disodium;2,5-bis(prop-2-enoylamino)hexane-1-sulfonate;2,5-bis(prop-2-enoylamino)hexane-1-sulfonic acid;hexa-1,5-diene;methane;prop-2-enenitrile;bis(sulfur trioxide)

C34H55N5Na2O16S4 — CID 159848023

IUPACdisodium;2,5-bis(prop-2-enoylamino)hexane-1-sulfonate;2,5-bis(prop-2-enoylamino)hexane-1-sulfonic acid;hexa-1,5-diene;methane;prop-2-enenitrile;bis(sulfur trioxide)
SMILESC.C=CC#N.C=CC(=O)NC(C)CCC(CS(=O)(=O)O)NC(=O)C=C.C=CC(=O)NC([CH2-])CCC(CS(=O)(=O)[O-])NC(=O)C=C.C=CCCC=C.O=S(=O)=O.O=S(=O)=O.[Na+].[Na+]
InChIInChI=1S/C12H20N2O5S.C12H19N2O5S.C6H10.C3H3N.CH4.2Na.2O3S/c2*1-4-11(15)13-9(3)6-7-10(8-20(17,18)19)14-12(16)5-2;1-3-5-6-4-2;1-2-3-4;;;;2*1-4(2)3/h4-5,9-10H,1-2,6-8H2,3H3,(H,13,15)(H,14,16)(H,17,18,19);4-5,9-10H,1-3,6-8H2,(H,13,15)(H,14,16)(H,17,18,19);3-4H,1-2,5-6H2;2H,1H2;1H4;;;;/q;-1;;;;2*+1;;/p-1
InChIKeySQJAIPPWIOFJPF-UHFFFAOYSA-M
MW964.08 g/mol
LogP-5.03
Rot. Bonds21

About disodium;2,5-bis(prop-2-enoylamino)hexane-1-sulfonate;2,5-bis(prop-2-enoylamino)hexane-1-sulfonic acid;hexa-1,5-diene;methane;prop-2-enenitrile;bis(sulfur trioxide)

disodium;2,5-bis(prop-2-enoylamino)hexane-1-sulfonate;2,5-bis(prop-2-enoylamino)hexane-1-sulfonic acid;hexa-1,5-diene;methane;prop-2-enenitrile;bis(sulfur trioxide) (PubChem CID 159848023) has the molecular formula C34H55N5Na2O16S4 and a molecular weight of 964.08 g/mol. Its IUPAC name is disodium;2,5-bis(prop-2-enoylamino)hexane-1-sulfonate;2,5-bis(prop-2-enoylamino)hexane-1-sulfonic acid;hexa-1,5-diene;methane;prop-2-enenitrile;bis(sulfur trioxide).

Molecular Properties

Compound Namedisodium;2,5-bis(prop-2-enoylamino)hexane-1-sulfonate;2,5-bis(prop-2-enoylamino)hexane-1-sulfonic acid;hexa-1,5-diene;methane;prop-2-enenitrile;bis(sulfur trioxide)
PubChem CID159848023
Molecular FormulaC34H55N5Na2O16S4
Molecular Weight964.08 g/mol
Exact Mass963.23
IUPAC Namedisodium;2,5-bis(prop-2-enoylamino)hexane-1-sulfonate;2,5-bis(prop-2-enoylamino)hexane-1-sulfonic acid;hexa-1,5-diene;methane;prop-2-enenitrile;bis(sulfur trioxide)
SMILESC.C=CC#N.C=CC(=O)NC(C)CCC(CS(=O)(=O)O)NC(=O)C=C.C=CC(=O)NC([CH2-])CCC(CS(=O)(=O)[O-])NC(=O)C=C.C=CCCC=C.O=S(=O)=O.O=S(=O)=O.[Na+].[Na+]
InChIInChI=1S/C12H20N2O5S.C12H19N2O5S.C6H10.C3H3N.CH4.2Na.2O3S/c2*1-4-11(15)13-9(3)6-7-10(8-20(17,18)19)14-12(16)5-2;1-3-5-6-4-2;1-2-3-4;;;;2*1-4(2)3/h4-5,9-10H,1-2,6-8H2,3H3,(H,13,15)(H,14,16)(H,17,18,19);4-5,9-10H,1-3,6-8H2,(H,13,15)(H,14,16)(H,17,18,19);3-4H,1-2,5-6H2;2H,1H2;1H4;;;;/q;-1;;;;2*+1;;/p-1
InChIKeySQJAIPPWIOFJPF-UHFFFAOYSA-M
XLogP-5.03
TPSA354.18 Ų
H-Bond Donors5
H-Bond Acceptors16
Rotatable Bonds21
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500964.08
LogP ≤ 5-5.03
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze disodium;2,5-bis(prop-2-enoylamino)hexane-1-sulfonate;2,5-bis(prop-2-enoylamino)hexane-1-sulfonic acid;hexa-1,5-diene;methane;prop-2-enenitrile;bis(sulfur trioxide) with MolForge

