sodium;hydride;4-[4-(prop-2-enoylamino)butoxy]naphthalene-2,7-disulfonic acid

C17H20NNaO8S2 — CID 173387108

IUPACsodium;hydride;4-[4-(prop-2-enoylamino)butoxy]naphthalene-2,7-disulfonic acid
SMILESC=CC(=O)NCCCCOc1cc(S(=O)(=O)O)cc2cc(S(=O)(=O)O)ccc12.[H-].[Na+]
InChIInChI=1S/C17H19NO8S2.Na.H/c1-2-17(19)18-7-3-4-8-26-16-11-14(28(23,24)25)10-12-9-13(27(20,21)22)5-6-15(12)16;;/h2,5-6,9-11H,1,3-4,7-8H2,(H,18,19)(H,20,21,22)(H,23,24,25);;/q;+1;-1
InChIKeyAJTHWFXYMFHIPL-UHFFFAOYSA-N
MW453.47 g/mol
LogP-1.09
Rot. Bonds9

About sodium;hydride;4-[4-(prop-2-enoylamino)butoxy]naphthalene-2,7-disulfonic acid

sodium;hydride;4-[4-(prop-2-enoylamino)butoxy]naphthalene-2,7-disulfonic acid (PubChem CID 173387108) has the molecular formula C17H20NNaO8S2 and a molecular weight of 453.47 g/mol. Its IUPAC name is sodium;hydride;4-[4-(prop-2-enoylamino)butoxy]naphthalene-2,7-disulfonic acid.

Molecular Properties

Compound Namesodium;hydride;4-[4-(prop-2-enoylamino)butoxy]naphthalene-2,7-disulfonic acid
PubChem CID173387108
Molecular FormulaC17H20NNaO8S2
Molecular Weight453.47 g/mol
Exact Mass453.05
IUPAC Namesodium;hydride;4-[4-(prop-2-enoylamino)butoxy]naphthalene-2,7-disulfonic acid
SMILESC=CC(=O)NCCCCOc1cc(S(=O)(=O)O)cc2cc(S(=O)(=O)O)ccc12.[H-].[Na+]
InChIInChI=1S/C17H19NO8S2.Na.H/c1-2-17(19)18-7-3-4-8-26-16-11-14(28(23,24)25)10-12-9-13(27(20,21)22)5-6-15(12)16;;/h2,5-6,9-11H,1,3-4,7-8H2,(H,18,19)(H,20,21,22)(H,23,24,25);;/q;+1;-1
InChIKeyAJTHWFXYMFHIPL-UHFFFAOYSA-N
XLogP-1.09
TPSA147.07 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.47
LogP ≤ 5-1.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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;hydride;4-[4-(prop-2-enoylamino)butoxy]naphthalene-2,7-disulfonic acid?
The IUPAC name of sodium;hydride;4-[4-(prop-2-enoylamino)butoxy]naphthalene-2,7-disulfonic acid (CID 173387108) is sodium;hydride;4-[4-(prop-2-enoylamino)butoxy]naphthalene-2,7-disulfonic acid.
What is the SMILES notation for sodium;hydride;4-[4-(prop-2-enoylamino)butoxy]naphthalene-2,7-disulfonic acid?
The canonical SMILES for sodium;hydride;4-[4-(prop-2-enoylamino)butoxy]naphthalene-2,7-disulfonic acid is C=CC(=O)NCCCCOc1cc(S(=O)(=O)O)cc2cc(S(=O)(=O)O)ccc12.[H-].[Na+].
What is the InChIKey of sodium;hydride;4-[4-(prop-2-enoylamino)butoxy]naphthalene-2,7-disulfonic acid?
The InChIKey is AJTHWFXYMFHIPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO8S2.Na.H/c1-2-17(19)18-7-3-4-8-26-16-11-14(28(23,24)25)10-12-9-13(27(20,21)22)5-6-15(12)16;;/h2,5-6,9-11H,1,3-4,7-8H2,(H,18,19)(H,20,21,22)(H,23,24,25);;/q;+1;-1.
What are the key properties of sodium;hydride;4-[4-(prop-2-enoylamino)butoxy]naphthalene-2,7-disulfonic acid?
sodium;hydride;4-[4-(prop-2-enoylamino)butoxy]naphthalene-2,7-disulfonic acid has a molecular weight of 453.47 g/mol, XLogP of -1.09, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;hydride;4-[4-(prop-2-enoylamino)butoxy]naphthalene-2,7-disulfonic acid is sourced from PubChem (CID 173387108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).