCl.O=S(=O)([O-])CCCCl.O=S(=O)([O-])CCCCl.O=S1(=O)CCCO1.O=S1(=O)CCCO1.O=S1(=O)CCCO1.[Cl-].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].
What is the InChIKey of hexasodium;bis(3-[3-[(3-carboxy-2-methylbutanoyl)amino]propyl-dimethylazaniumyl]propane-1-sulfonate);tris(3-chloropropane-1-sulfonate);2-(dimethylamino)ethyl 2,2-dimethylbutanoate;4-[3-(dimethylamino)propylamino]-2,3-dimethyl-4-oxobutanoic acid;N-[3-(dimethylamino)propyl]-2-methylbutanamide;bis(3-[2-(2,2-dimethylbutanoyloxy)ethyl-dimethylazaniumyl]propane-1-sulfonate);bis(3-[dimethyl-[3-(2-methylbutanoylamino)propyl]azaniumyl]propane-1-sulfonate);tris(oxathiolane 2,2-dioxide);chloride;dihydrochloride?
The InChIKey is QCVZCRNDTLDRFM-UHFFFAOYSA-J. The full InChI is InChI=1S/2C14H28N2O6S.2C13H28N2O4S.2C13H27NO5S.C11H22N2O3.C10H22N2O.C10H21NO2.3C3H7ClO3S.3C3H6O3S.3ClH.6Na/c2*1-11(12(2)14(18)19)13(17)15-7-5-8-16(3,4)9-6-10-23(20,21)22;2*1-5-12(2)13(16)14-8-6-9-15(3,4)10-7-11-20(17,18)19;2*1-6-13(2,3)12(15)19-10-9-14(4,5)8-7-11-20(16,17)18;1-8(9(2)11(15)16)10(14)12-6-5-7-13(3)4;1-5-9(2)10(13)11-7-6-8-12(3)4;1-6-10(2,3)9(12)13-8-7-11(4)5;3*4-2-1-3-8(5,6)7;3*4-7(5)3-1-2-6-7;;;;;;;;;/h2*11-12H,5-10H2,1-4H3,(H2-,15,17,18,19,20,21,22);2*12H,5-11H2,1-4H3,(H-,14,16,17,18,19);2*6-11H2,1-5H3;8-9H,5-7H2,1-4H3,(H,12,14)(H,15,16);9H,5-8H2,1-4H3,(H,11,13);6-8H2,1-5H3;3*1-3H2,(H,5,6,7);3*1-3H2;3*1H;;;;;;/q;;;;;;;;;;;;;;;;;;6*+1/p-4.
What are the key properties of hexasodium;bis(3-[3-[(3-carboxy-2-methylbutanoyl)amino]propyl-dimethylazaniumyl]propane-1-sulfonate);tris(3-chloropropane-1-sulfonate);2-(dimethylamino)ethyl 2,2-dimethylbutanoate;4-[3-(dimethylamino)propylamino]-2,3-dimethyl-4-oxobutanoic acid;N-[3-(dimethylamino)propyl]-2-methylbutanamide;bis(3-[2-(2,2-dimethylbutanoyloxy)ethyl-dimethylazaniumyl]propane-1-sulfonate);bis(3-[dimethyl-[3-(2-methylbutanoylamino)propyl]azaniumyl]propane-1-sulfonate);tris(oxathiolane 2,2-dioxide);chloride;dihydrochloride?
hexasodium;bis(3-[3-[(3-carboxy-2-methylbutanoyl)amino]propyl-dimethylazaniumyl]propane-1-sulfonate);tris(3-chloropropane-1-sulfonate);2-(dimethylamino)ethyl 2,2-dimethylbutanoate;4-[3-(dimethylamino)propylamino]-2,3-dimethyl-4-oxobutanoic acid;N-[3-(dimethylamino)propyl]-2-methylbutanamide;bis(3-[2-(2,2-dimethylbutanoyloxy)ethyl-dimethylazaniumyl]propane-1-sulfonate);bis(3-[dimethyl-[3-(2-methylbutanoylamino)propyl]azaniumyl]propane-1-sulfonate);tris(oxathiolane 2,2-dioxide);chloride;dihydrochloride has a molecular weight of 3630.08 g/mol, XLogP of -14.62, 87 rotatable bonds, 9 hydrogen bond donors, and 54 hydrogen bond acceptors.
Where does this data come from?
All data for hexasodium;bis(3-[3-[(3-carboxy-2-methylbutanoyl)amino]propyl-dimethylazaniumyl]propane-1-sulfonate);tris(3-chloropropane-1-sulfonate);2-(dimethylamino)ethyl 2,2-dimethylbutanoate;4-[3-(dimethylamino)propylamino]-2,3-dimethyl-4-oxobutanoic acid;N-[3-(dimethylamino)propyl]-2-methylbutanamide;bis(3-[2-(2,2-dimethylbutanoyloxy)ethyl-dimethylazaniumyl]propane-1-sulfonate);bis(3-[dimethyl-[3-(2-methylbutanoylamino)propyl]azaniumyl]propane-1-sulfonate);tris(oxathiolane 2,2-dioxide);chloride;dihydrochloride is sourced from PubChem (CID 162136838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).