sodium;(E)-2-[(2,2-dimethylcyclopropanecarbonyl)amino]-7-sulfohept-2-enoic acid;hydride

C13H22NNaO6S — CID 173371665

IUPACsodium;(E)-2-[(2,2-dimethylcyclopropanecarbonyl)amino]-7-sulfohept-2-enoic acid;hydride
SMILESCC1(C)CC1C(=O)N/C(=C/CCCCS(=O)(=O)O)C(=O)O.[H-].[Na+]
InChIInChI=1S/C13H21NO6S.Na.H/c1-13(2)8-9(13)11(15)14-10(12(16)17)6-4-3-5-7-21(18,19)20;;/h6,9H,3-5,7-8H2,1-2H3,(H,14,15)(H,16,17)(H,18,19,20);;/q;+1;-1/b10-6+;;
InChIKeySCVUHRNJYBETHF-DOLBFOAYSA-N
MW343.38 g/mol
LogP-1.71
Rot. Bonds8

About sodium;(E)-2-[(2,2-dimethylcyclopropanecarbonyl)amino]-7-sulfohept-2-enoic acid;hydride

sodium;(E)-2-[(2,2-dimethylcyclopropanecarbonyl)amino]-7-sulfohept-2-enoic acid;hydride (PubChem CID 173371665) has the molecular formula C13H22NNaO6S and a molecular weight of 343.38 g/mol. Its IUPAC name is sodium;(E)-2-[(2,2-dimethylcyclopropanecarbonyl)amino]-7-sulfohept-2-enoic acid;hydride.

Molecular Properties

Compound Namesodium;(E)-2-[(2,2-dimethylcyclopropanecarbonyl)amino]-7-sulfohept-2-enoic acid;hydride
PubChem CID173371665
Molecular FormulaC13H22NNaO6S
Molecular Weight343.38 g/mol
Exact Mass343.11
IUPAC Namesodium;(E)-2-[(2,2-dimethylcyclopropanecarbonyl)amino]-7-sulfohept-2-enoic acid;hydride
SMILESCC1(C)CC1C(=O)N/C(=C/CCCCS(=O)(=O)O)C(=O)O.[H-].[Na+]
InChIInChI=1S/C13H21NO6S.Na.H/c1-13(2)8-9(13)11(15)14-10(12(16)17)6-4-3-5-7-21(18,19)20;;/h6,9H,3-5,7-8H2,1-2H3,(H,14,15)(H,16,17)(H,18,19,20);;/q;+1;-1/b10-6+;;
InChIKeySCVUHRNJYBETHF-DOLBFOAYSA-N
XLogP-1.71
TPSA120.77 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.38
LogP ≤ 5-1.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of sodium;(E)-2-[(2,2-dimethylcyclopropanecarbonyl)amino]-7-sulfohept-2-enoic acid;hydride?
The IUPAC name of sodium;(E)-2-[(2,2-dimethylcyclopropanecarbonyl)amino]-7-sulfohept-2-enoic acid;hydride (CID 173371665) is sodium;(E)-2-[(2,2-dimethylcyclopropanecarbonyl)amino]-7-sulfohept-2-enoic acid;hydride.
What is the SMILES notation for sodium;(E)-2-[(2,2-dimethylcyclopropanecarbonyl)amino]-7-sulfohept-2-enoic acid;hydride?
The canonical SMILES for sodium;(E)-2-[(2,2-dimethylcyclopropanecarbonyl)amino]-7-sulfohept-2-enoic acid;hydride is CC1(C)CC1C(=O)N/C(=C/CCCCS(=O)(=O)O)C(=O)O.[H-].[Na+].
What is the InChIKey of sodium;(E)-2-[(2,2-dimethylcyclopropanecarbonyl)amino]-7-sulfohept-2-enoic acid;hydride?
The InChIKey is SCVUHRNJYBETHF-DOLBFOAYSA-N. The full InChI is InChI=1S/C13H21NO6S.Na.H/c1-13(2)8-9(13)11(15)14-10(12(16)17)6-4-3-5-7-21(18,19)20;;/h6,9H,3-5,7-8H2,1-2H3,(H,14,15)(H,16,17)(H,18,19,20);;/q;+1;-1/b10-6+;;.
What are the key properties of sodium;(E)-2-[(2,2-dimethylcyclopropanecarbonyl)amino]-7-sulfohept-2-enoic acid;hydride?
sodium;(E)-2-[(2,2-dimethylcyclopropanecarbonyl)amino]-7-sulfohept-2-enoic acid;hydride has a molecular weight of 343.38 g/mol, XLogP of -1.71, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;(E)-2-[(2,2-dimethylcyclopropanecarbonyl)amino]-7-sulfohept-2-enoic acid;hydride is sourced from PubChem (CID 173371665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).