sodium 4-[5-phenyl-2-[2-[[5-phenyl-3-(4-sulfonatobutyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-3a,4-dihydro-1,3-benzoxazol-3-yl]butane-1-sulfonate

C39H41N2NaO8S2 — CID 78410988

IUPACsodium 4-[5-phenyl-2-[2-[[5-phenyl-3-(4-sulfonatobutyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-3a,4-dihydro-1,3-benzoxazol-3-yl]butane-1-sulfonate
SMILESCCC(=Cc1oc2ccc(-c3ccccc3)cc2[n+]1CCCCS(=O)(=O)[O-])C=C1OC2=CC=C(c3ccccc3)CC2N1CCCCS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C39H42N2O8S2.Na/c1-2-29(25-38-40(21-9-11-23-50(42,43)44)34-27-32(17-19-36(34)48-38)30-13-5-3-6-14-30)26-39-41(22-10-12-24-51(45,46)47)35-28-33(18-20-37(35)49-39)31-15-7-4-8-16-31;/h3-8,13-20,25-27,35H,2,9-12,21-24,28H2,1H3,(H-,42,43,44,45,46,47);/q;+1/p-1
InChIKeyLZMQOKOSGHNMBV-UHFFFAOYSA-M
MW752.89 g/mol
LogP3.75
Rot. Bonds15

About sodium 4-[5-phenyl-2-[2-[[5-phenyl-3-(4-sulfonatobutyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-3a,4-dihydro-1,3-benzoxazol-3-yl]butane-1-sulfonate

sodium 4-[5-phenyl-2-[2-[[5-phenyl-3-(4-sulfonatobutyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-3a,4-dihydro-1,3-benzoxazol-3-yl]butane-1-sulfonate (PubChem CID 78410988) has the molecular formula C39H41N2NaO8S2 and a molecular weight of 752.89 g/mol. Its IUPAC name is sodium 4-[5-phenyl-2-[2-[[5-phenyl-3-(4-sulfonatobutyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-3a,4-dihydro-1,3-benzoxazol-3-yl]butane-1-sulfonate.

Molecular Properties

Compound Namesodium 4-[5-phenyl-2-[2-[[5-phenyl-3-(4-sulfonatobutyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-3a,4-dihydro-1,3-benzoxazol-3-yl]butane-1-sulfonate
PubChem CID78410988
Molecular FormulaC39H41N2NaO8S2
Molecular Weight752.89 g/mol
Exact Mass752.22
IUPAC Namesodium 4-[5-phenyl-2-[2-[[5-phenyl-3-(4-sulfonatobutyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-3a,4-dihydro-1,3-benzoxazol-3-yl]butane-1-sulfonate
SMILESCCC(=Cc1oc2ccc(-c3ccccc3)cc2[n+]1CCCCS(=O)(=O)[O-])C=C1OC2=CC=C(c3ccccc3)CC2N1CCCCS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C39H42N2O8S2.Na/c1-2-29(25-38-40(21-9-11-23-50(42,43)44)34-27-32(17-19-36(34)48-38)30-13-5-3-6-14-30)26-39-41(22-10-12-24-51(45,46)47)35-28-33(18-20-37(35)49-39)31-15-7-4-8-16-31;/h3-8,13-20,25-27,35H,2,9-12,21-24,28H2,1H3,(H-,42,43,44,45,46,47);/q;+1/p-1
InChIKeyLZMQOKOSGHNMBV-UHFFFAOYSA-M
XLogP3.75
TPSA143.89 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms52
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500752.89
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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-[5-phenyl-2-[2-[[5-phenyl-3-(4-sulfonatobutyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-3a,4-dihydro-1,3-benzoxazol-3-yl]butane-1-sulfonate?
The IUPAC name of sodium 4-[5-phenyl-2-[2-[[5-phenyl-3-(4-sulfonatobutyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-3a,4-dihydro-1,3-benzoxazol-3-yl]butane-1-sulfonate (CID 78410988) is sodium 4-[5-phenyl-2-[2-[[5-phenyl-3-(4-sulfonatobutyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-3a,4-dihydro-1,3-benzoxazol-3-yl]butane-1-sulfonate.
What is the SMILES notation for sodium 4-[5-phenyl-2-[2-[[5-phenyl-3-(4-sulfonatobutyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-3a,4-dihydro-1,3-benzoxazol-3-yl]butane-1-sulfonate?
The canonical SMILES for sodium 4-[5-phenyl-2-[2-[[5-phenyl-3-(4-sulfonatobutyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-3a,4-dihydro-1,3-benzoxazol-3-yl]butane-1-sulfonate is CCC(=Cc1oc2ccc(-c3ccccc3)cc2[n+]1CCCCS(=O)(=O)[O-])C=C1OC2=CC=C(c3ccccc3)CC2N1CCCCS(=O)(=O)[O-].[Na+].
What is the InChIKey of sodium 4-[5-phenyl-2-[2-[[5-phenyl-3-(4-sulfonatobutyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-3a,4-dihydro-1,3-benzoxazol-3-yl]butane-1-sulfonate?
The InChIKey is LZMQOKOSGHNMBV-UHFFFAOYSA-M. The full InChI is InChI=1S/C39H42N2O8S2.Na/c1-2-29(25-38-40(21-9-11-23-50(42,43)44)34-27-32(17-19-36(34)48-38)30-13-5-3-6-14-30)26-39-41(22-10-12-24-51(45,46)47)35-28-33(18-20-37(35)49-39)31-15-7-4-8-16-31;/h3-8,13-20,25-27,35H,2,9-12,21-24,28H2,1H3,(H-,42,43,44,45,46,47);/q;+1/p-1.
What are the key properties of sodium 4-[5-phenyl-2-[2-[[5-phenyl-3-(4-sulfonatobutyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-3a,4-dihydro-1,3-benzoxazol-3-yl]butane-1-sulfonate?
sodium 4-[5-phenyl-2-[2-[[5-phenyl-3-(4-sulfonatobutyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-3a,4-dihydro-1,3-benzoxazol-3-yl]butane-1-sulfonate has a molecular weight of 752.89 g/mol, XLogP of 3.75, 15 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4-[5-phenyl-2-[2-[[5-phenyl-3-(4-sulfonatobutyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-3a,4-dihydro-1,3-benzoxazol-3-yl]butane-1-sulfonate is sourced from PubChem (CID 78410988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).