3-[2-[(Z)-(3-butyl-5-indol-1-yl-1,3-benzoxazol-2-ylidene)methyl]-5-indol-1-yl-1,3-benzoxazol-3-ium-3-yl]propane-1-sulfonate

C38H34N4O5S — CID 59953304

IUPAC3-[2-[(Z)-(3-butyl-5-indol-1-yl-1,3-benzoxazol-2-ylidene)methyl]-5-indol-1-yl-1,3-benzoxazol-3-ium-3-yl]propane-1-sulfonate
SMILESCCCCN1/C(=C/c2oc3ccc(-n4ccc5ccccc54)cc3[n+]2CCCS(=O)(=O)[O-])Oc2ccc(-n3ccc4ccccc43)cc21
InChIInChI=1S/C38H34N4O5S/c1-2-3-19-41-33-24-29(39-21-17-27-9-4-6-11-31(27)39)13-15-35(33)46-37(41)26-38-42(20-8-23-48(43,44)45)34-25-30(14-16-36(34)47-38)40-22-18-28-10-5-7-12-32(28)40/h4-7,9-18,21-22,24-26H,2-3,8,19-20,23H2,1H3
InChIKeyWRPBKWFYGVHRRX-UHFFFAOYSA-N
MW658.78 g/mol
LogP7.54
Rot. Bonds10

About 3-[2-[(Z)-(3-butyl-5-indol-1-yl-1,3-benzoxazol-2-ylidene)methyl]-5-indol-1-yl-1,3-benzoxazol-3-ium-3-yl]propane-1-sulfonate

3-[2-[(Z)-(3-butyl-5-indol-1-yl-1,3-benzoxazol-2-ylidene)methyl]-5-indol-1-yl-1,3-benzoxazol-3-ium-3-yl]propane-1-sulfonate (PubChem CID 59953304) has the molecular formula C38H34N4O5S and a molecular weight of 658.78 g/mol. Its IUPAC name is 3-[2-[(Z)-(3-butyl-5-indol-1-yl-1,3-benzoxazol-2-ylidene)methyl]-5-indol-1-yl-1,3-benzoxazol-3-ium-3-yl]propane-1-sulfonate.

Molecular Properties

Compound Name3-[2-[(Z)-(3-butyl-5-indol-1-yl-1,3-benzoxazol-2-ylidene)methyl]-5-indol-1-yl-1,3-benzoxazol-3-ium-3-yl]propane-1-sulfonate
PubChem CID59953304
Molecular FormulaC38H34N4O5S
Molecular Weight658.78 g/mol
Exact Mass658.22
IUPAC Name3-[2-[(Z)-(3-butyl-5-indol-1-yl-1,3-benzoxazol-2-ylidene)methyl]-5-indol-1-yl-1,3-benzoxazol-3-ium-3-yl]propane-1-sulfonate
SMILESCCCCN1/C(=C/c2oc3ccc(-n4ccc5ccccc54)cc3[n+]2CCCS(=O)(=O)[O-])Oc2ccc(-n3ccc4ccccc43)cc21
InChIInChI=1S/C38H34N4O5S/c1-2-3-19-41-33-24-29(39-21-17-27-9-4-6-11-31(27)39)13-15-35(33)46-37(41)26-38-42(20-8-23-48(43,44)45)34-25-30(14-16-36(34)47-38)40-22-18-28-10-5-7-12-32(28)40/h4-7,9-18,21-22,24-26H,2-3,8,19-20,23H2,1H3
InChIKeyWRPBKWFYGVHRRX-UHFFFAOYSA-N
XLogP7.54
TPSA96.55 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.78
LogP ≤ 57.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes3A(19)', '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 3-[2-[(Z)-(3-butyl-5-indol-1-yl-1,3-benzoxazol-2-ylidene)methyl]-5-indol-1-yl-1,3-benzoxazol-3-ium-3-yl]propane-1-sulfonate?
The IUPAC name of 3-[2-[(Z)-(3-butyl-5-indol-1-yl-1,3-benzoxazol-2-ylidene)methyl]-5-indol-1-yl-1,3-benzoxazol-3-ium-3-yl]propane-1-sulfonate (CID 59953304) is 3-[2-[(Z)-(3-butyl-5-indol-1-yl-1,3-benzoxazol-2-ylidene)methyl]-5-indol-1-yl-1,3-benzoxazol-3-ium-3-yl]propane-1-sulfonate.
What is the SMILES notation for 3-[2-[(Z)-(3-butyl-5-indol-1-yl-1,3-benzoxazol-2-ylidene)methyl]-5-indol-1-yl-1,3-benzoxazol-3-ium-3-yl]propane-1-sulfonate?
The canonical SMILES for 3-[2-[(Z)-(3-butyl-5-indol-1-yl-1,3-benzoxazol-2-ylidene)methyl]-5-indol-1-yl-1,3-benzoxazol-3-ium-3-yl]propane-1-sulfonate is CCCCN1/C(=C/c2oc3ccc(-n4ccc5ccccc54)cc3[n+]2CCCS(=O)(=O)[O-])Oc2ccc(-n3ccc4ccccc43)cc21.
What is the InChIKey of 3-[2-[(Z)-(3-butyl-5-indol-1-yl-1,3-benzoxazol-2-ylidene)methyl]-5-indol-1-yl-1,3-benzoxazol-3-ium-3-yl]propane-1-sulfonate?
The InChIKey is WRPBKWFYGVHRRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H34N4O5S/c1-2-3-19-41-33-24-29(39-21-17-27-9-4-6-11-31(27)39)13-15-35(33)46-37(41)26-38-42(20-8-23-48(43,44)45)34-25-30(14-16-36(34)47-38)40-22-18-28-10-5-7-12-32(28)40/h4-7,9-18,21-22,24-26H,2-3,8,19-20,23H2,1H3.
What are the key properties of 3-[2-[(Z)-(3-butyl-5-indol-1-yl-1,3-benzoxazol-2-ylidene)methyl]-5-indol-1-yl-1,3-benzoxazol-3-ium-3-yl]propane-1-sulfonate?
3-[2-[(Z)-(3-butyl-5-indol-1-yl-1,3-benzoxazol-2-ylidene)methyl]-5-indol-1-yl-1,3-benzoxazol-3-ium-3-yl]propane-1-sulfonate has a molecular weight of 658.78 g/mol, XLogP of 7.54, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(Z)-(3-butyl-5-indol-1-yl-1,3-benzoxazol-2-ylidene)methyl]-5-indol-1-yl-1,3-benzoxazol-3-ium-3-yl]propane-1-sulfonate is sourced from PubChem (CID 59953304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).