sodium;[4-(4-anilinobuta-1,3-dienyl)-2-tert-butylchromen-7-ylidene]-bis(3-sulfopropyl)azanium;hydride

C29H38N2NaO7S2+ — CID 173115190

IUPACsodium;[4-(4-anilinobuta-1,3-dienyl)-2-tert-butylchromen-7-ylidene]-bis(3-sulfopropyl)azanium;hydride
SMILESCC(C)(C)c1cc(C=CC=CNc2ccccc2)c2ccc(=[N+](CCCS(=O)(=O)O)CCCS(=O)(=O)O)cc-2o1.[H-].[Na+]
InChIInChI=1S/C29H36N2O7S2.Na.H/c1-29(2,3)28-21-23(11-7-8-16-30-24-12-5-4-6-13-24)26-15-14-25(22-27(26)38-28)31(17-9-19-39(32,33)34)18-10-20-40(35,36)37;;/h4-8,11-16,21-22H,9-10,17-20H2,1-3H3,(H2,32,33,34,35,36,37);;/q;+1;-1/p+1
InChIKeyGRFVFEMHCCEIQH-UHFFFAOYSA-O
MW613.75 g/mol
LogP1.77
Rot. Bonds12

About sodium;[4-(4-anilinobuta-1,3-dienyl)-2-tert-butylchromen-7-ylidene]-bis(3-sulfopropyl)azanium;hydride

sodium;[4-(4-anilinobuta-1,3-dienyl)-2-tert-butylchromen-7-ylidene]-bis(3-sulfopropyl)azanium;hydride (PubChem CID 173115190) has the molecular formula C29H38N2NaO7S2+ and a molecular weight of 613.75 g/mol. Its IUPAC name is sodium;[4-(4-anilinobuta-1,3-dienyl)-2-tert-butylchromen-7-ylidene]-bis(3-sulfopropyl)azanium;hydride.

Molecular Properties

Compound Namesodium;[4-(4-anilinobuta-1,3-dienyl)-2-tert-butylchromen-7-ylidene]-bis(3-sulfopropyl)azanium;hydride
PubChem CID173115190
Molecular FormulaC29H38N2NaO7S2+
Molecular Weight613.75 g/mol
Exact Mass613.20
IUPAC Namesodium;[4-(4-anilinobuta-1,3-dienyl)-2-tert-butylchromen-7-ylidene]-bis(3-sulfopropyl)azanium;hydride
SMILESCC(C)(C)c1cc(C=CC=CNc2ccccc2)c2ccc(=[N+](CCCS(=O)(=O)O)CCCS(=O)(=O)O)cc-2o1.[H-].[Na+]
InChIInChI=1S/C29H36N2O7S2.Na.H/c1-29(2,3)28-21-23(11-7-8-16-30-24-12-5-4-6-13-24)26-15-14-25(22-27(26)38-28)31(17-9-19-39(32,33)34)18-10-20-40(35,36)37;;/h4-8,11-16,21-22H,9-10,17-20H2,1-3H3,(H2,32,33,34,35,36,37);;/q;+1;-1/p+1
InChIKeyGRFVFEMHCCEIQH-UHFFFAOYSA-O
XLogP1.77
TPSA136.92 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500613.75
LogP ≤ 51.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_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;[4-(4-anilinobuta-1,3-dienyl)-2-tert-butylchromen-7-ylidene]-bis(3-sulfopropyl)azanium;hydride?
The IUPAC name of sodium;[4-(4-anilinobuta-1,3-dienyl)-2-tert-butylchromen-7-ylidene]-bis(3-sulfopropyl)azanium;hydride (CID 173115190) is sodium;[4-(4-anilinobuta-1,3-dienyl)-2-tert-butylchromen-7-ylidene]-bis(3-sulfopropyl)azanium;hydride.
What is the SMILES notation for sodium;[4-(4-anilinobuta-1,3-dienyl)-2-tert-butylchromen-7-ylidene]-bis(3-sulfopropyl)azanium;hydride?
The canonical SMILES for sodium;[4-(4-anilinobuta-1,3-dienyl)-2-tert-butylchromen-7-ylidene]-bis(3-sulfopropyl)azanium;hydride is CC(C)(C)c1cc(C=CC=CNc2ccccc2)c2ccc(=[N+](CCCS(=O)(=O)O)CCCS(=O)(=O)O)cc-2o1.[H-].[Na+].
What is the InChIKey of sodium;[4-(4-anilinobuta-1,3-dienyl)-2-tert-butylchromen-7-ylidene]-bis(3-sulfopropyl)azanium;hydride?
The InChIKey is GRFVFEMHCCEIQH-UHFFFAOYSA-O. The full InChI is InChI=1S/C29H36N2O7S2.Na.H/c1-29(2,3)28-21-23(11-7-8-16-30-24-12-5-4-6-13-24)26-15-14-25(22-27(26)38-28)31(17-9-19-39(32,33)34)18-10-20-40(35,36)37;;/h4-8,11-16,21-22H,9-10,17-20H2,1-3H3,(H2,32,33,34,35,36,37);;/q;+1;-1/p+1.
What are the key properties of sodium;[4-(4-anilinobuta-1,3-dienyl)-2-tert-butylchromen-7-ylidene]-bis(3-sulfopropyl)azanium;hydride?
sodium;[4-(4-anilinobuta-1,3-dienyl)-2-tert-butylchromen-7-ylidene]-bis(3-sulfopropyl)azanium;hydride has a molecular weight of 613.75 g/mol, XLogP of 1.77, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;[4-(4-anilinobuta-1,3-dienyl)-2-tert-butylchromen-7-ylidene]-bis(3-sulfopropyl)azanium;hydride is sourced from PubChem (CID 173115190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).