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Related Compounds

2-(prop-2-enoylamino)butane-1-sulfonate
CID 19690629
sodium 2-(prop-2-enoylamino)decane-1-sulfonate
CID 141391834
2-(prop-2-enoylamino)undecane-1-sulfonic acid
CID 156701088
sodium;N-butan-2-ylprop-2-enamide;hydrogen sulfate
CID 23683370
N-[(2S)-1-sulfamoylpropan-2-yl]prop-2-enamide
CID 167837204
sodium;2-methyl-1-(prop-2-enoylamino)propane-1-sulfonate;hydrate
CID 139819058
potassium N-tetradecan-2-ylprop-2-enamide
CID 150704180
N-tridecan-5-ylprop-2-enamide
CID 141277245
bis(prop-2-enoylamino)methanesulfonate
CID 140789014
potassium 1-(prop-2-enoylamino)ethanesulfonate
CID 87553274
sulfane;N-tetradecan-2-ylprop-2-enamide
CID 161423391
CID 172681063
CID 172681063

Frequently Asked Questions

What is the IUPAC name of disodium;2,5-bis(prop-2-enoylamino)hexane-1-sulfonate;2,5-bis(prop-2-enoylamino)hexane-1-sulfonic acid;hexa-1,5-diene;methane;prop-2-enenitrile;bis(sulfur trioxide)?
The IUPAC name of disodium;2,5-bis(prop-2-enoylamino)hexane-1-sulfonate;2,5-bis(prop-2-enoylamino)hexane-1-sulfonic acid;hexa-1,5-diene;methane;prop-2-enenitrile;bis(sulfur trioxide) (CID 159848023) is disodium;2,5-bis(prop-2-enoylamino)hexane-1-sulfonate;2,5-bis(prop-2-enoylamino)hexane-1-sulfonic acid;hexa-1,5-diene;methane;prop-2-enenitrile;bis(sulfur trioxide).
What is the SMILES notation for disodium;2,5-bis(prop-2-enoylamino)hexane-1-sulfonate;2,5-bis(prop-2-enoylamino)hexane-1-sulfonic acid;hexa-1,5-diene;methane;prop-2-enenitrile;bis(sulfur trioxide)?
The canonical SMILES for disodium;2,5-bis(prop-2-enoylamino)hexane-1-sulfonate;2,5-bis(prop-2-enoylamino)hexane-1-sulfonic acid;hexa-1,5-diene;methane;prop-2-enenitrile;bis(sulfur trioxide) is C.C=CC#N.C=CC(=O)NC(C)CCC(CS(=O)(=O)O)NC(=O)C=C.C=CC(=O)NC([CH2-])CCC(CS(=O)(=O)[O-])NC(=O)C=C.C=CCCC=C.O=S(=O)=O.O=S(=O)=O.[Na+].[Na+].
What is the InChIKey of disodium;2,5-bis(prop-2-enoylamino)hexane-1-sulfonate;2,5-bis(prop-2-enoylamino)hexane-1-sulfonic acid;hexa-1,5-diene;methane;prop-2-enenitrile;bis(sulfur trioxide)?
The InChIKey is SQJAIPPWIOFJPF-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H20N2O5S.C12H19N2O5S.C6H10.C3H3N.CH4.2Na.2O3S/c2*1-4-11(15)13-9(3)6-7-10(8-20(17,18)19)14-12(16)5-2;1-3-5-6-4-2;1-2-3-4;;;;2*1-4(2)3/h4-5,9-10H,1-2,6-8H2,3H3,(H,13,15)(H,14,16)(H,17,18,19);4-5,9-10H,1-3,6-8H2,(H,13,15)(H,14,16)(H,17,18,19);3-4H,1-2,5-6H2;2H,1H2;1H4;;;;/q;-1;;;;2*+1;;/p-1.
What are the key properties of disodium;2,5-bis(prop-2-enoylamino)hexane-1-sulfonate;2,5-bis(prop-2-enoylamino)hexane-1-sulfonic acid;hexa-1,5-diene;methane;prop-2-enenitrile;bis(sulfur trioxide)?
disodium;2,5-bis(prop-2-enoylamino)hexane-1-sulfonate;2,5-bis(prop-2-enoylamino)hexane-1-sulfonic acid;hexa-1,5-diene;methane;prop-2-enenitrile;bis(sulfur trioxide) has a molecular weight of 964.08 g/mol, XLogP of -5.03, 21 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;2,5-bis(prop-2-enoylamino)hexane-1-sulfonate;2,5-bis(prop-2-enoylamino)hexane-1-sulfonic acid;hexa-1,5-diene;methane;prop-2-enenitrile;bis(sulfur trioxide) is sourced from PubChem (CID 159848023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).