(2'Z)-2-methyl-2'-[(2E)-2-[[3-(3-sulfonatobutyl)benzo[f][1,3]benzoxazol-3-ium-2-yl]methylidene]butylidene]spiro[azetidin-1-ium-1,3'-benzo[f][1,3]benzoxazol-3-ium]-2-sulfonate

C35H34N2O8S2 — CID 59639252

IUPAC(2'Z)-2-methyl-2'-[(2E)-2-[[3-(3-sulfonatobutyl)benzo[f][1,3]benzoxazol-3-ium-2-yl]methylidene]butylidene]spiro[azetidin-1-ium-1,3'-benzo[f][1,3]benzoxazol-3-ium]-2-sulfonate
SMILESCCC(/C=C1\Oc2cc3ccccc3cc2[N+]12CCC2(C)S(=O)(=O)[O-])=C\c1oc2cc3ccccc3cc2[n+]1CCC(C)S(=O)(=O)[O-]
InChIInChI=1S/C35H34N2O8S2/c1-4-24(17-33-36(15-13-23(2)46(38,39)40)29-19-25-9-5-7-11-27(25)21-31(29)44-33)18-34-37(16-14-35(37,3)47(41,42)43)30-20-26-10-6-8-12-28(26)22-32(30)45-34/h5-12,17-23H,4,13-16H2,1-3H3/b24-17+,34-18-
InChIKeySZOBCNDNVCLMHS-DZENNVFLSA-N
MW674.80 g/mol
LogP6.05
Rot. Bonds8

About (2'Z)-2-methyl-2'-[(2E)-2-[[3-(3-sulfonatobutyl)benzo[f][1,3]benzoxazol-3-ium-2-yl]methylidene]butylidene]spiro[azetidin-1-ium-1,3'-benzo[f][1,3]benzoxazol-3-ium]-2-sulfonate

(2'Z)-2-methyl-2'-[(2E)-2-[[3-(3-sulfonatobutyl)benzo[f][1,3]benzoxazol-3-ium-2-yl]methylidene]butylidene]spiro[azetidin-1-ium-1,3'-benzo[f][1,3]benzoxazol-3-ium]-2-sulfonate (PubChem CID 59639252) has the molecular formula C35H34N2O8S2 and a molecular weight of 674.80 g/mol. Its IUPAC name is (2'Z)-2-methyl-2'-[(2E)-2-[[3-(3-sulfonatobutyl)benzo[f][1,3]benzoxazol-3-ium-2-yl]methylidene]butylidene]spiro[azetidin-1-ium-1,3'-benzo[f][1,3]benzoxazol-3-ium]-2-sulfonate.

