sodium;(2S)-2,6-diaminohexanoic acid;N-[4-(dimethylamino)phenyl]iminosulfamate

C14H24N5NaO5S — CID 87704712

IUPACsodium;(2S)-2,6-diaminohexanoic acid;N-[4-(dimethylamino)phenyl]iminosulfamate
SMILESCN(C)c1ccc(/N=N/S(=O)(=O)[O-])cc1.NCCCC[C@H](N)C(=O)O.[Na+]
InChIInChI=1S/C8H11N3O3S.C6H14N2O2.Na/c1-11(2)8-5-3-7(4-6-8)9-10-15(12,13)14;7-4-2-1-3-5(8)6(9)10;/h3-6H,1-2H3,(H,12,13,14);5H,1-4,7-8H2,(H,9,10);/q;;+1/p-1/b10-9+;;/t;5-;/m.0./s1
InChIKeySSRFOEHUHMGJLS-AVALONBMSA-M
MW397.43 g/mol
LogP-2.17
Rot. Bonds8

About sodium;(2S)-2,6-diaminohexanoic acid;N-[4-(dimethylamino)phenyl]iminosulfamate

sodium;(2S)-2,6-diaminohexanoic acid;N-[4-(dimethylamino)phenyl]iminosulfamate (PubChem CID 87704712) has the molecular formula C14H24N5NaO5S and a molecular weight of 397.43 g/mol. Its IUPAC name is sodium;(2S)-2,6-diaminohexanoic acid;N-[4-(dimethylamino)phenyl]iminosulfamate.

Molecular Properties

Compound Namesodium;(2S)-2,6-diaminohexanoic acid;N-[4-(dimethylamino)phenyl]iminosulfamate
PubChem CID87704712
Molecular FormulaC14H24N5NaO5S
Molecular Weight397.43 g/mol
Exact Mass397.14
IUPAC Namesodium;(2S)-2,6-diaminohexanoic acid;N-[4-(dimethylamino)phenyl]iminosulfamate
SMILESCN(C)c1ccc(/N=N/S(=O)(=O)[O-])cc1.NCCCC[C@H](N)C(=O)O.[Na+]
InChIInChI=1S/C8H11N3O3S.C6H14N2O2.Na/c1-11(2)8-5-3-7(4-6-8)9-10-15(12,13)14;7-4-2-1-3-5(8)6(9)10;/h3-6H,1-2H3,(H,12,13,14);5H,1-4,7-8H2,(H,9,10);/q;;+1/p-1/b10-9+;;/t;5-;/m.0./s1
InChIKeySSRFOEHUHMGJLS-AVALONBMSA-M
XLogP-2.17
TPSA174.50 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.43
LogP ≤ 5-2.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-amino-6-[[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]sulfonylamino]hexanoic acid
CID 101250685
(2S)-2,6-diaminohexanoic acid;manganese(2+);sulfate
CID 162033415
(2S)-2,6-diaminohexanoic acid;hydrogen sulfate
CID 10377113
sodium 2,6-diaminohexanoic acid
CID 18320454
calcium;(2S)-2,6-diaminohexanoic acid;carbonate
CID 162223236
sodium;2,6-diaminohexanoic acid;chloride
CID 175575487
2,6-diamino(1,2,3,4,5,6-13C6)hexanoic acid
CID 155890004
4-aminobenzenesulfonic acid;(2R)-2,6-diaminohexanoic acid
CID 88844713
tris((2S)-2,6-diaminohexanoic acid);iron
CID 153408479
2,6-diaminohexanoic acid;titanium
CID 174642581
tetrakis(2,6-diaminohexanoic acid);dihydrochloride
CID 174145709
CID 158432126
CID 158432126

Frequently Asked Questions

What is the IUPAC name of sodium;(2S)-2,6-diaminohexanoic acid;N-[4-(dimethylamino)phenyl]iminosulfamate?
The IUPAC name of sodium;(2S)-2,6-diaminohexanoic acid;N-[4-(dimethylamino)phenyl]iminosulfamate (CID 87704712) is sodium;(2S)-2,6-diaminohexanoic acid;N-[4-(dimethylamino)phenyl]iminosulfamate.
What is the SMILES notation for sodium;(2S)-2,6-diaminohexanoic acid;N-[4-(dimethylamino)phenyl]iminosulfamate?
The canonical SMILES for sodium;(2S)-2,6-diaminohexanoic acid;N-[4-(dimethylamino)phenyl]iminosulfamate is CN(C)c1ccc(/N=N/S(=O)(=O)[O-])cc1.NCCCC[C@H](N)C(=O)O.[Na+].
What is the InChIKey of sodium;(2S)-2,6-diaminohexanoic acid;N-[4-(dimethylamino)phenyl]iminosulfamate?
The InChIKey is SSRFOEHUHMGJLS-AVALONBMSA-M. The full InChI is InChI=1S/C8H11N3O3S.C6H14N2O2.Na/c1-11(2)8-5-3-7(4-6-8)9-10-15(12,13)14;7-4-2-1-3-5(8)6(9)10;/h3-6H,1-2H3,(H,12,13,14);5H,1-4,7-8H2,(H,9,10);/q;;+1/p-1/b10-9+;;/t;5-;/m.0./s1.
What are the key properties of sodium;(2S)-2,6-diaminohexanoic acid;N-[4-(dimethylamino)phenyl]iminosulfamate?
sodium;(2S)-2,6-diaminohexanoic acid;N-[4-(dimethylamino)phenyl]iminosulfamate has a molecular weight of 397.43 g/mol, XLogP of -2.17, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;(2S)-2,6-diaminohexanoic acid;N-[4-(dimethylamino)phenyl]iminosulfamate is sourced from PubChem (CID 87704712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).