Molecular Properties

Compound Name(2'Z)-2-methyl-2'-[(2E)-2-[[3-(3-sulfonatobutyl)benzo[f][1,3]benzoxazol-3-ium-2-yl]methylidene]butylidene]spiro[azetidin-1-ium-1,3'-benzo[f][1,3]benzoxazol-3-ium]-2-sulfonate
PubChem CID59639252
Molecular FormulaC35H34N2O8S2
Molecular Weight674.80 g/mol
Exact Mass674.18
IUPAC Name(2'Z)-2-methyl-2'-[(2E)-2-[[3-(3-sulfonatobutyl)benzo[f][1,3]benzoxazol-3-ium-2-yl]methylidene]butylidene]spiro[azetidin-1-ium-1,3'-benzo[f][1,3]benzoxazol-3-ium]-2-sulfonate
SMILESCCC(/C=C1\Oc2cc3ccccc3cc2[N+]12CCC2(C)S(=O)(=O)[O-])=C\c1oc2cc3ccccc3cc2[n+]1CCC(C)S(=O)(=O)[O-]
InChIInChI=1S/C35H34N2O8S2/c1-4-24(17-33-36(15-13-23(2)46(38,39)40)29-19-25-9-5-7-11-27(25)21-31(29)44-33)18-34-37(16-14-35(37,3)47(41,42)43)30-20-26-10-6-8-12-28(26)22-32(30)45-34/h5-12,17-23H,4,13-16H2,1-3H3/b24-17+,34-18-
InChIKeySZOBCNDNVCLMHS-DZENNVFLSA-N
XLogP6.05
TPSA140.65 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500674.80
LogP ≤ 56.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2'Z)-2-methyl-2'-[(2E)-2-[[3-(3-sulfonatobutyl)benzo[f][1,3]benzoxazol-3-ium-2-yl]methylidene]butylidene]spiro[azetidin-1-ium-1,3'-benzo[f][1,3]benzoxazol-3-ium]-2-sulfonate?
The IUPAC name of (2'Z)-2-methyl-2'-[(2E)-2-[[3-(3-sulfonatobutyl)benzo[f][1,3]benzoxazol-3-ium-2-yl]methylidene]butylidene]spiro[azetidin-1-ium-1,3'-benzo[f][1,3]benzoxazol-3-ium]-2-sulfonate (CID 59639252) is (2'Z)-2-methyl-2'-[(2E)-2-[[3-(3-sulfonatobutyl)benzo[f][1,3]benzoxazol-3-ium-2-yl]methylidene]butylidene]spiro[azetidin-1-ium-1,3'-benzo[f][1,3]benzoxazol-3-ium]-2-sulfonate.
What is the SMILES notation for (2'Z)-2-methyl-2'-[(2E)-2-[[3-(3-sulfonatobutyl)benzo[f][1,3]benzoxazol-3-ium-2-yl]methylidene]butylidene]spiro[azetidin-1-ium-1,3'-benzo[f][1,3]benzoxazol-3-ium]-2-sulfonate?
The canonical SMILES for (2'Z)-2-methyl-2'-[(2E)-2-[[3-(3-sulfonatobutyl)benzo[f][1,3]benzoxazol-3-ium-2-yl]methylidene]butylidene]spiro[azetidin-1-ium-1,3'-benzo[f][1,3]benzoxazol-3-ium]-2-sulfonate is CCC(/C=C1\Oc2cc3ccccc3cc2[N+]12CCC2(C)S(=O)(=O)[O-])=C\c1oc2cc3ccccc3cc2[n+]1CCC(C)S(=O)(=O)[O-].
What is the InChIKey of (2'Z)-2-methyl-2'-[(2E)-2-[[3-(3-sulfonatobutyl)benzo[f][1,3]benzoxazol-3-ium-2-yl]methylidene]butylidene]spiro[azetidin-1-ium-1,3'-benzo[f][1,3]benzoxazol-3-ium]-2-sulfonate?
The InChIKey is SZOBCNDNVCLMHS-DZENNVFLSA-N. The full InChI is InChI=1S/C35H34N2O8S2/c1-4-24(17-33-36(15-13-23(2)46(38,39)40)29-19-25-9-5-7-11-27(25)21-31(29)44-33)18-34-37(16-14-35(37,3)47(41,42)43)30-20-26-10-6-8-12-28(26)22-32(30)45-34/h5-12,17-23H,4,13-16H2,1-3H3/b24-17+,34-18-.
What are the key properties of (2'Z)-2-methyl-2'-[(2E)-2-[[3-(3-sulfonatobutyl)benzo[f][1,3]benzoxazol-3-ium-2-yl]methylidene]butylidene]spiro[azetidin-1-ium-1,3'-benzo[f][1,3]benzoxazol-3-ium]-2-sulfonate?
(2'Z)-2-methyl-2'-[(2E)-2-[[3-(3-sulfonatobutyl)benzo[f][1,3]benzoxazol-3-ium-2-yl]methylidene]butylidene]spiro[azetidin-1-ium-1,3'-benzo[f][1,3]benzoxazol-3-ium]-2-sulfonate has a molecular weight of 674.80 g/mol, XLogP of 6.05, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2'Z)-2-methyl-2'-[(2E)-2-[[3-(3-sulfonatobutyl)benzo[f][1,3]benzoxazol-3-ium-2-yl]methylidene]butylidene]spiro[azetidin-1-ium-1,3'-benzo[f][1,3]benzoxazol-3-ium]-2-sulfonate is sourced from PubChem (CID 59639252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).